121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.225809444331
  N      -3.155011      4.107296      5.010827
  Mo     -3.764868      2.940609      3.435257
  N      -4.294588      1.183645      4.508573
  C      -3.153562      0.440282      4.985436
  C      -2.020055      1.387752      5.367223
  N      -1.653297      2.274899      4.259147
  C      -0.915860      3.441333      4.762027
  C      -1.865910      4.315371      5.597505
  C      -0.868688      1.561568      3.245165
  C      -1.493412      1.849942      1.872294
  N      -2.919719      1.662027      1.937574
  H      -1.560804      5.370601      5.531410
  H      -1.845439      4.030735      6.661911
  H      -0.579953      4.015108      3.894456
  H      -0.043275      3.128846      5.351761
  H      -1.024943      1.229203      1.096059
  H      -1.315334      2.899873      1.617958
  H      -0.915490      0.488217      3.442567
  H       0.183520      1.863663      3.266917
  H      -3.404376     -0.131943      5.894285
  H      -2.815901     -0.294183      4.235056
  H      -2.386988      1.993099      6.198679
  H      -1.149440      0.809957      5.710852
  C     -13.053282      4.026501      9.648652
  C     -11.563294      4.150585      9.453089
  O     -10.968445      5.207194      9.459752
  N     -10.955006      2.935529      9.259942
  C      -9.606998      2.664583      9.034605
  C      -9.247495      1.383619      8.608311
  C      -7.925919      1.068809      8.361024
  C      -6.958354      2.035522      8.560608
  F      -5.664646      1.732348      8.277857
  C      -7.278559      3.317136      8.999068
  C      -6.204845      4.324436      9.238619
  O      -5.224537      4.082021      9.906701
  C      -6.378263      5.622317      8.473142
  C      -5.984286      5.202675      7.082363
  C      -6.954010      4.847721      6.134763
  C      -6.552188      4.307131      4.928863
  N      -5.277436      4.109131      4.622531
  C      -4.325697      4.460396      5.525123
  C      -4.648722      5.030607      6.765850
  C      -8.614702      3.621613      9.229597
  C       3.423023     -2.417731      6.868962
  C       2.248444     -2.555663      5.933003
  O       1.407212     -1.692297      5.779064
  N       2.245076     -3.754932      5.270749
  C       1.338342     -4.225858      4.323427
  C       1.670636     -5.365812      3.584683
  C       0.804294     -5.856338      2.626505
  C      -0.387520     -5.199746      2.382917
  F      -1.219069     -5.707120      1.443317
  C      -0.758082     -4.069424      3.110002
  C      -2.013505     -3.314491      2.907982
  O      -2.555334     -2.739142      3.837559
  C      -2.547493     -3.221013      1.488201
  C      -3.336187     -1.948458      1.360487
  C      -4.722677     -1.948862      1.185864
  C      -5.365894     -0.729361      1.204504
  N      -4.766064      0.427966      1.423659
  C      -3.429506      0.456613      1.638143
  C      -2.685973     -0.746158      1.530602
  C       0.115406     -3.608237      4.095336
  C      -8.671823     -6.628536     12.645223
  C      -8.376887     -7.019171     11.218557
  O      -8.316151     -8.165730     10.832890
  N      -8.186896     -5.927307     10.406694
  C      -7.901587     -5.886847      9.045934
  C      -7.791289     -7.034685      8.256543
  C      -7.508237     -6.916044      6.909594
  C      -7.333811     -5.670108      6.337097
  F      -7.060192     -5.635983      5.009696
  C      -7.436980     -4.497377      7.089792
  C      -7.275753     -3.114094      6.584072
  O      -7.398157     -2.162503      7.336988
  C      -6.959575     -2.925250      5.114109
  C      -6.817498     -1.468467      4.780770
  C      -7.953357     -0.687506      4.525932
  C      -7.748393      0.634333      4.206223
  N      -6.566368      1.228441      4.174514
  C      -5.448927      0.520243      4.476970
  C      -5.582150     -0.873411      4.755331
  C      -7.723833     -4.643172      8.450149
  H     -13.511533      3.575457      8.771063
  H     -13.266278      3.403792     10.514695
  H     -13.476019      5.014570      9.804578
  H     -11.563375      2.126742      9.209868
  H     -10.004074      0.627490      8.462483
  H      -7.639501      0.087468      8.016161
  H      -5.698233      6.375079      8.869965
  H      -7.407913      5.969932      8.500244
  H      -8.001691      4.982521      6.348482
  H      -7.286842      4.019931      4.187572
  H      -3.876420      5.270322      7.480389
  H      -8.889091      4.601182      9.583735
  H       4.355099     -2.463886      6.309816
  H       3.362056     -1.462325      7.381749
  H       3.413872     -3.220376      7.603022
  H       3.037523     -4.364873      5.438848
  H       2.607260     -5.871605      3.761940
  H       1.043898     -6.740585      2.058177
  H      -1.715947     -3.244666      0.781321
  H      -3.180951     -4.091130      1.298586
  H      -5.272768     -2.867006      1.056738
  H      -6.438590     -0.663947      1.051236
  H      -1.614430     -0.750323      1.668065
  H      -0.174683     -2.743071      4.668270
  H      -8.815444     -7.526710     13.238683
  H      -7.843966     -6.054864     13.056754
  H      -9.573866     -6.021773     12.688408
  H      -8.249890     -5.017804     10.849313
  H      -7.926069     -8.006439      8.701170
  H      -7.419810     -7.791677      6.286488
  H      -7.761025     -3.377731      4.524533
  H      -6.031723     -3.456753      4.887341
  H      -8.944167     -1.112225      4.556633
  H      -8.586214      1.279175      3.954991
  H      -4.707189     -1.488702      4.903396
  H      -7.802291     -3.735307      9.031644
  N      -3.728576      4.582609      2.079005
  H      -3.711214      5.368148      1.430169
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.260773984520
  N      -3.117043      4.137876      4.984288
  Mo     -3.747598      2.965004      3.421605
  N      -4.277085      1.231835      4.511726
  C      -3.136308      0.466051      4.989135
  C      -1.993850      1.398045      5.356942
  N      -1.630894      2.281146      4.229229
  C      -0.880297      3.456138      4.715595
  C      -1.817704      4.336744      5.553751
  C      -0.861049      1.553357      3.197294
  C      -1.499682      1.849598      1.834950
  N      -2.931169      1.676027      1.926127
  H      -1.504326      5.391857      5.478529
  H      -1.788319      4.057240      6.622166
  H      -0.548799      4.021824      3.836348
  H       0.000474      3.140122      5.296913
  H      -1.048297      1.221018      1.050560
  H      -1.310813      2.902873      1.572971
  H      -0.915120      0.476485      3.401796
  H       0.198070      1.847648      3.209664
  H      -3.388369     -0.098519      5.903688
  H      -2.815579     -0.280312      4.239545
  H      -2.343134      2.018208      6.190073
  H      -1.121087      0.814737      5.695861
  C     -13.080143      3.902549      9.511671
  C     -11.582605      4.078977      9.357048
  O     -11.027424      5.169978      9.371804
  N     -10.918038      2.880879      9.194866
  C      -9.546938      2.646804      9.008707
  C      -9.145613      1.363519      8.606973
  C      -7.805257      1.070091      8.397137
  C      -6.860482      2.061466      8.609911
  F      -5.555874      1.778648      8.362295
  C      -7.219686      3.347246      9.020767
  C      -6.169401      4.388605      9.260967
  O      -5.190819      4.175469      9.953736
  C      -6.347977      5.677778      8.461847
  C      -5.948966      5.255416      7.066001
  C      -6.929048      4.887135      6.124307
  C      -6.535006      4.330440      4.916657
  N      -5.254084      4.139867      4.610165
  C      -4.291791      4.504418      5.506759
  C      -4.606066      5.086641      6.747030
  C      -8.573949      3.631868      9.213765
  C       3.422137     -2.397395      6.920538
  C       2.237265     -2.538174      5.985776
  O       1.388637     -1.667178      5.840098
  N       2.226541     -3.743850      5.316192
  C       1.310893     -4.221319      4.367151
  C       1.653856     -5.365879      3.629019
  C       0.789364     -5.872031      2.668222
  C      -0.413184     -5.225665      2.421892
  F      -1.239501     -5.748485      1.481093
  C      -0.796724     -4.093375      3.147135
  C      -2.066676     -3.340630      2.947328
  O      -2.597412     -2.772757      3.892094
  C      -2.624557     -3.232290      1.527404
  C      -3.409360     -1.952382      1.392584
  C      -4.800405     -1.941264      1.234206
  C      -5.437605     -0.705733      1.252023
  N      -4.819536      0.454975      1.452797
  C      -3.472842      0.465063      1.641261
  C      -2.742110     -0.746882      1.539898
  C       0.075186     -3.614629      4.134245
  C      -8.603343     -6.739900     12.655642
  C      -8.343867     -7.113102     11.209497
  O      -8.303109     -8.267542     10.807609
  N      -8.160857     -6.009281     10.399910
  C      -7.903861     -5.948748      9.024404
  C      -7.818035     -7.085342      8.202257
  C      -7.561701     -6.934693      6.846467
  C      -7.390507     -5.671500      6.298546
  F      -7.144227     -5.609443      4.964769
  C      -7.469818     -4.510931      7.082422
  C      -7.308615     -3.101852      6.609614
  O      -7.412613     -2.178312      7.406621
  C      -7.016267     -2.852747      5.135050
  C      -6.864244     -1.388798      4.815794
  C      -7.991981     -0.585012      4.583353
  C      -7.768967      0.746367      4.260466
  N      -6.570076      1.322204      4.208810
  C      -5.466016      0.583120      4.494323
  C      -5.611371     -0.809066      4.771329
  C      -7.729450     -4.689649      8.449261
  H     -13.503007      3.422789      8.620722
  H     -13.302195      3.275932     10.383658
  H     -13.543809      4.882420      9.645247
  H     -11.499909      2.049945      9.138201
  H      -9.889948      0.584091      8.448497
  H      -7.488225      0.083773      8.066855
  H      -5.678085      6.446484      8.860719
  H      -7.388090      6.017533      8.475644
  H      -7.984411      5.019049      6.346004
  H      -7.272027      4.024630      4.176170
  H      -3.823982      5.332446      7.461861
  H      -8.878561      4.619019      9.542653
  H       4.361112     -2.441515      6.355500
  H       3.359813     -1.436673      7.436209
  H       3.422510     -3.205617      7.661520
  H       3.022971     -4.353091      5.481191
  H       2.604515     -5.865757      3.809309
  H       1.040562     -6.763866      2.099073
  H      -1.797461     -3.264568      0.806611
  H      -3.264026     -4.107064      1.344529
  H      -5.364841     -2.863967      1.119341
  H      -6.518378     -0.634900      1.108014
  H      -1.660667     -0.757941      1.667141
  H      -0.226216     -2.742173      4.704355
  H      -8.741552     -7.651606     13.241028
  H      -7.756400     -6.174549     13.062742
  H      -9.505020     -6.120668     12.734082
  H      -8.206237     -5.103709     10.858997
  H      -7.950729     -8.072598      8.629943
  H      -7.491755     -7.802960      6.195371
  H      -7.833301     -3.290845      4.545661
  H      -6.095124     -3.392069      4.874748
  H      -8.999156     -0.996099      4.631262
  H      -8.608396      1.407945      4.025143
  H      -4.734835     -1.441942      4.900617
  H      -7.789165     -3.787441      9.057533
  N      -3.723004      4.505066      2.116119
  H      -3.713752      5.280981      1.450433
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.284752002492
  N      -3.094037      4.160271      4.975720
  Mo     -3.737688      2.985815      3.418372
  N      -4.271207      1.270299      4.519178
  C      -3.136053      0.484493      5.000262
  C      -1.985839      1.402608      5.359554
  N      -1.621545      2.282391      4.218848
  C      -0.859949      3.460330      4.696461
  C      -1.787877      4.347274      5.534684
  C      -0.862559      1.542502      3.176823
  C      -1.506075      1.845651      1.819785
  N      -2.940269      1.688622      1.924512
  H      -1.465174      5.400853      5.454672
  H      -1.754603      4.070366      6.605169
  H      -0.528048      4.018619      3.810647
  H       0.023646      3.138467      5.272716
  H      -1.066716      1.210302      1.031745
  H      -1.306121      2.898650      1.552305
  H      -0.926078      0.465509      3.388762
  H       0.201346      1.827737      3.186838
  H      -3.393819     -0.074499      5.917238
  H      -2.829779     -0.270451      4.251920
  H      -2.320647      2.035507      6.191151
  H      -1.113596      0.814829      5.696386
  C     -13.091258      3.856316      9.381959
  C     -11.588832      4.047579      9.261619
  O     -11.045941      5.152985      9.283355
  N     -10.900957      2.858133      9.123638
  C      -9.518271      2.644132      8.970475
  C      -9.091148      1.359896      8.587616
  C      -7.739488      1.078981      8.409643
  C      -6.810511      2.085675      8.635777
  F      -5.499371      1.815132      8.418982
  C      -7.195775      3.373479      9.026205
  C      -6.162222      4.434426      9.272329
  O      -5.190021      4.239642      9.986273
  C      -6.337183      5.717461      8.452978
  C      -5.928613      5.295383      7.056772
  C      -6.913196      4.922174      6.117340
  C      -6.523098      4.356083      4.908498
  N      -5.238116      4.168885      4.606282
  C      -4.271247      4.538415      5.501667
  C      -4.580494      5.127546      6.741434
  C      -8.560934      3.646279      9.187308
  C       3.403379     -2.405695      6.946208
  C       2.215084     -2.549972      6.011297
  O       1.361647     -1.675335      5.867346
  N       2.198673     -3.757793      5.338153
  C       1.275555     -4.231806      4.388858
  C       1.618341     -5.379255      3.648611
  C       0.751698     -5.887759      2.685895
  C      -0.453264     -5.238570      2.441930
  F      -1.282221     -5.760728      1.499759
  C      -0.836655     -4.105787      3.168346
  C      -2.112287     -3.347927      2.970614
  O      -2.632795     -2.783203      3.924987
  C      -2.684482     -3.230614      1.553508
  C      -3.464017     -1.946841      1.415375
  C      -4.856250     -1.924254      1.266282
  C      -5.486497     -0.676513      1.282818
  N      -4.856258      0.484714      1.473590
  C      -3.504968      0.475666      1.648783
  C      -2.783780     -0.740869      1.551076
  C       0.036810     -3.622929      4.156755
  C      -8.532985     -6.849675     12.653025
  C      -8.286287     -7.189349     11.193238
  O      -8.244657     -8.342862     10.766243
  N      -8.115736     -6.070489     10.398873
  C      -7.872272     -5.987507      9.017515
  C      -7.789491     -7.113453      8.173575
  C      -7.546504     -6.935724      6.814656
  C      -7.386481     -5.658369      6.288660
  F      -7.153082     -5.567108      4.953007
  C      -7.463432     -4.510597      7.094361
  C      -7.312073     -3.085234      6.642626
  O      -7.414219     -2.179958      7.464535
  C      -7.033846     -2.803650      5.169188
  C      -6.886106     -1.338419      4.850478
  C      -8.010432     -0.528040      4.626223
  C      -7.782801      0.809388      4.295524
  N      -6.577199      1.380381      4.230841
  C      -5.483047      0.626893      4.511052
  C      -5.624845     -0.760849      4.793391
  C      -7.709043     -4.715672      8.462085
  H     -13.492268      3.364331      8.482832
  H     -13.332581      3.230931     10.254582
  H     -13.567183      4.835399      9.497740
  H     -11.470409      2.018089      9.060105
  H      -9.826220      0.568451      8.417673
  H      -7.403490      0.090828      8.091816
  H      -5.676780      6.493339      8.860149
  H      -7.382808      6.051812      8.451209
  H      -7.971729      5.053932      6.341846
  H      -7.256570      4.040538      4.165868
  H      -3.795067      5.374479      7.457428
  H      -8.886731      4.636548      9.497666
  H       4.346953     -2.448897      6.381140
  H       3.337536     -1.441766      7.460715
  H       3.409845     -3.214677      7.692016
  H       2.995301     -4.368461      5.501165
  H       2.573178     -5.880228      3.828826
  H       1.003674     -6.782584      2.114705
  H      -1.860642     -3.269986      0.824951
  H      -3.327569     -4.107857      1.376556
  H      -5.431277     -2.846101      1.159649
  H      -6.570210     -0.601605      1.144111
  H      -1.698199     -0.757556      1.672502
  H      -0.264916     -2.746619      4.727178
  H      -8.660560     -7.778423     13.218355
  H      -7.683463     -6.286946     13.068596
  H      -9.439148     -6.234351     12.759158
  H      -8.160425     -5.172734     10.875150
  H      -7.914015     -8.111094      8.587842
  H      -7.478550     -7.794205      6.144492
  H      -7.856175     -3.243310      4.582579
  H      -6.113384     -3.342747      4.893797
  H      -9.023902     -0.933747      4.684732
  H      -8.625952      1.473042      4.066480
  H      -4.744949     -1.396386      4.915965
  H      -7.766821     -3.821359      9.088523
  N      -3.720943      4.403734      2.190093
  H      -3.720246      5.166379      1.509601
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.292945634883
  N      -3.083862      4.189300      4.981165
  Mo     -3.739127      3.012760      3.425738
  N      -4.273433      1.304666      4.543864
  C      -3.142836      0.502015      5.021453
  C      -1.982040      1.408086      5.369969
  N      -1.620385      2.284931      4.219959
  C      -0.852486      3.467051      4.687128
  C      -1.770518      4.361593      5.528569
  C      -0.873614      1.536043      3.169407
  C      -1.521149      1.843931      1.815873
  N      -2.956436      1.702357      1.930514
  H      -1.436625      5.412398      5.446140
  H      -1.731476      4.086352      6.600031
  H      -0.522148      4.016019      3.794179
  H       0.034775      3.141779      5.256502
  H      -1.092377      1.202129      1.026161
  H      -1.308853      2.894292      1.542630
  H      -0.945934      0.460728      3.388967
  H       0.193581      1.812901      3.180943
  H      -3.402091     -0.053908      5.939849
  H      -2.852573     -0.258839      4.272178
  H      -2.298396      2.051772      6.201006
  H      -1.107909      0.817745      5.698886
  C     -13.063053      3.742881      9.158870
  C     -11.560425      3.961871      9.100528
  O     -11.042689      5.081039      9.147344
  N     -10.840043      2.790723      8.990824
  C      -9.446135      2.611363      8.892133
  C      -8.976145      1.335817      8.528371
  C      -7.612181      1.082999      8.404330
  C      -6.715320      2.111629      8.665408
  F      -5.392521      1.870058      8.501283
  C      -7.144928      3.392774      9.033251
  C      -6.145438      4.482514      9.297083
  O      -5.185675      4.316007     10.035786
  C      -6.325155      5.756850      8.461998
  C      -5.911037      5.338580      7.065506
  C      -6.900536      4.956611      6.134587
  C      -6.517516      4.378584      4.927842
  N      -5.231746      4.199501      4.622824
  C      -4.259332      4.578953      5.509758
  C      -4.561349      5.175354      6.748923
  C      -8.521809      3.637521      9.140129
  C       3.372887     -2.427269      6.954201
  C       2.181488     -2.570737      6.023126
  O       1.322845     -1.697481      5.891220
  N       2.162051     -3.772866      5.339745
  C       1.232395     -4.237767      4.390933
  C       1.575422     -5.379326      3.639986
  C       0.706743     -5.884013      2.676015
  C      -0.501368     -5.234472      2.444452
  F      -1.334231     -5.749183      1.500045
  C      -0.885081     -4.110018      3.181804
  C      -2.167687     -3.352741      2.995951
  O      -2.679785     -2.799973      3.961729
  C      -2.752562     -3.221768      1.585357
  C      -3.523692     -1.933541      1.449522
  C      -4.916142     -1.897127      1.315115
  C      -5.535794     -0.640724      1.334653
  N      -4.893896      0.517458      1.511568
  C      -3.539268      0.490862      1.666353
  C      -2.829661     -0.730960      1.571923
  C      -0.008918     -3.628586      4.169624
  C      -8.472735     -6.923423     12.655604
  C      -8.243326     -7.234937     11.186847
  O      -8.207849     -8.383891     10.740731
  N      -8.081091     -6.106553     10.406752
  C      -7.852797     -6.005722      9.022390
  C      -7.778788     -7.121182      8.162208
  C      -7.550106     -6.922388      6.802608
  C      -7.396603     -5.636035      6.295061
  F      -7.177056     -5.522291      4.958407
  C      -7.465730     -4.499858      7.117823
  C      -7.319356     -3.063223      6.685920
  O      -7.415293     -2.175132      7.527995
  C      -7.055116     -2.754235      5.216871
  C      -6.907642     -1.288722      4.907579
  C      -8.026349     -0.470627      4.694349
  C      -7.794170      0.868303      4.361063
  N      -6.584877      1.432189      4.282975
  C      -5.499299      0.666116      4.553274
  C      -5.640048     -0.717627      4.837849
  C      -7.696353     -4.725341      8.484734
  H     -13.420813      3.244142      8.243849
  H     -13.332401      3.110629     10.019822
  H     -13.559346      4.714579      9.255831
  H     -11.387321      1.937704      8.906064
  H      -9.688336      0.528999      8.328886
  H      -7.244157      0.101260      8.097397
  H      -5.680033      6.542521      8.876474
  H      -7.375920      6.078896      8.449385
  H      -7.959086      5.084057      6.366210
  H      -7.248344      4.046487      4.189689
  H      -3.773029      5.424059      7.462175
  H      -8.883313      4.623433      9.426374
  H       4.317157     -2.462311      6.387333
  H       3.301885     -1.466106      7.474519
  H       3.389618     -3.241305      7.696109
  H       2.960477     -4.383540      5.494221
  H       2.534010     -5.878269      3.812393
  H       0.959508     -6.774172      2.096324
  H      -1.933733     -3.268667      0.850022
  H      -3.398365     -4.099058      1.411128
  H      -5.502512     -2.814181      1.218578
  H      -6.621282     -0.561027      1.206875
  H      -1.742678     -0.755369      1.684951
  H      -0.309325     -2.755172      4.746247
  H      -8.593658     -7.864719     13.202521
  H      -7.618989     -6.367650     13.075079
  H      -9.377420     -6.308817     12.787695
  H      -8.120255     -5.215988     10.897040
  H      -7.898629     -8.124488      8.565691
  H      -7.488549     -7.771266      6.118249
  H      -7.881999     -3.192612      4.633235
  H      -6.140343     -3.296125      4.924252
  H      -9.043530     -0.867839      4.762559
  H      -8.639146      1.533857      4.142129
  H      -4.761600     -1.357394      4.948878
  H      -7.747769     -3.839386      9.125258
  N      -3.747132      4.309766      2.263709
  H      -3.768746      5.051325      1.561569
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.296741081784
  N      -3.095729      4.223340      5.009869
  Mo     -3.763718      3.045102      3.458454
  N      -4.291577      1.335597      4.594796
  C      -3.162372      0.523438      5.054686
  C      -1.992049      1.421214      5.395589
  N      -1.638836      2.297968      4.244914
  C      -0.869664      3.483564      4.700492
  C      -1.777929      4.382222      5.549922
  C      -0.902891      1.546431      3.189541
  C      -1.558999      1.850071      1.839766
  N      -2.993838      1.717153      1.965219
  H      -1.433796      5.429900      5.471433
  H      -1.734698      4.103568      6.620127
  H      -0.546820      4.026478      3.801477
  H       0.024021      3.161114      5.261026
  H      -1.139764      1.201532      1.050652
  H      -1.339726      2.896167      1.557953
  H      -0.978063      0.472971      3.413943
  H       0.165144      1.819188      3.198568
  H      -3.415523     -0.036685      5.972081
  H      -2.885418     -0.235404      4.298485
  H      -2.291872      2.065354      6.231897
  H      -1.115732      0.826451      5.709552
  C     -12.933585      3.462880      8.744436
  C     -11.442905      3.746418      8.803214
  O     -10.981337      4.883246      8.913646
  N     -10.665380      2.611335      8.725803
  C      -9.262335      2.497032      8.723931
  C      -8.709669      1.251164      8.377129
  C      -7.331525      1.061463      8.350266
  C      -6.504666      2.125893      8.690295
  F      -5.163523      1.947400      8.621252
  C      -7.018386      3.382617      9.035365
  C      -6.092034      4.523970      9.345444
  O      -5.152525      4.403198     10.116271
  C      -6.306398      5.793159      8.510854
  C      -5.903450      5.381834      7.110564
  C      -6.901299      4.983554      6.197471
  C      -6.529595      4.389243      4.997199
  N      -5.247272      4.223116      4.676363
  C      -4.265283      4.623811      5.541517
  C      -4.556834      5.227751      6.779549
  C      -8.408290      3.561887      9.044029
  C       3.308338     -2.469814      6.960894
  C       2.113044     -2.602775      6.035000
  O       1.241328     -1.740738      5.937312
  N       2.104475     -3.784000      5.318666
  C       1.175372     -4.233190      4.363368
  C       1.529386     -5.347128      3.578491
  C       0.662337     -5.836719      2.606945
  C      -0.556436     -5.199621      2.403615
  F      -1.387545     -5.697112      1.448959
  C      -0.952197     -4.104496      3.176338
  C      -2.248678     -3.365274      3.020468
  O      -2.765651     -2.849714      4.003592
  C      -2.843601     -3.208088      1.618477
  C      -3.603266     -1.912095      1.505304
  C      -4.997395     -1.861354      1.400973
  C      -5.603564     -0.600846      1.438041
  N      -4.947229      0.550002      1.597168
  C      -3.589518      0.511747      1.715230
  C      -2.894612     -0.717939      1.614718
  C      -0.074841     -3.635462      4.168056
  C      -8.423856     -6.934728     12.692652
  C      -8.229344     -7.228672     11.216357
  O      -8.217466     -8.369980     10.755607
  N      -8.069911     -6.093133     10.448482
  C      -7.867795     -5.977640      9.062382
  C      -7.820476     -7.082808      8.189199
  C      -7.615201     -6.870533      6.828904
  C      -7.459218     -5.580662      6.333705
  F      -7.262822     -5.452756      4.994921
  C      -7.502832     -4.454209      7.169879
  C      -7.349613     -3.015398      6.751400
  O      -7.423528     -2.133665      7.602942
  C      -7.103124     -2.693630      5.283845
  C      -6.942858     -1.226917      4.999247
  C      -8.054686     -0.396417      4.803135
  C      -7.813400      0.939104      4.474091
  N      -6.600621      1.488609      4.380703
  C      -5.519092      0.710367      4.632621
  C      -5.670667     -0.672055      4.914833
  C      -7.709652     -4.692959      8.537508
  H     -13.200697      2.971055      7.796361
  H     -13.238202      2.799964      9.568667
  H     -13.477079      4.409862      8.823513
  H     -11.165660      1.736883      8.588528
  H      -9.367166      0.418981      8.110969
  H      -6.899898      0.103360      8.050483
  H      -5.677510      6.593810      8.919972
  H      -7.363232      6.093026      8.510360
  H      -7.956766      5.100748      6.443624
  H      -7.265106      4.032243      4.276675
  H      -3.763160      5.480834      7.483774
  H      -8.835483      4.528937      9.299350
  H       4.248373     -2.474770      6.387684
  H       3.227036     -1.526069      7.509452
  H       3.342877     -3.304497      7.677502
  H       2.911527     -4.388133      5.450808
  H       2.496315     -5.834614      3.728855
  H       0.924030     -6.705036      2.000650
  H      -2.032084     -3.255398      0.875914
  H      -3.495776     -4.078340      1.435748
  H      -5.594708     -2.771198      1.315877
  H      -6.690654     -0.511694      1.336253
  H      -1.807215     -0.753732      1.709736
  H      -0.380969     -2.780940      4.767786
  H      -8.544593     -7.881591     13.228536
  H      -7.555868     -6.395001     13.101467
  H      -9.316876     -6.311266     12.852491
  H      -8.089705     -5.208806     10.950421
  H      -7.941995     -8.088607      8.583806
  H      -7.574087     -7.711222      6.134560
  H      -7.940214     -3.117735      4.704848
  H      -6.202583     -3.245420      4.968072
  H      -9.074065     -0.781857      4.882190
  H      -8.654168      1.613701      4.270794
  H      -4.799550     -1.323033      5.006877
  H      -7.740390     -3.814907      9.188515
  N      -3.801168      4.339519      2.259710
  H      -3.843863      5.065115      1.541079
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.299706119566
  N      -3.111307      4.263163      5.056832
  Mo     -3.781554      3.095238      3.495042
  N      -4.316472      1.372060      4.638792
  C      -3.194881      0.548710      5.092117
  C      -2.016615      1.433405      5.440073
  N      -1.659266      2.311582      4.293875
  C      -0.891289      3.498601      4.746867
  C      -1.792509      4.399421      5.599738
  C      -0.927154      1.560351      3.235936
  C      -1.573430      1.872524      1.883714
  N      -3.008976      1.755151      2.000362
  H      -1.431094      5.442239      5.535066
  H      -1.754643      4.110718      6.667350
  H      -0.567174      4.036583      3.845600
  H       0.004304      3.176254      5.304799
  H      -1.156802      1.220444      1.096085
  H      -1.336769      2.914374      1.602187
  H      -1.013340      0.487983      3.458073
  H       0.142956      1.823439      3.259125
  H      -3.454368     -0.019207      6.002791
  H      -2.923164     -0.205825      4.329308
  H      -2.304394      2.077227      6.280454
  H      -1.141619      0.832320      5.744850
  C     -12.776124      3.152988      8.329004
  C     -11.309738      3.499765      8.508805
  O     -10.913566      4.652226      8.677587
  N     -10.476338      2.404987      8.466984
  C      -9.073441      2.356701      8.564866
  C      -8.440199      1.145336      8.239634
  C      -7.058855      1.018479      8.311492
  C      -6.308669      2.113351      8.726667
  F      -4.958573      1.994835      8.754832
  C      -6.903443      3.341809      9.044538
  C      -6.057232      4.531626      9.397989
  O      -5.146804      4.462031     10.207715
  C      -6.314050      5.797961      8.569035
  C      -5.914664      5.415925      7.160538
  C      -6.913366      5.020564      6.248761
  C      -6.543161      4.424523      5.050180
  N      -5.260977      4.264242      4.728665
  C      -4.278354      4.671951      5.586050
  C      -4.568790      5.274163      6.825065
  C      -8.296911      3.454823      8.955702
  C       3.225185     -2.548032      6.959875
  C       2.028273     -2.659886      6.034994
  O       1.156884     -1.797533      5.961562
  N       2.019583     -3.820962      5.289016
  C       1.090873     -4.244636      4.323075
  C       1.448609     -5.334866      3.508628
  C       0.583894     -5.801912      2.525591
  C      -0.637072     -5.164676      2.341938
  F      -1.467889     -5.639739      1.375716
  C      -1.037181     -4.093634      3.144206
  C      -2.340159     -3.361286      3.008498
  O      -2.863562     -2.879116      4.004293
  C      -2.931524     -3.167157      1.611926
  C      -3.670993     -1.859338      1.522459
  C      -5.065026     -1.786372      1.436435
  C      -5.651717     -0.519250      1.494572
  N      -4.978221      0.619633      1.654218
  C      -3.619512      0.561328      1.751029
  C      -2.943289     -0.677947      1.636208
  C      -0.160687     -3.645996      4.145798
  C      -8.383982     -6.865070     12.764070
  C      -8.209837     -7.161463     11.286829
  O      -8.211823     -8.302094     10.829419
  N      -8.052120     -6.029493     10.515561
  C      -7.864700     -5.918478      9.127943
  C      -7.829640     -7.025730      8.258645
  C      -7.637828     -6.818310      6.896472
  C      -7.483384     -5.531242      6.396318
  F      -7.300975     -5.406635      5.055227
  C      -7.515314     -4.402784      7.228784
  C      -7.362115     -2.967087      6.803579
  O      -7.428754     -2.080054      7.650402
  C      -7.125511     -2.649631      5.336248
  C      -6.966080     -1.184065      5.057538
  C      -8.077150     -0.354706      4.859685
  C      -7.836574      0.978005      4.529063
  N      -6.625139      1.526142      4.433112
  C      -5.541717      0.749868      4.685697
  C      -5.694246     -0.632052      4.969181
  C      -7.708429     -4.636014      8.598615
  H     -12.949165      2.673541      7.353950
  H     -13.113359      2.457098      9.111262
  H     -13.365056      4.073286      8.386358
  H     -10.922782      1.511433      8.277804
  H      -9.035064      0.291258      7.907888
  H      -6.571534      0.085003      8.022730
  H      -5.710951      6.612831      8.986768
  H      -7.378580      6.069140      8.581344
  H      -7.967415      5.129358      6.500267
  H      -7.274786      4.054304      4.334271
  H      -3.775383      5.522168      7.530147
  H      -8.787358      4.398203      9.179786
  H       4.163886     -2.537707      6.386028
  H       3.142815     -1.618653      7.531143
  H       3.264523     -3.399447      7.655012
  H       2.827229     -4.427353      5.405012
  H       2.417593     -5.820298      3.644496
  H       0.848382     -6.652080      1.896931
  H      -2.122116     -3.216527      0.868282
  H      -3.593273     -4.025816      1.410630
  H      -5.677131     -2.684978      1.350006
  H      -6.738669     -0.416335      1.410763
  H      -1.856597     -0.730240      1.722357
  H      -0.467180     -2.808435      4.767081
  H      -8.504606     -7.810639     13.300956
  H      -7.508783     -6.330834     13.162550
  H      -9.269169     -6.234874     12.935396
  H      -8.061704     -5.144296     11.015730
  H      -7.950110     -8.028740      8.658570
  H      -7.606422     -7.660554      6.204899
  H      -7.962413     -3.078342      4.760698
  H      -6.232218     -3.207345      5.011323
  H      -9.096087     -0.738104      4.940890
  H      -8.678887      1.650672      4.327651
  H      -4.825952     -1.284076      5.061688
  H      -7.729992     -3.756595      9.246682
  N      -3.855227      4.366541      2.270848
  H      -3.927677      5.063838      1.527207
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.301966118674
  N      -3.128724      4.300921      5.070548
  Mo     -3.795955      3.139444      3.501381
  N      -4.341356      1.402855      4.651213
  C      -3.227332      0.574839      5.109980
  C      -2.044521      1.450320      5.467035
  N      -1.678081      2.325016      4.323653
  C      -0.913871      3.515711      4.771540
  C      -1.811349      4.419985      5.620035
  C      -0.943008      1.572008      3.270091
  C      -1.571711      1.889572      1.911855
  N      -3.007790      1.785501      2.011265
  H      -1.434614      5.458094      5.567518
  H      -1.783316      4.124226      6.685947
  H      -0.587105      4.046683      3.867165
  H      -0.017307      3.198635      5.331819
  H      -1.151783      1.232781      1.129807
  H      -1.318112      2.926932      1.629731
  H      -1.040227      0.500607      3.490511
  H       0.128706      1.826225      3.311080
  H      -3.498012      0.006091      6.016966
  H      -2.953113     -0.179324      4.347022
  H      -2.326995      2.096311      6.307312
  H      -1.172552      0.844915      5.771617
  C     -12.616727      2.879953      8.073644
  C     -11.177025      3.285766      8.326217
  O     -10.839079      4.454054      8.508460
  N     -10.299553      2.226588      8.332690
  C      -8.902178      2.234160      8.496765
  C      -8.211104      1.045475      8.213841
  C      -6.832997      0.971639      8.349391
  C      -6.141040      2.096152      8.784017
  F      -4.788660      2.023678      8.872453
  C      -6.793898      3.304462      9.061641
  C      -6.014395      4.533758      9.427711
  O      -5.121475      4.515487     10.259092
  C      -6.320154      5.789555      8.597296
  C      -5.933790      5.435970      7.178818
  C      -6.931995      5.044660      6.265625
  C      -6.560146      4.452007      5.065424
  N      -5.276382      4.296907      4.745254
  C      -4.295825      4.711700      5.597979
  C      -4.588818      5.309864      6.837723
  C      -8.185554      3.363082      8.908715
  C       3.127455     -2.602953      7.005146
  C       1.938049     -2.699461      6.069820
  O       1.067139     -1.836916      6.005782
  N       1.935030     -3.846933      5.304379
  C       1.014741     -4.252057      4.323304
  C       1.381724     -5.325080      3.491046
  C       0.526600     -5.775668      2.492883
  C      -0.694197     -5.137708      2.313065
  F      -1.517423     -5.596802      1.332508
  C      -1.103227     -4.083301      3.132048
  C      -2.409662     -3.356250      2.999100
  O      -2.948815     -2.902701      3.999317
  C      -2.986737     -3.135381      1.602054
  C      -3.708817     -1.818080      1.525143
  C      -5.102417     -1.727928      1.448900
  C      -5.673989     -0.455655      1.519799
  N      -4.987473      0.674123      1.679601
  C      -3.628207      0.600682      1.764530
  C      -2.966424     -0.646704      1.642228
  C      -0.236119     -3.652389      4.148509
  C      -8.337366     -6.796382     12.802203
  C      -8.190486     -7.096418     11.323315
  O      -8.211940     -8.237142     10.869303
  N      -8.033678     -5.967914     10.547599
  C      -7.867050     -5.861695      9.157476
  C      -7.851939     -6.971370      8.291677
  C      -7.680020     -6.769571      6.926413
  C      -7.525833     -5.485531      6.420251
  F      -7.363942     -5.364994      5.076002
  C      -7.538215     -4.354688      7.249231
  C      -7.383996     -2.922850      6.816169
  O      -7.432071     -2.032081      7.659233
  C      -7.162217     -2.609915      5.347372
  C      -7.000603     -1.145300      5.065684
  C      -8.108282     -0.313979      4.860441
  C      -7.862130      1.017133      4.530123
  N      -6.649789      1.561803      4.437884
  C      -5.566943      0.785617      4.697475
  C      -5.727637     -0.597054      4.981382
  C      -7.711249     -4.581714      8.622464
  H     -12.721625      2.390705      7.094303
  H     -12.966778      2.173329      8.839879
  H     -13.242820      3.776475      8.096419
  H     -10.700051      1.314681      8.129545
  H      -8.752936      0.166993      7.860020
  H      -6.312435      0.050258      8.089736
  H      -5.736796      6.617938      9.015703
  H      -7.390633      6.034815      8.633006
  H      -7.985313      5.143996      6.520930
  H      -7.286725      4.070884      4.350996
  H      -3.796140      5.556290      7.543519
  H      -8.721290      4.288494      9.097346
  H       4.070752     -2.582486      6.440150
  H       3.039243     -1.683836      7.591257
  H       3.163637     -3.465710      7.685618
  H       2.741572     -4.455381      5.416695
  H       2.350918     -5.809209      3.625213
  H       0.797820     -6.612925      1.850927
  H      -2.174243     -3.188327      0.862788
  H      -3.656252     -3.983614      1.382981
  H      -5.726004     -2.617699      1.361099
  H      -6.760433     -0.342700      1.448333
  H      -1.880557     -0.711487      1.724744
  H      -0.547740     -2.827861      4.783586
  H      -8.459184     -7.740090     13.341285
  H      -7.451353     -6.270630     13.186534
  H      -9.211847     -6.156221     12.988020
  H      -8.027816     -5.081780     11.045943
  H      -7.972533     -7.971489      8.697637
  H      -7.664504     -7.613785      6.237531
  H      -8.002407     -3.041618      4.779008
  H      -6.277083     -3.174951      5.012829
  H      -9.128719     -0.693304      4.937286
  H      -8.703008      1.690135      4.324722
  H      -4.864978     -1.253540      5.079054
  H      -7.717910     -3.700563      9.267590
  N      -3.915292      4.377904      2.252875
  H      -4.024348      5.033431      1.477164
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.303669163764
  N      -3.140375      4.332541      5.061845
  Mo     -3.816676      3.164668      3.502879
  N      -4.366862      1.423918      4.666730
  C      -3.256508      0.598218      5.134806
  C      -2.070293      1.469995      5.491593
  N      -1.698631      2.331035      4.341943
  C      -0.932798      3.526999      4.770913
  C      -1.822273      4.441955      5.611634
  C      -0.964892      1.565457      3.298258
  C      -1.583361      1.877423      1.935867
  N      -3.020229      1.786010      2.025765
  H      -1.433253      5.475612      5.559917
  H      -1.800735      4.148192      6.678343
  H      -0.609910      4.045433      3.857706
  H      -0.032182      3.219823      5.331190
  H      -1.163785      1.210256      1.162151
  H      -1.316792      2.909073      1.644723
  H      -1.072087      0.496155      3.524762
  H       0.108887      1.810528      3.345534
  H      -3.534980      0.036750      6.044011
  H      -2.979095     -0.160663      4.377423
  H      -2.348703      2.123133      6.327808
  H      -1.201949      0.861621      5.800934
  C     -12.522221      2.878975      7.872424
  C     -11.095624      3.291363      8.183011
  O     -10.769331      4.462729      8.370671
  N     -10.216214      2.235541      8.232022
  C      -8.826160      2.248519      8.448516
  C      -8.122425      1.059066      8.203093
  C      -6.748909      0.994189      8.383110
  C      -6.074259      2.123409      8.823947
  F      -4.723460      2.055972      8.948428
  C      -6.739461      3.329135      9.070467
  C      -5.978633      4.563175      9.442586
  O      -5.096006      4.559807     10.285743
  C      -6.295096      5.816656      8.614277
  C      -5.933847      5.475612      7.186956
  C      -6.937347      5.089984      6.276948
  C      -6.572344      4.489403      5.076665
  N      -5.289507      4.324873      4.753004
  C      -4.304751      4.745925      5.595981
  C      -4.592475      5.348280      6.834800
  C      -8.126268      3.382459      8.872084
  C       3.029596     -2.633300      7.072758
  C       1.847407     -2.725675      6.127747
  O       0.972197     -1.866818      6.067648
  N       1.857524     -3.863124      5.347248
  C       0.948998     -4.260259      4.351595
  C       1.333652     -5.316484      3.505762
  C       0.491840     -5.759652      2.492964
  C      -0.733317     -5.130101      2.312427
  F      -1.544029     -5.582426      1.318090
  C      -1.159707     -4.092117      3.143691
  C      -2.474061     -3.379256      3.009257
  O      -3.032132     -2.953983      4.011542
  C      -3.035894     -3.135958      1.609681
  C      -3.747558     -1.812189      1.543615
  C      -5.141113     -1.712102      1.476380
  C      -5.703611     -0.436264      1.555864
  N      -5.008749      0.688601      1.712597
  C      -3.648885      0.606296      1.788254
  C      -2.996343     -0.646669      1.661294
  C      -0.306237     -3.669452      4.175259
  C      -8.205813     -6.888400     12.789444
  C      -8.092825     -7.167604     11.303387
  O      -8.130101     -8.301832     10.833718
  N      -7.947034     -6.028289     10.540707
  C      -7.810116     -5.902370      9.148891
  C      -7.814524     -6.999927      8.267420
  C      -7.671576     -6.779589      6.901558
  C      -7.526881     -5.488746      6.410168
  F      -7.393620     -5.349345      5.064493
  C      -7.520246     -4.369366      7.254963
  C      -7.373773     -2.932493      6.838263
  O      -7.406091     -2.056225      7.694356
  C      -7.180200     -2.600471      5.369455
  C      -7.025806     -1.133228      5.082740
  C      -8.135937     -0.305893      4.872112
  C      -7.891441      1.026270      4.537873
  N      -6.680745      1.576176      4.445667
  C      -5.593853      0.807335      4.712749
  C      -5.754640     -0.577728      4.999937
  C      -7.664297     -4.614938      8.628553
  H     -12.583843      2.382171      6.893212
  H     -12.903104      2.176204      8.627564
  H     -13.151239      3.773748      7.862207
  H     -10.605327      1.320834      8.019614
  H      -8.643159      0.172740      7.839976
  H      -6.223958      0.070580      8.147819
  H      -5.702010      6.640215      9.029517
  H      -7.363490      6.067905      8.674354
  H      -7.989308      5.191011      6.537875
  H      -7.301633      4.103763      4.367512
  H      -3.795063      5.595821      7.535197
  H      -8.670662      4.307836      9.034071
  H       3.977088     -2.600237      6.515294
  H       2.931273     -1.721905      7.669344
  H       3.067020     -3.503977      7.743172
  H       2.667060     -4.467854      5.458370
  H       2.306600     -5.792851      3.641274
  H       0.776516     -6.584459      1.840684
  H      -2.218808     -3.187558      0.875572
  H      -3.710995     -3.975482      1.374135
  H      -5.771832     -2.596924      1.388800
  H      -6.789713     -0.317199      1.495313
  H      -1.910378     -0.718508      1.738179
  H      -0.630855     -2.858746      4.821676
  H      -8.321074     -7.839442     13.317055
  H      -7.309024     -6.372638     13.162370
  H      -9.072250     -6.246172     13.004091
  H      -7.927105     -5.149548     11.051729
  H      -7.927694     -8.005320      8.662608
  H      -7.671652     -7.614356      6.200946
  H      -8.027835     -3.033066      4.812776
  H      -6.299479     -3.161367      5.015767
  H      -9.156312     -0.688171      4.944970
  H      -8.734773      1.694781      4.326988
  H      -4.891416     -1.233015      5.101985
  H      -7.656354     -3.742784      9.285847
  N      -3.985097      4.363219      2.230458
  H      -4.131237      4.968312      1.421057
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.305174798898
  N      -3.164499      4.352945      5.066498
  Mo     -3.842898      3.187233      3.511667
  N      -4.398046      1.442912      4.671868
  C      -3.292892      0.616548      5.149528
  C      -2.108337      1.484423      5.517929
  N      -1.724203      2.340773      4.371018
  C      -0.959225      3.537849      4.794536
  C      -1.849441      4.455967      5.626573
  C      -0.983064      1.573071      3.334516
  C      -1.584761      1.890934      1.966633
  N      -3.022367      1.805108      2.041554
  H      -1.453471      5.487373      5.583896
  H      -1.842559      4.157874      6.692451
  H      -0.636827      4.052090      3.878332
  H      -0.057046      3.239596      5.358068
  H      -1.158912      1.222955      1.196696
  H      -1.310201      2.921486      1.677856
  H      -1.098483      0.502985      3.555063
  H       0.092098      1.811069      3.392112
  H      -3.581591      0.056232      6.056291
  H      -3.007460     -0.140803      4.393453
  H      -2.392361      2.137562      6.352571
  H      -1.246958      0.870438      5.836370
  C     -12.369305      2.745422      7.688146
  C     -10.961771      3.180975      8.052305
  O     -10.658184      4.359356      8.242873
  N     -10.070451      2.137822      8.143992
  C      -8.689798      2.173057      8.411465
  C      -7.959755      0.993239      8.201053
  C      -6.589907      0.955469      8.421794
  C      -5.944579      2.102152      8.869457
  F      -4.596061      2.058644      9.026695
  C      -6.640217      3.298016      9.089816
  C      -5.934271      4.560009      9.478696
  O      -5.058050      4.594076     10.329364
  C      -6.297825      5.800160      8.646182
  C      -5.959239      5.466618      7.213990
  C      -6.965529      5.082498      6.307471
  C      -6.601424      4.490309      5.101719
  N      -5.318391      4.328113      4.773349
  C      -4.331153      4.755882      5.609877
  C      -4.617960      5.349042      6.851160
  C      -8.022775      3.320533      8.849003
  C       2.917293     -2.666548      7.136776
  C       1.746774     -2.751347      6.175810
  O       0.869919     -1.892824      6.113586
  N       1.769010     -3.880928      5.383007
  C       0.874902     -4.268205      4.369624
  C       1.275479     -5.310483      3.513204
  C       0.448111     -5.743026      2.483244
  C      -0.777908     -5.116161      2.296107
  F      -1.574450     -5.558885      1.285860
  C      -1.219553     -4.091278      3.136455
  C      -2.537268     -3.385859      2.994806
  O      -3.116229     -2.987094      3.996345
  C      -3.078447     -3.117778      1.590495
  C      -3.777870     -1.785854      1.536057
  C      -5.171351     -1.674488      1.470571
  C      -5.724223     -0.394174      1.560514
  N      -5.019085      0.724159      1.724747
  C      -3.658759      0.630956      1.800527
  C      -3.016577     -0.627553      1.663919
  C      -0.381611     -3.680819      4.185903
  C      -8.138716     -6.825302     12.806531
  C      -8.041890     -7.114993     11.320754
  O      -8.084921     -8.253197     10.858366
  N      -7.903218     -5.979911     10.548906
  C      -7.781527     -5.862307      9.154449
  C      -7.791280     -6.965903      8.279613
  C      -7.663312     -6.754141      6.910497
  C      -7.527886     -5.465614      6.409063
  F      -7.408899     -5.335593      5.061119
  C      -7.516242     -4.340046      7.246823
  C      -7.378825     -2.904173      6.820631
  O      -7.407920     -2.020744      7.672447
  C      -7.200421     -2.577558      5.348242
  C      -7.054172     -1.110847      5.062482
  C      -8.165249     -0.286828      4.840612
  C      -7.919684      1.047478      4.508982
  N      -6.709406      1.599967      4.428730
  C      -5.624667      0.832220      4.707110
  C      -5.786280     -0.551361      4.993749
  C      -7.645341     -4.577527      8.623808
  H     -12.383231      2.239690      6.711264
  H     -12.770535      2.042893      8.433558
  H     -13.010660      3.630794      7.644756
  H     -10.437255      1.216002      7.922239
  H      -8.448543      0.091561      7.831244
  H      -6.049369      0.032781      8.208990
  H      -5.712018      6.639995      9.040449
  H      -7.369158      6.029711      8.740089
  H      -8.017684      5.176985      6.573169
  H      -7.331744      4.102279      4.394116
  H      -3.817483      5.602377      7.547045
  H      -8.590273      4.235493      8.991654
  H       3.871748     -2.625417      6.591004
  H       2.809854     -1.761550      7.742066
  H       2.948386     -3.544435      7.798816
  H       2.578561     -4.485150      5.497545
  H       2.249455     -5.784263      3.654523
  H       0.744632     -6.557620      1.822636
  H      -2.254031     -3.166310      0.864415
  H      -3.761857     -3.945260      1.335991
  H      -5.809312     -2.553890      1.375310
  H      -6.810362     -0.265969      1.504318
  H      -1.930800     -0.708762      1.740923
  H      -0.718516     -2.882164      4.841803
  H      -8.249481     -7.772680     13.342330
  H      -7.236948     -6.307905     13.166185
  H      -9.002471     -6.180324     13.025902
  H      -7.878152     -5.097939     11.054332
  H      -7.897011     -7.969456      8.682609
  H      -7.667722     -7.593960      6.215218
  H      -8.049566     -3.012875      4.795900
  H      -6.317987     -3.133811      4.989757
  H      -9.185144     -0.672221      4.899920
  H      -8.762232      1.714218      4.288107
  H      -4.923020     -1.206542      5.105001
  H      -7.633719     -3.700831      9.275655
  N      -4.062644      4.354878      2.229020
  H      -4.244747      4.905408      1.388757
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.306735194377
  N      -3.173993      4.373776      5.034593
  Mo     -3.871995      3.188496      3.509284
  N      -4.426444      1.459460      4.686374
  C      -3.323330      0.637126      5.175976
  C      -2.136490      1.505835      5.537910
  N      -1.745517      2.341946      4.379930
  C      -0.973987      3.542677      4.777526
  C      -1.857994      4.477818      5.595260
  C      -1.007148      1.554921      3.357106
  C      -1.604409      1.861174      1.985564
  N      -3.042968      1.784256      2.060069
  H      -1.456255      5.506363      5.542512
  H      -1.859230      4.191481      6.664467
  H      -0.658852      4.041072      3.849637
  H      -0.067216      3.257400      5.340786
  H      -1.181390      1.181696      1.223878
  H      -1.324428      2.886867      1.684074
  H      -1.131010      0.487457      3.586760
  H       0.070354      1.784167      3.410313
  H      -3.616530      0.090414      6.089515
  H      -3.036357     -0.129035      4.429308
  H      -2.421771      2.169228      6.364275
  H      -1.282173      0.888308      5.869292
  C     -12.271438      2.791880      7.514912
  C     -10.875697      3.226471      7.924631
  O     -10.572556      4.406546      8.112460
  N      -9.993234      2.180009      8.061627
  C      -8.622243      2.213074      8.375774
  C      -7.888858      1.028834      8.201590
  C      -6.523652      0.993724      8.461098
  C      -5.888511      2.145561      8.907481
  F      -4.544117      2.104844      9.092026
  C      -6.587960      3.344000      9.096027
  C      -5.892858      4.611172      9.483040
  O      -5.025496      4.656648     10.343207
  C      -6.261458      5.848180      8.645103
  C      -5.948425      5.505602      7.210047
  C      -6.963602      5.124750      6.312473
  C      -6.612457      4.518622      5.109298
  N      -5.334194      4.338855      4.773573
  C      -4.336654      4.774634      5.594418
  C      -4.610545      5.377216      6.833084
  C      -7.965416      3.363392      8.821828
  C       2.823334     -2.655751      7.222108
  C       1.659237     -2.749097      6.253471
  O       0.776098     -1.896400      6.184795
  N       1.693662     -3.879857      5.461824
  C       0.809277     -4.272887      4.441417
  C       1.224220     -5.308980      3.583765
  C       0.406225     -5.745078      2.547133
  C      -0.824016     -5.127770      2.353967
  F      -1.610506     -5.573889      1.337383
  C      -1.279519     -4.108717      3.194819
  C      -2.603044     -3.416096      3.045557
  O      -3.197823     -3.032964      4.044365
  C      -3.133678     -3.143371      1.636616
  C      -3.823951     -1.805446      1.581161
  C      -5.217488     -1.686393      1.524527
  C      -5.762160     -0.401500      1.611041
  N      -5.048141      0.713606      1.762745
  C      -3.687790      0.612529      1.831061
  C      -3.054336     -0.651364      1.698490
  C      -0.451969     -3.696108      4.251918
  C      -7.924246     -6.978556     12.736947
  C      -7.892602     -7.231894     11.241247
  O      -7.967576     -8.357971     10.751552
  N      -7.773237     -6.078248     10.492908
  C      -7.709072     -5.925678      9.097616
  C      -7.763307     -7.006772      8.195744
  C      -7.690558     -6.760950      6.827889
  C      -7.565927     -5.460494      6.353636
  F      -7.501586     -5.297618      5.005735
  C      -7.511359     -4.356447      7.218664
  C      -7.380481     -2.910329      6.824160
  O      -7.362089     -2.050609      7.700089
  C      -7.249936     -2.550898      5.353526
  C      -7.098769     -1.080611      5.081712
  C      -8.206669     -0.248447      4.869223
  C      -7.953112      1.085696      4.535881
  N      -6.739535      1.631366      4.447539
  C      -5.658613      0.857786      4.723561
  C      -5.828218     -0.525294      5.011100
  C      -7.585286     -4.628653      8.593711
  H     -12.250763      2.274718      6.543640
  H     -12.701771      2.099713      8.254317
  H     -12.908201      3.678654      7.437581
  H     -10.354734      1.257156      7.834738
  H      -8.364172      0.120496      7.829618
  H      -5.976400      0.067164      8.278191
  H      -5.658973      6.685357      9.020686
  H      -7.328018      6.090206      8.761496
  H      -8.013930      5.228419      6.583968
  H      -7.352605      4.131009      4.411084
  H      -3.801749      5.638069      7.517440
  H      -8.535900      4.279565      8.942837
  H       3.780696     -2.608084      6.681154
  H       2.706544     -1.751002      7.826581
  H       2.855727     -3.533298      7.885226
  H       2.506732     -4.478532      5.581174
  H       2.201776     -5.775098      3.729518
  H       0.713490     -6.555277      1.885243
  H      -2.306325     -3.195383      0.914280
  H      -3.826046     -3.962704      1.379479
  H      -5.861234     -2.562964      1.437396
  H      -6.847877     -0.265593      1.563778
  H      -1.968129     -0.738802      1.769871
  H      -0.800388     -2.903821      4.910210
  H      -8.023826     -7.937764     13.254237
  H      -7.001500     -6.480167     13.070471
  H      -8.771206     -6.330062     13.007437
  H      -7.717920     -5.209800     11.019129
  H      -7.859827     -8.020166      8.576862
  H      -7.729935     -7.583074      6.112211
  H      -8.121523     -2.966489      4.821479
  H      -6.381091     -3.103892      4.957670
  H      -9.229064     -0.628919      4.927383
  H      -8.791917      1.758194      4.316996
  H      -4.967981     -1.186345      5.117357
  H      -7.540289     -3.768677      9.266752
  N      -4.143207      4.317230      2.203569
  H      -4.358305      4.802379      1.331207
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.308270853961
  N      -3.187556      4.397647      5.026480
  Mo     -3.906860      3.196809      3.528734
  N      -4.461684      1.484624      4.713433
  C      -3.363323      0.663348      5.215842
  C      -2.174257      1.530526      5.576886
  N      -1.771350      2.348001      4.411317
  C      -0.991714      3.548289      4.789392
  C      -1.871694      4.499914      5.592153
  C      -1.036369      1.542834      3.401228
  C      -1.625582      1.845170      2.025329
  N      -3.065166      1.781312      2.097432
  H      -1.464178      5.525419      5.531125
  H      -1.884134      4.224253      6.664010
  H      -0.679860      4.032852      3.852754
  H      -0.083275      3.271026      5.353822
  H      -1.206464      1.157208      1.269019
  H      -1.337491      2.866693      1.717386
  H      -1.172521      0.478069      3.636560
  H       0.043790      1.760028      3.453215
  H      -3.664733      0.127142      6.133002
  H      -3.074831     -0.109909      4.477134
  H      -2.463005      2.203309      6.394615
  H      -1.329402      0.907872      5.923437
  C     -12.130916      2.786776      7.231460
  C     -10.761957      3.225916      7.719081
  O     -10.472556      4.407148      7.922512
  N      -9.885437      2.181870      7.906505
  C      -8.532530      2.220184      8.291222
  C      -7.786078      1.039702      8.151550
  C      -6.432748      1.014357      8.470743
  C      -5.823698      2.171544      8.939274
  F      -4.487745      2.142000      9.173536
  C      -6.537487      3.365813      9.099061
  C      -5.866658      4.640198      9.507363
  O      -5.014118      4.690175     10.381963
  C      -6.237177      5.881235      8.671360
  C      -5.939964      5.539765      7.232938
  C      -6.963169      5.172733      6.340305
  C      -6.625510      4.557716      5.138340
  N      -5.353442      4.357426      4.797318
  C      -4.345240      4.794039      5.605275
  C      -4.604716      5.399565      6.844733
  C      -7.903588      3.373445      8.770013
  C       2.709516     -2.682817      7.289411
  C       1.550879     -2.773458      6.313909
  O       0.666838     -1.921721      6.243466
  N       1.591673     -3.900390      5.516897
  C       0.715315     -4.288686      4.487478
  C       1.140195     -5.314965      3.622888
  C       0.329970     -5.745214      2.577563
  C      -0.901817     -5.131869      2.382260
  F      -1.680291     -5.572406      1.357372
  C      -1.367134     -4.122334      3.229659
  C      -2.693717     -3.436871      3.076961
  O      -3.301400     -3.070792      4.074566
  C      -3.210717     -3.146531      1.665400
  C      -3.885204     -1.799211      1.617043
  C      -5.277711     -1.665476      1.564437
  C      -5.808551     -0.374753      1.654572
  N      -5.081262      0.732347      1.804268
  C      -3.722010      0.616302      1.869613
  C      -3.102253     -0.654149      1.734877
  C      -0.548032     -3.716408      4.295879
  C      -7.710527     -7.075536     12.700228
  C      -7.734792     -7.304025     11.200264
  O      -7.836926     -8.420844     10.693991
  N      -7.632001     -6.138726     10.467547
  C      -7.617659     -5.962745      9.073503
  C      -7.710709     -7.027996      8.155644
  C      -7.686286     -6.758937      6.790342
  C      -7.571217     -5.451065      6.333682
  F      -7.555063     -5.265744      4.987494
  C      -7.478389     -4.362518      7.214834
  C      -7.351748     -2.910469      6.840264
  O      -7.301475     -2.065156      7.729188
  C      -7.274751     -2.530194      5.370760
  C      -7.130089     -1.057055      5.107919
  C      -8.240378     -0.226618      4.898106
  C      -7.989649      1.107459      4.560434
  N      -6.777167      1.655846      4.468247
  C      -5.695801      0.884872      4.747492
  C      -5.861363     -0.497073      5.037179
  C      -7.504536     -4.658223      8.586876
  H     -12.052758      2.270189      6.262513
  H     -12.598984      2.093299      7.946425
  H     -12.766243      3.670839      7.117901
  H     -10.229088      1.257930      7.657024
  H      -8.235492      0.126712      7.758451
  H      -5.868727      0.092629      8.318044
  H      -5.625064      6.715013      9.039038
  H      -7.300083      6.131429      8.803915
  H      -8.011436      5.287938      6.615436
  H      -7.376055      4.178385      4.446652
  H      -3.788617      5.661478      7.520330
  H      -8.485220      4.284955      8.868474
  H       3.669260     -2.630574      6.752772
  H       2.588429     -1.781178      7.897868
  H       2.739074     -3.563657      7.948472
  H       2.405462     -4.497963      5.637077
  H       2.119092     -5.778197      3.770081
  H       0.644601     -6.548156      1.909997
  H      -2.379327     -3.199977      0.948330
  H      -3.914831     -3.952597      1.398843
  H      -5.930409     -2.535455      1.476218
  H      -6.892806     -0.225382      1.611857
  H      -2.016608     -0.753264      1.803071
  H      -0.904509     -2.932678      4.960272
  H      -7.800090     -8.042126     13.205751
  H      -6.771281     -6.590914     13.007397
  H      -8.541981     -6.424761     13.010956
  H      -7.550663     -5.279801     11.006014
  H      -7.799505     -8.047682      8.521849
  H      -7.756443     -7.568512      6.062607
  H      -8.164587     -2.936761      4.863060
  H      -6.416806     -3.075399      4.941492
  H      -9.261897     -0.610240      4.952952
  H      -8.829471      1.778467      4.339983
  H      -4.998395     -1.154690      5.144329
  H      -7.430182     -3.809908      9.272320
  N      -4.227673      4.292920      2.201686
  H      -4.470943      4.706969      1.300146
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.309662660067
  N      -3.190404      4.420024      4.976012
  Mo     -3.924347      3.194244      3.509652
  N      -4.481138      1.508189      4.699204
  C      -3.390587      0.690994      5.227692
  C      -2.201643      1.559972      5.590988
  N      -1.778417      2.354317      4.417745
  C      -0.994310      3.555617      4.777876
  C      -1.878075      4.526759      5.554494
  C      -1.040926      1.528500      3.427921
  C      -1.614628      1.823745      2.043554
  N      -3.055106      1.772145      2.107266
  H      -1.468312      5.549978      5.479818
  H      -1.906766      4.269164      6.630174
  H      -0.679109      4.022511      3.833268
  H      -0.088864      3.287459      5.350697
  H      -1.196028      1.127061      1.295309
  H      -1.318090      2.840961      1.730406
  H      -1.189962      0.467732      3.672112
  H       0.041012      1.735222      3.484961
  H      -3.706924      0.171028      6.149094
  H      -3.096460     -0.094267      4.504169
  H      -2.500325      2.246449      6.393639
  H      -1.368458      0.935618      5.962405
  C     -12.073073      2.735457      7.224702
  C     -10.712837      3.192276      7.718523
  O     -10.426170      4.379657      7.882430
  N      -9.839708      2.156431      7.958682
  C      -8.490319      2.211304      8.353692
  C      -7.740950      1.028886      8.259772
  C      -6.388489      1.020863      8.580365
  C      -5.784765      2.197591      9.005580
  F      -4.449090      2.184648      9.236623
  C      -6.502943      3.394105      9.126254
  C      -5.834368      4.682014      9.498967
  O      -4.987615      4.752940     10.376559
  C      -6.214202      5.914083      8.647320
  C      -5.924985      5.568571      7.206841
  C      -6.953720      5.207951      6.319849
  C      -6.626783      4.582419      5.121195
  N      -5.361005      4.367000      4.775657
  C      -4.344433      4.810742      5.569964
  C      -4.591826      5.422248      6.808848
  C      -7.868579      3.382470      8.797832
  C       2.587289     -2.711755      7.389882
  C       1.444073     -2.799169      6.396625
  O       0.561658     -1.947729      6.314503
  N       1.496635     -3.923655      5.597525
  C       0.637586     -4.307196      4.552267
  C       1.077981     -5.326820      3.688147
  C       0.284642     -5.752297      2.628384
  C      -0.945239     -5.141083      2.418137
  F      -1.707360     -5.576807      1.379489
  C      -1.425767     -4.138079      3.264773
  C      -2.752053     -3.457022      3.094872
  O      -3.380683     -3.104203      4.083999
  C      -3.243346     -3.155467      1.676176
  C      -3.902715     -1.800201      1.622908
  C      -5.293139     -1.653223      1.555769
  C      -5.812567     -0.357922      1.639985
  N      -5.075885      0.741860      1.796194
  C      -3.719133      0.612274      1.874967
  C      -3.109306     -0.663277      1.747996
  C      -0.623977     -3.736823      4.345331
  C      -7.573137     -7.104803     12.634357
  C      -7.627465     -7.322171     11.133840
  O      -7.741073     -8.434288     10.621147
  N      -7.537459     -6.152281     10.407919
  C      -7.552127     -5.966668      9.015399
  C      -7.663815     -7.025143      8.092033
  C      -7.668390     -6.745818      6.728855
  C      -7.563656     -5.434873      6.279107
  F      -7.575552     -5.240153      4.934478
  C      -7.452351     -4.353266      7.165826
  C      -7.333067     -2.898635      6.798710
  O      -7.259473     -2.059007      7.691167
  C      -7.288004     -2.512409      5.329928
  C      -7.146095     -1.038677      5.069695
  C      -8.256231     -0.212888      4.842189
  C      -8.007166      1.120113      4.502803
  N      -6.795773      1.673331      4.425093
  C      -5.717329      0.906674      4.723339
  C      -5.878652     -0.473052      5.016087
  C      -7.449590     -4.659185      8.535601
  H     -11.978234      2.185188      6.276065
  H     -12.551552      2.068264      7.957119
  H     -12.707074      3.613820      7.068724
  H     -10.176910      1.223826      7.733990
  H      -8.185963      0.100583      7.899242
  H      -5.812496      0.101552      8.470016
  H      -5.600409      6.751317      9.003107
  H      -7.275715      6.165825      8.788419
  H      -8.000319      5.330322      6.596833
  H      -7.386669      4.205258      4.438663
  H      -3.770873      5.689567      7.475917
  H      -8.455219      4.292874      8.868454
  H       3.554403     -2.657649      6.867205
  H       2.457331     -1.812142      7.999239
  H       2.605848     -3.594617      8.046206
  H       2.308600     -4.521583      5.727519
  H       2.055287     -5.788984      3.846924
  H       0.610968     -6.550304      1.960821
  H      -2.400922     -3.211631      0.973183
  H      -3.954490     -3.950546      1.396988
  H      -5.952036     -2.517302      1.459323
  H      -6.894195     -0.196010      1.585015
  H      -2.025546     -0.772464      1.826474
  H      -0.992450     -2.958144      5.008727
  H      -7.654016     -8.074480     13.135125
  H      -6.626794     -6.624321     12.925099
  H      -8.397677     -6.455687     12.965628
  H      -7.444473     -5.297255     10.950672
  H      -7.744726     -8.047721      8.451200
  H      -7.753423     -7.549861      5.996913
  H      -8.187627     -2.914955      4.837901
  H      -6.435133     -3.052883      4.884997
  H      -9.276665     -0.601286      4.881137
  H      -8.845998      1.787868      4.269495
  H      -5.013190     -1.123554      5.137778
  H      -7.361346     -3.815648      9.225084
  N      -4.289756      4.254455      2.156582
  H      -4.551988      4.584196      1.225576
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.311178122265
  N      -3.213271      4.443537      4.969358
  Mo     -3.967433      3.193345      3.533023
  N      -4.515108      1.527402      4.730185
  C      -3.426512      0.713758      5.271332
  C      -2.236836      1.584787      5.631013
  N      -1.803925      2.361741      4.451044
  C      -1.017265      3.564889      4.793444
  C      -1.900669      4.550862      5.551443
  C      -1.070163      1.520812      3.472837
  C      -1.636910      1.812825      2.084604
  N      -3.077038      1.773035      2.148234
  H      -1.487699      5.571420      5.463571
  H      -1.936397      4.308279      6.630028
  H      -0.702023      4.016514      3.841487
  H      -0.112049      3.304121      5.369786
  H      -1.223213      1.110308      1.339644
  H      -1.332335      2.826457      1.768420
  H      -1.230046      0.463724      3.724868
  H       0.013417      1.718500      3.532123
  H      -3.749057      0.204873      6.196352
  H      -3.131488     -0.079761      4.557243
  H      -2.538927      2.282627      6.422420
  H      -1.409298      0.961841      6.017380
  C     -11.916105      2.740650      6.937806
  C     -10.589692      3.198578      7.514185
  O     -10.319416      4.385229      7.704520
  N      -9.727448      2.164894      7.796774
  C      -8.399592      2.223810      8.258236
  C      -7.639878      1.047171      8.189510
  C      -6.304167      1.044858      8.570021
  C      -5.726630      2.223323      9.028441
  F      -4.401220      2.218185      9.314044
  C      -6.458491      3.414516      9.127121
  C      -5.815659      4.706773      9.528220
  O      -4.983144      4.778623     10.418257
  C      -6.195249      5.940373      8.678719
  C      -5.917901      5.594918      7.236330
  C      -6.958306      5.237065      6.363292
  C      -6.647978      4.601712      5.165124
  N      -5.388044      4.376669      4.808341
  C      -4.360063      4.828091      5.582981
  C      -4.589408      5.442687      6.823785
  C      -7.807840      3.394707      8.740537
  C       2.471982     -2.749822      7.453274
  C       1.335763     -2.831519      6.451976
  O       0.453891     -1.980325      6.368852
  N       1.392864     -3.951592      5.647598
  C       0.541217     -4.326652      4.593828
  C       0.987556     -5.338682      3.724313
  C       0.201058     -5.756208      2.656633
  C      -1.027644     -5.143999      2.444119
  F      -1.783949     -5.571450      1.397949
  C      -1.513280     -4.147926      3.295731
  C      -2.838973     -3.466734      3.122994
  O      -3.476923     -3.127927      4.110622
  C      -3.319767     -3.151766      1.704216
  C      -3.962406     -1.788383      1.655491
  C      -5.351174     -1.625219      1.590108
  C      -5.856139     -0.325169      1.678546
  N      -5.106628      0.765643      1.835503
  C      -3.751208      0.620373      1.910949
  C      -3.155134     -0.661407      1.782177
  C      -0.718814     -3.755093      4.384206
  C      -7.367005     -7.177626     12.595020
  C      -7.466472     -7.376396     11.094547
  O      -7.595519     -8.481829     10.572533
  N      -7.398358     -6.198367     10.380397
  C      -7.456514     -5.996751      8.991503
  C      -7.595474     -7.044326      8.059917
  C      -7.643228     -6.748798      6.701294
  C      -7.554751     -5.432872      6.263862
  F      -7.608292     -5.222973      4.922575
  C      -7.417141     -4.361807      7.159277
  C      -7.311617     -2.902768      6.805916
  O      -7.200303     -2.074327      7.704741
  C      -7.314043     -2.499899      5.341424
  C      -7.176108     -1.023623      5.096672
  C      -8.286399     -0.198230      4.872805
  C      -8.041121      1.136377      4.540648
  N      -6.830573      1.691597      4.463924
  C      -5.752825      0.923741      4.758459
  C      -5.909935     -0.455657      5.048000
  C      -7.370676     -4.683816      8.524289
  H     -11.763101      2.200415      5.991337
  H     -12.432681      2.064261      7.634638
  H     -12.544179      3.617468      6.753331
  H     -10.044779      1.232970      7.542576
  H      -8.063117      0.120413      7.800719
  H      -5.712604      0.133349      8.482869
  H      -5.578881      6.775736      9.034290
  H      -7.255524      6.193569      8.826907
  H      -8.001443      5.362717      6.651061
  H      -7.418673      4.221870      4.495928
  H      -3.760822      5.713350      7.479277
  H      -8.403222      4.300825      8.790599
  H       3.442264     -2.692368      6.937473
  H       2.337519     -1.853913      8.066745
  H       2.486386     -3.636341      8.104306
  H       2.203704     -4.550669      5.778850
  H       1.963813     -5.801609      3.885138
  H       0.531688     -6.548629      1.984998
  H      -2.474467     -3.212430      1.005547
  H      -4.039608     -3.936253      1.418308
  H      -6.019154     -2.481710      1.491971
  H      -6.936017     -0.150648      1.627501
  H      -2.073100     -0.782926      1.860167
  H      -1.091539     -2.981845      5.051141
  H      -7.432886     -8.153283     13.085835
  H      -6.412322     -6.700935     12.862883
  H      -8.180967     -6.533220     12.959148
  H      -7.289407     -5.349701     10.929998
  H      -7.663770     -8.071136      8.408661
  H      -7.749768     -7.544112      5.963026
  H      -8.228347     -2.895461      4.872501
  H      -6.475185     -3.035471      4.864617
  H      -9.305535     -0.589349      4.905373
  H      -8.881088      1.803314      4.310559
  H      -5.043270     -1.103227      5.166268
  H      -7.262229     -3.848220      9.220163
  N      -4.382318      4.212966      2.166656
  H      -4.663719      4.462889      1.216641
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.312569311636
  N      -3.238085      4.475350      4.974939
  Mo     -3.999291      3.201963      3.555901
  N      -4.545249      1.546791      4.757542
  C      -3.460074      0.738896      5.315666
  C      -2.273923      1.612045      5.681912
  N      -1.825171      2.374667      4.500370
  C      -1.041650      3.580678      4.833411
  C      -1.929088      4.577926      5.568612
  C      -1.088392      1.522197      3.536229
  C      -1.636188      1.814350      2.140431
  N      -3.076146      1.788305      2.190678
  H      -1.509119      5.595024      5.474601
  H      -1.977145      4.346610      6.648979
  H      -0.716692      4.018154      3.878208
  H      -0.141410      3.326639      5.421055
  H      -1.221883      1.107014      1.400943
  H      -1.317312      2.824062      1.826316
  H      -1.262262      0.468416      3.792714
  H      -0.003824      1.710320      3.610112
  H      -3.793465      0.236132      6.239738
  H      -3.156878     -0.059262      4.610362
  H      -2.583426      2.319670      6.461664
  H      -1.451708      0.992771      6.085428
  C     -11.756966      2.680984      6.686041
  C     -10.474196      3.155323      7.342050
  O     -10.240943      4.343710      7.565980
  N      -9.607526      2.134586      7.654040
  C      -8.301974      2.211599      8.172343
  C      -7.519238      1.050090      8.118143
  C      -6.201175      1.064992      8.551799
  C      -5.660963      2.248229      9.044575
  F      -4.346163      2.260324      9.379129
  C      -6.417571      3.426097      9.126627
  C      -5.812937      4.728437      9.551905
  O      -4.998962      4.813833     10.457618
  C      -6.203707      5.957451      8.702629
  C      -5.930123      5.619392      7.258820
  C      -6.976645      5.267277      6.390889
  C      -6.673177      4.627591      5.192370
  N      -5.414274      4.396185      4.833982
  C      -4.382575      4.853368      5.597619
  C      -4.604232      5.467418      6.840402
  C      -7.751706      3.385441      8.692618
  C       2.352041     -2.822378      7.500560
  C       1.222494     -2.887912      6.490749
  O       0.346538     -2.030874      6.410097
  N       1.279368     -3.999848      5.675337
  C       0.434826     -4.357770      4.610132
  C       0.885164     -5.360640      3.732328
  C       0.107096     -5.762903      2.652976
  C      -1.117416     -5.143621      2.437554
  F      -1.866800     -5.556042      1.380210
  C      -1.606827     -4.156162      3.296638
  C      -2.929423     -3.469544      3.119894
  O      -3.578272     -3.145405      4.105258
  C      -3.391627     -3.129419      1.701796
  C      -4.011016     -1.755563      1.664799
  C      -5.397236     -1.569640      1.598374
  C      -5.882570     -0.263950      1.698807
  N      -5.116287      0.813510      1.864933
  C      -3.762534      0.647226      1.939051
  C      -3.185686     -0.643181      1.802966
  C      -0.821115     -3.778920      4.396956
  C      -7.202157     -7.188374     12.590494
  C      -7.335931     -7.383805     11.092389
  O      -7.478543     -8.488136     10.572510
  N      -7.281711     -6.204778     10.378821
  C      -7.371528     -6.001152      8.992134
  C      -7.532554     -7.047216      8.062933
  C      -7.610599     -6.750048      6.706267
  C      -7.530714     -5.434041      6.268688
  F      -7.613998     -5.222447      4.928942
  C      -7.371487     -4.364242      7.162068
  C      -7.271447     -2.905532      6.807715
  O      -7.139866     -2.077521      7.704032
  C      -7.318066     -2.498516      5.345346
  C      -7.191651     -1.020748      5.107684
  C      -8.305065     -0.201956      4.878651
  C      -8.067872      1.135138      4.552470
  N      -6.860304      1.697743      4.483197
  C      -5.780156      0.934966      4.780821
  C      -5.929678     -0.444999      5.068516
  C      -7.295003     -4.687492      8.525284
  H     -11.540880      2.161648      5.740461
  H     -12.296342      1.980654      7.340354
  H     -12.392140      3.548270      6.483035
  H      -9.890300      1.201691      7.364891
  H      -7.912905      0.123344      7.700228
  H      -5.590697      0.164671      8.478082
  H      -5.596778      6.797261      9.064307
  H      -7.266311      6.199655      8.852635
  H      -8.018109      5.394686      6.682992
  H      -7.447029      4.244352      4.528737
  H      -3.773146      5.738535      7.491999
  H      -8.365027      4.279816      8.729981
  H       3.326359     -2.764836      6.992994
  H       2.217285     -1.932089      8.121821
  H       2.358231     -3.715312      8.142559
  H       2.086113     -4.604434      5.806054
  H       1.858277     -5.828530      3.896060
  H       0.440958     -6.548355      1.975214
  H      -2.541530     -3.195845      1.009663
  H      -4.120491     -3.899283      1.399775
  H      -6.078037     -2.414629      1.491737
  H      -6.960053     -0.073740      1.651708
  H      -2.106311     -0.782090      1.883299
  H      -1.196624     -3.012128      5.069451
  H      -7.258945     -8.165152     13.079832
  H      -6.241173     -6.714169     12.838698
  H      -8.005793     -6.543324     12.975134
  H      -7.159372     -5.357108     10.926922
  H      -7.594020     -8.074122      8.412109
  H      -7.734396     -7.544219      5.969756
  H      -8.241538     -2.898180      4.898498
  H      -6.491163     -3.029450      4.842539
  H      -9.321271     -0.600184      4.901488
  H      -8.911341      1.796275      4.319808
  H      -5.060075     -1.086572      5.193001
  H      -7.169792     -3.852969      9.219166
  N      -4.453514      4.181930      2.177848
  H      -4.743958      4.358258      1.214370
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.313993363469
  N      -3.245403      4.504693      4.969185
  Mo     -3.998499      3.206677      3.556213
  N      -4.555594      1.558664      4.755071
  C      -3.479612      0.758380      5.342746
  C      -2.302146      1.634149      5.728384
  N      -1.824595      2.383052      4.550842
  C      -1.048312      3.591844      4.884446
  C      -1.946465      4.599818      5.587504
  C      -1.075251      1.520059      3.607739
  C      -1.587227      1.814955      2.199296
  N      -3.026983      1.805394      2.219738
  H      -1.516710      5.612855      5.492673
  H      -2.016821      4.379170      6.668760
  H      -0.700752      4.015130      3.930908
  H      -0.160796      3.343424      5.494393
  H      -1.165500      1.103123      1.468975
  H      -1.248085      2.820402      1.893215
  H      -1.267564      0.469626      3.865079
  H       0.009050      1.697399      3.709988
  H      -3.833737      0.260455      6.261212
  H      -3.158820     -0.043731      4.650026
  H      -2.627054      2.351642      6.492794
  H      -1.488910      1.019994      6.157478
  C     -11.722574      2.564462      6.676442
  C     -10.463742      3.075949      7.350789
  O     -10.277261      4.269018      7.592154
  N      -9.565509      2.082448      7.659249
  C      -8.261468      2.196000      8.174140
  C      -7.448586      1.055668      8.115548
  C      -6.134037      1.100400      8.554226
  C      -5.623207      2.295380      9.051433
  F      -4.309666      2.335454      9.392758
  C      -6.407572      3.455662      9.127650
  C      -5.833427      4.771732      9.550525
  O      -5.026740      4.879263     10.460644
  C      -6.228640      5.984775      8.683978
  C      -5.946533      5.642972      7.242950
  C      -6.991429      5.292339      6.371734
  C      -6.683228      4.649454      5.174778
  N      -5.421190      4.414129      4.825382
  C      -4.393841      4.876868      5.587681
  C      -4.619979      5.490867      6.830771
  C      -7.740417      3.382731      8.693843
  C       2.219924     -2.932388      7.559820
  C       1.105283     -2.973520      6.532348
  O       0.239406     -2.106701      6.450363
  N       1.163880     -4.074961      5.703001
  C       0.333632     -4.408691      4.619037
  C       0.789964     -5.403047      3.734721
  C       0.027510     -5.783679      2.636778
  C      -1.187598     -5.150127      2.409934
  F      -1.923289     -5.541298      1.334681
  C      -1.682650     -4.170390      3.274171
  C      -2.996556     -3.470252      3.084024
  O      -3.663192     -3.159705      4.061921
  C      -3.426835     -3.100681      1.664390
  C      -4.017389     -1.714784      1.637842
  C      -5.399438     -1.500717      1.559132
  C      -5.861422     -0.188670      1.672349
  N      -5.076177      0.871482      1.858347
  C      -3.725611      0.679323      1.942030
  C      -3.171661     -0.620968      1.798369
  C      -0.913053     -3.815087      4.393238
  C      -7.074774     -7.128668     12.593373
  C      -7.227380     -7.337070     11.098880
  O      -7.372873     -8.446593     10.591682
  N      -7.186472     -6.164088     10.374382
  C      -7.295474     -5.973194      8.987402
  C      -7.464666     -7.028153      8.070318
  C      -7.561058     -6.744045      6.712137
  C      -7.491501     -5.432180      6.261734
  F      -7.592262     -5.233008      4.920948
  C      -7.324690     -4.353507      7.143136
  C      -7.233517     -2.898759      6.773318
  O      -7.088473     -2.061628      7.658921
  C      -7.306868     -2.503054      5.308772
  C      -7.189401     -1.026146      5.065856
  C      -8.303035     -0.216095      4.811028
  C      -8.069766      1.121141      4.483497
  N      -6.864918      1.691744      4.437456
  C      -5.785882      0.936598      4.757460
  C      -5.931321     -0.442994      5.046964
  C      -7.229821     -4.663199      8.508264
  H     -11.479471      2.066458      5.726113
  H     -12.242465      1.834974      7.314245
  H     -12.386253      3.411452      6.480011
  H      -9.813841      1.144586      7.354510
  H      -7.822504      0.123131      7.692326
  H      -5.503063      0.214243      8.479963
  H      -5.633395      6.831896      9.048612
  H      -7.294686      6.217713      8.823948
  H      -8.033625      5.421776      6.658850
  H      -7.453038      4.261304      4.509328
  H      -3.792369      5.763391      7.485764
  H      -8.376214      4.260886      8.733311
  H       3.202757     -2.877481      7.069090
  H       2.083242     -2.049276      8.190628
  H       2.209247     -3.833723      8.189676
  H       1.962596     -4.689117      5.837884
  H       1.755974     -5.881488      3.908475
  H       0.366205     -6.562617      1.954271
  H      -2.567036     -3.175661      0.985221
  H      -4.163592     -3.852933      1.338110
  H      -6.095043     -2.330981      1.435779
  H      -6.935316      0.020525      1.621616
  H      -2.096468     -0.781348      1.890134
  H      -1.292652     -3.053620      5.069309
  H      -7.122260     -8.101935     13.090358
  H      -6.112751     -6.649387     12.826739
  H      -7.874634     -6.482938     12.984187
  H      -7.060412     -5.311130     10.913150
  H      -7.517804     -8.051638      8.430355
  H      -7.691169     -7.545367      5.984741
  H      -8.233649     -2.912313      4.877488
  H      -6.487389     -3.034965      4.794303
  H      -9.316268     -0.621493      4.814338
  H      -8.913483      1.774059      4.230808
  H      -5.060629     -1.077866      5.194165
  H      -7.098490     -3.821988      9.192454
  N      -4.471732      4.152697      2.164884
  H      -4.756951      4.264369      1.190466
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.315348949915
  N      -3.260927      4.535218      4.960313
  Mo     -4.006004      3.206120      3.559804
  N      -4.573744      1.568579      4.767244
  C      -3.505769      0.780394      5.385258
  C      -2.337616      1.661837      5.782819
  N      -1.833830      2.392662      4.605387
  C      -1.064131      3.605725      4.932788
  C      -1.971613      4.627231      5.600438
  C      -1.070888      1.517053      3.686186
  C      -1.547102      1.809618      2.265489
  N      -2.986171      1.815713      2.256223
  H      -1.532172      5.635871      5.500906
  H      -2.063359      4.422159      6.683251
  H      -0.694988      4.010709      3.979192
  H      -0.188918      3.368201      5.565404
  H      -1.117801      1.090045      1.547480
  H      -1.189221      2.809733      1.963106
  H      -1.279742      0.469983      3.944889
  H       0.012524      1.684521      3.813812
  H      -3.877832      0.292055      6.301941
  H      -3.167461     -0.028784      4.709323
  H      -2.677444      2.391271      6.529608
  H      -1.533802      1.054286      6.239071
  C     -11.644987      2.488574      6.590198
  C     -10.414602      3.026818      7.296638
  O     -10.260684      4.223497      7.544577
  N      -9.502545      2.052861      7.625348
  C      -8.209162      2.194076      8.158569
  C      -7.376612      1.066372      8.123304
  C      -6.070303      1.136383      8.582860
  C      -5.585709      2.344207      9.075296
  F      -4.278696      2.405792      9.438488
  C      -6.388915      3.492771      9.125505
  C      -5.840175      4.823202      9.537350
  O      -5.053602      4.958050     10.462196
  C      -6.255078      6.021707      8.660565
  C      -5.971324      5.674987      7.221262
  C      -7.014748      5.317338      6.350191
  C      -6.702071      4.666431      5.158485
  N      -5.437785      4.429768      4.815471
  C      -4.413883      4.904159      5.572603
  C      -4.644424      5.524617      6.812278
  C      -7.714632      3.394430      8.673299
  C       2.090988     -3.035191      7.618009
  C       0.989092     -3.054093      6.575955
  O       0.133206     -2.177177      6.492136
  N       1.046540     -4.147958      5.736263
  C       0.227664     -4.460933      4.637427
  C       0.685272     -5.451823      3.749563
  C      -0.065836     -5.813742      2.637411
  C      -1.270623     -5.164126      2.400176
  F      -1.996264     -5.537284      1.311497
  C      -1.766572     -4.186816      3.266566
  C      -3.069933     -3.470801      3.063483
  O      -3.751434     -3.167371      4.033809
  C      -3.471413     -3.077470      1.641503
  C      -4.032771     -1.679507      1.623490
  C      -5.410539     -1.437999      1.538327
  C      -5.849014     -0.119502      1.665144
  N      -5.043890      0.922750      1.867055
  C      -3.697167      0.704700      1.955444
  C      -3.166772     -0.604386      1.800954
  C      -1.009102     -3.850760      4.400138
  C      -6.893512     -7.117678     12.572947
  C      -7.082324     -7.328425     11.082734
  O      -7.237487     -8.439376     10.580810
  N      -7.062213     -6.155969     10.355958
  C      -7.205891     -5.966905      8.971670
  C      -7.394798     -7.023616      8.060344
  C      -7.524964     -6.741947      6.704223
  C      -7.469493     -5.430420      6.250645
  F      -7.602844     -5.232923      4.912337
  C      -7.284021     -4.349915      7.126320
  C      -7.204196     -2.896288      6.751573
  O      -7.029460     -2.057703      7.630866
  C      -7.314775     -2.501893      5.288156
  C      -7.202268     -1.024987      5.042989
  C      -8.315240     -0.219047      4.771055
  C      -8.081509      1.119408      4.445264
  N      -6.878077      1.694286      4.417715
  C      -5.800827      0.942733      4.754007
  C      -5.946266     -0.437218      5.041285
  C      -7.155220     -4.657073      8.489426
  H     -11.367482      2.000109      5.644021
  H     -12.163201      1.743725      7.211652
  H     -12.323349      3.320983      6.381254
  H      -9.722385      1.110948      7.310633
  H      -7.731254      0.125027      7.702231
  H      -5.427482      0.257223      8.527242
  H      -5.673091      6.880391      9.019945
  H      -7.324850      6.239529      8.799617
  H      -8.057706      5.446504      6.635015
  H      -7.468029      4.267235      4.494855
  H      -3.819091      5.802903      7.467996
  H      -8.365227      4.262863      8.695002
  H       3.080964     -2.985233      7.140883
  H       1.954896     -2.157347      8.256460
  H       2.063840     -3.943117      8.238125
  H       1.836712     -4.772203      5.875318
  H       1.643594     -5.942624      3.932439
  H       0.273778     -6.590227      1.952339
  H      -2.604656     -3.164038      0.972635
  H      -4.218316     -3.811144      1.296037
  H      -6.121021     -2.253822      1.403286
  H      -6.919143      0.109085      1.616965
  H      -2.095198     -0.785670      1.899649
  H      -1.389300     -3.091020      5.078123
  H      -6.926796     -8.090860     13.071557
  H      -5.927238     -6.635846     12.783205
  H      -7.684757     -6.473012     12.983091
  H      -6.925610     -5.301933     10.890514
  H      -7.436497     -8.046625      8.423720
  H      -7.670658     -7.544815      5.981288
  H      -8.250642     -2.913101      4.878642
  H      -6.508581     -3.034304      4.753285
  H      -9.326926     -0.628459      4.758036
  H      -8.923799      1.768848      4.179029
  H      -5.075882     -1.070184      5.202084
  H      -7.009104     -3.814504      9.169130
  N      -4.497793      4.121817      2.153382
  H      -4.779704      4.180278      1.173206
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.316676070452
  N      -3.266391      4.562343      4.950108
  Mo     -3.997869      3.199192      3.556868
  N      -4.584875      1.572165      4.779279
  C      -3.528008      0.796939      5.431126
  C      -2.370743      1.683843      5.842428
  N      -1.835240      2.394820      4.667122
  C      -1.072343      3.611842      4.991703
  C      -1.990719      4.648713      5.617833
  C      -1.055090      1.505483      3.777409
  C      -1.485357      1.794052      2.343234
  N      -2.923067      1.821594      2.297578
  H      -1.538360      5.651861      5.516373
  H      -2.108497      4.460586      6.701518
  H      -0.672540      3.996255      4.041600
  H      -0.215447      3.386160      5.654085
  H      -1.048380      1.061793      1.643024
  H      -1.103579      2.786124      2.043047
  H      -1.284451      0.462284      4.034756
  H       0.026368      1.660019      3.936380
  H      -3.920089      0.318468      6.344833
  H      -3.170117     -0.020931      4.775782
  H      -2.726903      2.426748      6.568575
  H      -1.579803      1.082825      6.329982
  C     -11.623320      2.409720      6.568571
  C     -10.412720      2.977233      7.287762
  O     -10.295163      4.175534      7.550285
  N      -9.474121      2.027217      7.612285
  C      -8.185306      2.201292      8.145260
  C      -7.327694      1.090613      8.120863
  C      -6.024655      1.192255      8.586742
  C      -5.568522      2.413219      9.072632
  F      -4.266611      2.504142      9.446094
  C      -6.394278      3.544520      9.108365
  C      -5.870384      4.889197      9.508855
  O      -5.094116      5.046274     10.440042
  C      -6.293014      6.072873      8.615159
  C      -5.999153      5.716189      7.178801
  C      -7.035634      5.351088      6.301044
  C      -6.712370      4.688001      5.119766
  N      -5.444774      4.448227      4.789283
  C      -4.427787      4.932097      5.546804
  C      -4.669632      5.562552      6.781009
  C      -7.716827      3.416635      8.651560
  C       1.969336     -3.151658      7.667878
  C       0.880612     -3.147182      6.611509
  O       0.032128     -2.262005      6.529029
  N       0.939777     -4.230291      5.757607
  C       0.132608     -4.520906      4.643912
  C       0.590226     -5.507272      3.750433
  C      -0.150882     -5.848301      2.624590
  C      -1.345026     -5.181489      2.379379
  F      -2.061653     -5.534656      1.277886
  C      -1.840071     -4.207263      3.249777
  C      -3.130990     -3.472536      3.037313
  O      -3.822721     -3.173120      4.001993
  C      -3.506963     -3.053512      1.614356
  C      -4.035793     -1.642432      1.608595
  C      -5.408674     -1.369881      1.525226
  C      -5.819838     -0.044528      1.672735
  N      -4.990550      0.976239      1.888692
  C      -3.648854      0.728407      1.971844
  C      -3.146516     -0.589073      1.799758
  C      -1.093688     -3.893051      4.397187
  C      -6.704771     -7.107966     12.550043
  C      -6.935014     -7.321377     11.065749
  O      -7.102823     -8.433786     10.569379
  N      -6.936447     -6.149674     10.336951
  C      -7.117839     -5.962088      8.956443
  C      -7.331637     -7.020108      8.051597
  C      -7.498061     -6.740431      6.698540
  C      -7.453744     -5.429003      6.242200
  F      -7.622518     -5.232215      4.907855
  C      -7.243971     -4.347332      7.111237
  C      -7.169489     -2.895216      6.731772
  O      -6.966738     -2.056188      7.605328
  C      -7.323414     -2.500335      5.270894
  C      -7.213390     -1.023653      5.020228
  C      -8.324979     -0.219867      4.732758
  C      -8.087284      1.120285      4.409233
  N      -6.884618      1.697571      4.398858
  C      -5.809343      0.947153      4.749161
  C      -5.957999     -0.432942      5.033282
  C      -7.079530     -4.652652      8.471248
  H     -11.326707      1.942483      5.616934
  H     -12.120798      1.640034      7.177165
  H     -12.327050      3.223333      6.367773
  H      -9.664473      1.083168      7.283967
  H      -7.663515      0.139127      7.705557
  H      -5.368776      0.322310      8.539424
  H      -5.722558      6.942381      8.966960
  H      -7.366414      6.279971      8.745936
  H      -8.080641      5.484478      6.577430
  H      -7.470590      4.277986      4.453416
  H      -3.849381      5.844864      7.442055
  H      -8.385812      4.271804      8.665860
  H       2.966210     -3.102366      7.204241
  H       1.831682     -2.282102      8.317684
  H       1.927823     -4.068706      8.274237
  H       1.722398     -4.863674      5.898772
  H       1.540579     -6.011540      3.940728
  H       0.188438     -6.621702      1.935321
  H      -2.636330     -3.153758      0.952351
  H      -4.266637     -3.765727      1.251436
  H      -6.136612     -2.168972      1.381606
  H      -6.885158      0.206375      1.634931
  H      -2.078459     -0.793564      1.898742
  H      -1.473616     -3.136263      5.079111
  H      -6.723534     -8.080852     13.050641
  H      -5.733295     -6.624782     12.733539
  H      -7.484875     -6.462850     12.981353
  H      -6.786510     -5.294703     10.866636
  H      -7.363909     -8.042575      8.418476
  H      -7.663576     -7.544476      5.980726
  H      -8.271243     -2.910797      4.888512
  H      -6.534692     -3.034796      4.712618
  H      -9.336226     -0.631338      4.705421
  H      -8.926887      1.768658      4.131020
  H      -5.089039     -1.066464      5.204626
  H      -6.913958     -3.809319      9.146117
  N      -4.489134      4.098487      2.136641
  H      -4.770895      4.127321      1.154731
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.317880732136
  N      -3.278473      4.583645      4.945409
  Mo     -3.999197      3.190841      3.562928
  N      -4.598081      1.575715      4.802229
  C      -3.551484      0.812768      5.482649
  C      -2.403880      1.706418      5.904703
  N      -1.842971      2.398202      4.730810
  C      -1.086172      3.619068      5.049221
  C      -2.014907      4.669095      5.637368
  C      -1.047555      1.497040      3.868509
  C      -1.436168      1.784113      2.422164
  N      -2.871759      1.831343      2.344123
  H      -1.553348      5.667911      5.532874
  H      -2.156295      4.497875      6.721226
  H      -0.663198      3.984763      4.101633
  H      -0.244266      3.407520      5.735471
  H      -0.993263      1.041158      1.737476
  H      -1.034010      2.768816      2.124375
  H      -1.294306      0.456739      4.122291
  H       0.031528      1.639730      4.054154
  H      -3.959970      0.342766      6.393912
  H      -3.178422     -0.012871      4.845406
  H      -2.774609      2.461132      6.611342
  H      -1.625791      1.111185      6.420049
  C     -11.554402      2.363669      6.461005
  C     -10.372252      2.951385      7.210524
  O     -10.284329      4.150384      7.482594
  N      -9.421899      2.018165      7.551128
  C      -8.147020      2.215081      8.108974
  C      -7.273252      1.116116      8.111658
  C      -5.979959      1.241890      8.601026
  C      -5.550700      2.473891      9.083029
  F      -4.257852      2.588540      9.478619
  C      -6.393059      3.592890      9.093744
  C      -5.895739      4.950423      9.488679
  O      -5.134629      5.127349     10.428825
  C      -6.329139      6.120283      8.580564
  C      -6.028996      5.750095      7.148274
  C      -7.059860      5.374497      6.268353
  C      -6.728759      4.699750      5.097089
  N      -5.459770      4.458558      4.774534
  C      -4.446887      4.953400      5.530055
  C      -4.697055      5.594363      6.757942
  C      -7.705138      3.441894      8.613410
  C       1.807763     -3.282119      7.728811
  C       0.735988     -3.245952      6.655880
  O      -0.101865     -2.350244      6.576946
  N       0.797400     -4.313554      5.782651
  C       0.005977     -4.576571      4.650667
  C       0.467393     -5.555081      3.750361
  C      -0.258191     -5.870845      2.607112
  C      -1.440249     -5.186777      2.351409
  F      -2.142257     -5.516072      1.233301
  C      -1.938980     -4.219253      3.227278
  C      -3.217162     -3.466825      3.002269
  O      -3.924621     -3.174610      3.958193
  C      -3.561327     -3.018911      1.578675
  C      -4.054421     -1.594930      1.590110
  C      -5.420923     -1.289072      1.509173
  C      -5.802844      0.041836      1.683147
  N      -4.947883      1.037454      1.918112
  C      -3.612500      0.757074      1.993194
  C      -3.139871     -0.567140      1.798842
  C      -1.208733     -3.930265      4.391869
  C      -6.499491     -7.106628     12.535472
  C      -6.759955     -7.323648     11.056684
  O      -6.925604     -8.438261     10.563632
  N      -6.791208     -6.152605     10.327748
  C      -7.003822     -5.967341      8.951238
  C      -7.225726     -7.027725      8.050696
  C      -7.423282     -6.749840      6.701316
  C      -7.401553     -5.437679      6.244502
  F      -7.600324     -5.242221      4.914331
  C      -7.184346     -4.353931      7.109136
  C      -7.128786     -2.901337      6.728447
  O      -6.909765     -2.061564      7.597778
  C      -7.316437     -2.507255      5.270815
  C      -7.214535     -1.030907      5.014720
  C      -8.327109     -0.235837      4.706457
  C      -8.092131      1.105553      4.382152
  N      -6.894063      1.691833      4.389214
  C      -5.818926      0.948502      4.757714
  C      -5.963253     -0.430893      5.044120
  C      -6.988871     -4.657840      8.465437
  H     -11.226793      1.911407      5.512098
  H     -12.047198      1.577838      7.052787
  H     -12.272242      3.162843      6.251517
  H      -9.585004      1.073646      7.209270
  H      -7.587836      0.155634      7.699607
  H      -5.313205      0.379233      8.573656
  H      -5.769471      7.001766      8.919540
  H      -7.405065      6.316011      8.708951
  H      -8.106321      5.509383      6.539481
  H      -7.482130      4.278962      4.431624
  H      -3.880356      5.883718      7.420684
  H      -8.385951      4.287544      8.607319
  H       2.812203     -3.233636      7.281259
  H       1.668877     -2.424360      8.394021
  H       1.747274     -4.210863      8.315688
  H       1.570826     -4.957911      5.925224
  H       1.408449     -6.073505      3.949636
  H       0.083942     -6.638306      1.912362
  H      -2.684597     -3.131142      0.926874
  H      -4.334608     -3.704964      1.194580
  H      -6.166769     -2.069008      1.352386
  H      -6.862005      0.318076      1.654388
  H      -2.076806     -0.797523      1.896818
  H      -1.591487     -3.178943      5.078394
  H      -6.496117     -8.079248     13.037180
  H      -5.529621     -6.612208     12.697008
  H      -7.277564     -6.469996     12.983151
  H      -6.640192     -5.295670     10.854024
  H      -7.239909     -8.050425      8.418482
  H      -7.595748     -7.555657      5.986952
  H      -8.271258     -2.920493      4.909603
  H      -6.536813     -3.038742      4.696808
  H      -9.334946     -0.654252      4.663311
  H      -8.931527      1.747822      4.088665
  H      -5.092389     -1.058641      5.229692
  H      -6.816950     -3.813087      9.137208
  N      -4.490816      4.079068      2.135682
  H      -4.778976      4.088691      1.155093
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.319208222421
  N      -3.282627      4.597228      4.924860
  Mo     -3.990829      3.176837      3.547775
  N      -4.595214      1.572937      4.818620
  C      -3.555962      0.822156      5.520344
  C      -2.416158      1.723442      5.945762
  N      -1.837573      2.398505      4.772413
  C      -1.090283      3.625430      5.085199
  C      -2.031780      4.683759      5.639231
  C      -1.027123      1.490666      3.934305
  C      -1.376057      1.775434      2.477315
  N      -2.809278      1.841876      2.371260
  H      -1.564042      5.679914      5.534164
  H      -2.193014      4.526717      6.722713
  H      -0.645890      3.975788      4.141655
  H      -0.262891      3.430996      5.794175
  H      -0.930228      1.019225      1.809680
  H      -0.954881      2.751441      2.177828
  H      -1.288459      0.452110      4.180545
  H       0.049146      1.622484      4.144730
  H      -3.973665      0.359827      6.431682
  H      -3.173300     -0.011808      4.899105
  H      -2.798809      2.489194      6.633994
  H      -1.648676      1.134849      6.484922
  C     -11.527133      2.300259      6.425631
  C     -10.362245      2.910529      7.183265
  O     -10.298903      4.110616      7.457830
  N      -9.395281      1.995326      7.529092
  C      -8.128462      2.216904      8.096054
  C      -7.241394      1.128194      8.128634
  C      -5.953597      1.280702      8.629180
  C      -5.545260      2.526308      9.091980
  F      -4.259210      2.667193      9.499549
  C      -6.401116      3.634078      9.074315
  C      -5.922181      5.004718      9.451498
  O      -5.177432      5.201947     10.400270
  C      -6.363982      6.159268      8.526535
  C      -6.054669      5.774750      7.098957
  C      -7.078345      5.385800      6.216429
  C      -6.738265      4.701928      5.054990
  N      -5.468090      4.462391      4.739059
  C      -4.459392      4.966833      5.495013
  C      -4.719766      5.618869      6.716361
  C      -7.705772      3.459062      8.582124
  C       1.673380     -3.389677      7.779633
  C       0.619378     -3.326417      6.690559
  O      -0.214939     -2.426771      6.617312
  N       0.691212     -4.375666      5.796151
  C      -0.083360     -4.614907      4.647531
  C       0.383699     -5.584973      3.740926
  C      -0.327565     -5.879464      2.583031
  C      -1.500400     -5.182973      2.318823
  F      -2.189433     -5.493531      1.187605
  C      -2.003684     -4.221974      3.199528
  C      -3.271622     -3.456134      2.966693
  O      -3.988527     -3.168600      3.916542
  C      -3.595286     -2.985733      1.543845
  C      -4.056264     -1.550550      1.571617
  C      -5.417308     -1.215146      1.507927
  C      -5.772402      0.118892      1.713613
  N      -4.891455      1.090235      1.958083
  C      -3.562004      0.782084      2.004645
  C      -3.117297     -0.546181      1.784705
  C      -1.288111     -3.954181      4.378160
  C      -6.356475     -7.111988     12.523302
  C      -6.642097     -7.330416     11.049474
  O      -6.808572     -8.445787     10.557593
  N      -6.694716     -6.159637     10.322065
  C      -6.931137     -5.973972      8.949420
  C      -7.164611     -7.033910      8.050844
  C      -7.386249     -6.754299      6.705533
  C      -7.376763     -5.440824      6.250765
  F      -7.600166     -5.243403      4.925176
  C      -7.147621     -4.357911      7.113230
  C      -7.098878     -2.904067      6.735163
  O      -6.866567     -2.067276      7.603946
  C      -7.317492     -2.506234      5.282985
  C      -7.213950     -1.030875      5.022619
  C      -8.324560     -0.238123      4.701088
  C      -8.085794      1.103006      4.375653
  N      -6.889239      1.691445      4.391494
  C      -5.815138      0.948865      4.769530
  C      -5.962472     -0.429007      5.060143
  C      -6.928536     -4.664171      8.465371
  H     -11.184070      1.859562      5.476725
  H     -12.004725      1.501358      7.012533
  H     -12.262413      3.083310      6.215108
  H      -9.536709      1.049542      7.180345
  H      -7.539745      0.154724      7.733800
  H      -5.278173      0.424713      8.624422
  H      -5.815834      7.053479      8.850073
  H      -7.442675      6.342595      8.650020
  H      -8.126143      5.520261      6.483768
  H      -7.486174      4.270041      4.390015
  H      -3.906918      5.915103      7.381053
  H      -8.395904      4.296401      8.553282
  H       2.684776     -3.333505      7.348659
  H       1.526563     -2.547318      8.462667
  H       1.600082     -4.331900      8.343185
  H       1.459175     -5.026555      5.939134
  H       1.317048     -6.114489      3.947732
  H       0.018250     -6.641049      1.883469
  H      -2.717121     -3.109496      0.896447
  H      -4.382953     -3.647954      1.147542
  H      -6.180288     -1.977496      1.347772
  H      -6.825005      0.417579      1.707519
  H      -2.058119     -0.799108      1.869570
  H      -1.674568     -3.208624      5.068962
  H      -6.337098     -8.084239     13.025472
  H      -5.387190     -6.610652     12.666178
  H      -7.131327     -6.480681     12.984131
  H      -6.540495     -5.302064     10.846457
  H      -7.169231     -8.057171      8.417579
  H      -7.568660     -7.559518      5.992870
  H      -8.283026     -2.914228      4.945204
  H      -6.551445     -3.038720      4.691758
  H      -9.331893     -0.657302      4.649471
  H      -8.922907      1.744495      4.072999
  H      -5.092894     -1.056011      5.252048
  H      -6.746971     -3.820481      9.136165
  N      -4.465357      4.078887      2.123401
  H      -4.781641      4.111254      1.152074
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.320887875901
  N      -3.293107      4.606390      4.909098
  Mo     -3.984574      3.162488      3.537588
  N      -4.581564      1.571750      4.846265
  C      -3.548146      0.834009      5.566524
  C      -2.416988      1.746538      5.994512
  N      -1.827274      2.407188      4.821935
  C      -1.095850      3.643440      5.127129
  C      -2.056315      4.703599      5.647065
  C      -1.000134      1.496467      4.007440
  C      -1.311756      1.778402      2.539245
  N      -2.742162      1.859707      2.406312
  H      -1.589992      5.700291      5.540249
  H      -2.237634      4.560393      6.729282
  H      -0.636861      3.982979      4.186917
  H      -0.280150      3.471454      5.855334
  H      -0.861888      1.011217      1.887633
  H      -0.876013      2.746916      2.238241
  H      -1.271359      0.458417      4.245158
  H       0.072718      1.621300      4.240583
  H      -3.971868      0.377823      6.478197
  H      -3.157707     -0.006423      4.958231
  H      -2.814252      2.520078      6.665145
  H      -1.658304      1.166689      6.555637
  C     -11.485606      2.224666      6.354509
  C     -10.343744      2.858329      7.125696
  O     -10.311768      4.057447      7.407771
  N      -9.358283      1.963704      7.475799
  C      -8.103542      2.211454      8.059230
  C      -7.199399      1.138668      8.116736
  C      -5.920830      1.320396      8.633314
  C      -5.540473      2.577889      9.086530
  F      -4.262925      2.749434      9.509312
  C      -6.415721      3.670327      9.045387
  C      -5.966656      5.054029      9.415054
  O      -5.236700      5.269669     10.369917
  C      -6.412895      6.191669      8.470637
  C      -6.090469      5.792465      7.049801
  C      -7.104575      5.390645      6.163385
  C      -6.753355      4.697471      5.011983
  N      -5.482165      4.458715      4.705072
  C      -4.478782      4.973389      5.464232
  C      -4.751683      5.637044      6.677292
  C      -7.708939      3.466283      8.537193
  C       1.560156     -3.510882      7.796698
  C       0.517197     -3.414078      6.699837
  O      -0.307925     -2.505901      6.637629
  N       0.587752     -4.444621      5.784295
  C      -0.178202     -4.656092      4.625056
  C       0.284258     -5.620445      3.710378
  C      -0.420089     -5.890159      2.542681
  C      -1.581174     -5.175780      2.276556
  F      -2.264760     -5.464361      1.136732
  C      -2.079462     -4.218700      3.164687
  C      -3.335318     -3.434836      2.930530
  O      -4.057829     -3.151005      3.876394
  C      -3.641501     -2.939889      1.511112
  C      -4.063156     -1.492666      1.560523
  C      -5.416297     -1.121950      1.517879
  C      -5.739241      0.214002      1.759085
  N      -4.827683      1.155079      2.013846
  C      -3.506234      0.814199      2.026778
  C      -3.094594     -0.517870      1.778404
  C      -1.370567     -3.974726      4.352269
  C      -6.248764     -7.118619     12.534386
  C      -6.547263     -7.338169     11.063638
  O      -6.710566     -8.453638     10.571597
  N      -6.615442     -6.167902     10.337970
  C      -6.865309     -5.982188      8.968062
  C      -7.103717     -7.041582      8.070158
  C      -7.340004     -6.760002      6.728170
  C      -7.340350     -5.445668      6.275454
  F      -7.579577     -5.247055      4.953153
  C      -7.105679     -4.363696      7.137074
  C      -7.063844     -2.907938      6.762567
  O      -6.822164     -2.074061      7.631035
  C      -7.300573     -2.509795      5.314626
  C      -7.195943     -1.036086      5.047915
  C      -8.304798     -0.249357      4.707489
  C      -8.065822      1.089131      4.374955
  N      -6.872493      1.682665      4.398630
  C      -5.799452      0.945648      4.793241
  C      -5.946338     -0.429804      5.094743
  C      -6.871884     -4.672375      8.485915
  H     -11.122575      1.801451      5.405509
  H     -11.945524      1.409460      6.932650
  H     -12.240342      2.988525      6.143205
  H      -9.472715      1.018343      7.115955
  H      -7.472355      0.154077      7.731312
  H      -5.228813      0.478293      8.649378
  H      -5.877218      7.098062      8.780195
  H      -7.493991      6.362877      8.588077
  H      -8.154185      5.524272      6.423926
  H      -7.496503      4.256834      4.347122
  H      -3.944236      5.942716      7.343970
  H      -8.412744      4.290497      8.489784
  H       2.575178     -3.453684      7.375110
  H       1.415279     -2.683322      8.497717
  H       1.471794     -4.465030      8.337077
  H       1.347247     -5.106411      5.922436
  H       1.207820     -6.165698      3.918849
  H      -0.078459     -6.647487      1.836740
  H      -2.764205     -3.076075      0.865878
  H      -4.448065     -3.572671      1.105890
  H      -6.199116     -1.862147      1.352478
  H      -6.782646      0.539894      1.777671
  H      -2.041636     -0.798134      1.846260
  H      -1.752007     -3.231495      5.048205
  H      -6.217184     -8.089950     13.037254
  H      -5.281687     -6.610455     12.665324
  H      -7.024079     -6.493080     13.001663
  H      -6.461926     -5.309703     10.861506
  H      -7.101253     -8.065414      8.434759
  H      -7.527096     -7.564389      6.016081
  H      -8.273414     -2.913806      4.994268
  H      -6.542127     -3.043011      4.714304
  H      -9.309959     -0.671542      4.646796
  H      -8.901447      1.725944      4.058258
  H      -5.076818     -1.051152      5.298961
  H      -6.686071     -3.829785      9.156676
  N      -4.434749      4.083783      2.119985
  H      -4.790719      4.154958      1.165028
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.322891348269
  N      -3.308539      4.601665      4.890137
  Mo     -3.976437      3.143726      3.520890
  N      -4.542588      1.565020      4.874486
  C      -3.510885      0.841240      5.607476
  C      -2.388796      1.770567      6.034352
  N      -1.800457      2.424821      4.863017
  C      -1.097096      3.675696      5.161751
  C      -2.087318      4.724653      5.651643
  C      -0.953379      1.521728      4.065682
  C      -1.237063      1.801125      2.586227
  N      -2.664934      1.885835      2.432412
  H      -1.635855      5.727666      5.542089
  H      -2.286900      4.591751      6.731580
  H      -0.633371      4.014909      4.224316
  H      -0.288654      3.531958      5.903967
  H      -0.779920      1.028783      1.946565
  H      -0.797370      2.766439      2.284322
  H      -1.223133      0.481154      4.294007
  H       0.115957      1.649434      4.315313
  H      -3.933782      0.389811      6.521422
  H      -3.115974     -0.003320      5.007244
  H      -2.804143      2.545095      6.691783
  H      -1.633014      1.202899      6.611679
  C     -11.454856      2.117940      6.296053
  C     -10.332728      2.779103      7.069773
  O     -10.328994      3.978810      7.345581
  N      -9.331496      1.905974      7.430679
  C      -8.088376      2.180617      8.028102
  C      -7.170281      1.124486      8.115112
  C      -5.902697      1.335617      8.647007
  C      -5.548784      2.605384      9.085648
  F      -4.279794      2.807779      9.523916
  C      -6.442524      3.683297      9.015637
  C      -6.024759      5.078575      9.375626
  O      -5.312360      5.314056     10.336560
  C      -6.473724      6.195672      8.409565
  C      -6.134900      5.783368      6.997641
  C      -7.137141      5.366355      6.107644
  C      -6.772299      4.667783      4.963178
  N      -5.499992      4.433933      4.664754
  C      -4.503503      4.960285      5.431513
  C      -4.791774      5.633445      6.635609
  C      -7.721557      3.448425      8.491583
  C       1.559149     -3.602691      7.725788
  C       0.508896     -3.476110      6.639549
  O      -0.307978     -2.561019      6.599535
  N       0.563588     -4.489771      5.705258
  C      -0.212335     -4.676908      4.549684
  C       0.231625     -5.637003      3.622286
  C      -0.483680     -5.885150      2.457407
  C      -1.637346     -5.154975      2.206311
  F      -2.332924     -5.424168      1.069716
  C      -2.117137     -4.200579      3.107791
  C      -3.365521     -3.401353      2.890574
  O      -4.078057     -3.118655      3.842365
  C      -3.675127     -2.885309      1.479649
  C      -4.057834     -1.427692      1.554970
  C      -5.401828     -1.021523      1.545331
  C      -5.691547      0.313983      1.823407
  N      -4.747401      1.222948      2.080492
  C      -3.435074      0.849874      2.047963
  C      -3.057686     -0.484192      1.768962
  C      -1.396573     -3.976889      4.291678
  C      -6.288123     -7.113050     12.599116
  C      -6.580590     -7.333961     11.127977
  O      -6.748451     -8.448081     10.637250
  N      -6.637594     -6.165721     10.399800
  C      -6.879017     -5.981589      9.029070
  C      -7.123373     -7.040141      8.132511
  C      -7.351900     -6.757733      6.790358
  C      -7.339357     -5.444848      6.334816
  F      -7.573814     -5.247863      5.011609
  C      -7.097299     -4.364052      7.194960
  C      -7.040152     -2.907353      6.820406
  O      -6.797471     -2.076364      7.689453
  C      -7.274727     -2.514215      5.373600
  C      -7.158167     -1.044499      5.093581
  C      -8.262369     -0.261916      4.732566
  C      -8.021423      1.068963      4.384026
  N      -6.829297      1.663667      4.408332
  C      -5.759284      0.932641      4.822150
  C      -5.908375     -0.438842      5.143415
  C      -6.871337     -4.673594      8.544320
  H     -11.076304      1.700790      5.351510
  H     -11.897375      1.295838      6.876852
  H     -12.226209      2.861909      6.076792
  H      -9.422596      0.957895      7.071656
  H      -7.415237      0.127615      7.744468
  H      -5.189146      0.513260      8.691849
  H      -5.951989      7.113416      8.708910
  H      -7.557009      6.353970      8.519618
  H      -8.189085      5.493923      6.360096
  H      -7.512076      4.220235      4.299151
  H      -3.991588      5.952101      7.303840
  H      -8.438162      4.258725      8.421731
  H       2.569885     -3.545409      7.295923
  H       1.427865     -2.788222      8.443885
  H       1.464827     -4.566016      8.247327
  H       1.317032     -5.161443      5.827281
  H       1.148547     -6.196486      3.818074
  H      -0.157006     -6.638961      1.741562
  H      -2.806175     -3.030387      0.826447
  H      -4.504658     -3.489344      1.079191
  H      -6.205115     -1.738354      1.380709
  H      -6.723316      0.667499      1.875008
  H      -2.012317     -0.791398      1.810021
  H      -1.761879     -3.234287      4.996515
  H      -6.264751     -8.081687     13.106401
  H      -5.318553     -6.611045     12.729422
  H      -7.062099     -6.481714     13.059115
  H      -6.480544     -5.307295     10.921662
  H      -7.132187     -8.063339      8.497114
  H      -7.543950     -7.560920      6.079042
  H      -8.254213     -2.908870      5.063443
  H      -6.520765     -3.055757      4.775443
  H      -9.266414     -0.683985      4.667946
  H      -8.854040      1.700843      4.050766
  H      -5.040297     -1.053315      5.362756
  H      -6.680225     -3.832281      9.214306
  N      -4.393791      4.093267      2.117976
  H      -4.808872      4.230574      1.195589
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.324335655375
  N      -3.321253      4.595638      4.881817
  Mo     -3.966388      3.123134      3.511649
  N      -4.514750      1.558198      4.905976
  C      -3.487803      0.846212      5.653881
  C      -2.375692      1.787474      6.085216
  N      -1.780688      2.433805      4.917090
  C      -1.102264      3.697553      5.210364
  C      -2.117350      4.738517      5.667878
  C      -0.915775      1.534257      4.140116
  C      -1.166114      1.812865      2.652333
  N      -2.589593      1.906105      2.471308
  H      -1.675190      5.745619      5.556959
  H      -2.336636      4.615641      6.745000
  H      -0.627705      4.033416      4.277319
  H      -0.305099      3.578339      5.969304
  H      -0.702481      1.034503      2.025208
  H      -0.715587      2.773821      2.354498
  H      -1.189389      0.492506      4.359778
  H       0.149035      1.660858      4.410574
  H      -3.914741      0.397612      6.567287
  H      -3.084999     -0.000949      5.062433
  H      -2.808169      2.564108      6.728646
  H      -1.625457      1.230475      6.680310
  C     -11.438216      2.039267      6.260527
  C     -10.332067      2.725924      7.034149
  O     -10.356687      3.924692      7.310627
  N      -9.311118      1.875096      7.393304
  C      -8.075859      2.174988      7.995492
  C      -7.141574      1.136030      8.097970
  C      -5.881464      1.373743      8.636505
  C      -5.552603      2.652547      9.067507
  F      -4.290785      2.882017      9.514712
  C      -6.464556      3.714686      8.980774
  C      -6.076388      5.119412      9.334558
  O      -5.377059      5.374332     10.299425
  C      -6.529036      6.215880      8.348837
  C      -6.175053      5.786698      6.946342
  C      -7.166086      5.357082      6.051275
  C      -6.786617      4.650530      4.915757
  N      -5.511657      4.417548      4.629218
  C      -4.524138      4.951899      5.403928
  C      -4.828607      5.636493      6.598041
  C      -7.733619      3.452853      8.448590
  C       1.476244     -3.727468      7.702164
  C       0.431441     -3.562505      6.615871
  O      -0.373786     -2.637446      6.593968
  N       0.477991     -4.554680      5.658684
  C      -0.294924     -4.709819      4.496804
  C       0.139782     -5.662547      3.557711
  C      -0.572074     -5.882626      2.385668
  C      -1.713479     -5.132684      2.138915
  F      -2.407377     -5.376316      0.995824
  C      -2.184175     -4.184196      3.051601
  C      -3.420490     -3.365812      2.837764
  O      -4.138684     -3.089039      3.787208
  C      -3.712391     -2.824332      1.431912
  C      -4.053918     -1.358424      1.534425
  C      -5.386814     -0.916506      1.541022
  C      -5.644570      0.415493      1.858177
  N      -4.671962      1.288902      2.135569
  C      -3.368359      0.884957      2.073211
  C      -3.025169     -0.448988      1.760577
  C      -1.466578     -3.987351      4.242161
  C      -6.257325     -7.095976     12.651733
  C      -6.538926     -7.324730     11.179801
  O      -6.692409     -8.441475     10.691548
  N      -6.603565     -6.159547     10.447687
  C      -6.837797     -5.982504      9.075181
  C      -7.068610     -7.045882      8.181055
  C      -7.291562     -6.769254      6.837149
  C      -7.286877     -5.458220      6.376673
  F      -7.516516     -5.268557      5.051503
  C      -7.057907     -4.372797      7.234257
  C      -7.009118     -2.915883      6.856373
  O      -6.773051     -2.082010      7.723771
  C      -7.234884     -2.532165      5.406500
  C      -7.117560     -1.064690      5.116211
  C      -8.219753     -0.292817      4.727069
  C      -7.982896      1.035840      4.373506
  N      -6.795668      1.638944      4.412893
  C      -5.727039      0.918701      4.849739
  C      -5.872997     -0.451243      5.183259
  C      -6.837188     -4.676488      8.585632
  H     -11.050185      1.634642      5.314765
  H     -11.858357      1.205377      6.840667
  H     -12.228547      2.763448      6.043643
  H      -9.380043      0.926598      7.030710
  H      -7.363171      0.130861      7.736441
  H      -5.149180      0.568594      8.695586
  H      -6.020072      7.144104      8.637752
  H      -7.614553      6.362914      8.450697
  H      -8.220637      5.482967      6.292670
  H      -7.521291      4.197332      4.249861
  H      -4.036090      5.964696      7.270300
  H      -8.463701      4.249552      8.366256
  H       2.488462     -3.671260      7.276448
  H       1.352333     -2.929411      8.439492
  H       1.367914     -4.701844      8.199327
  H       1.221996     -5.238647      5.769838
  H       1.046511     -6.239048      3.749991
  H      -0.252829     -6.630622      1.660736
  H      -2.844307     -2.979608      0.780518
  H      -4.558217     -3.397432      1.021345
  H      -6.208836     -1.608136      1.364087
  H      -6.665066      0.793796      1.931687
  H      -1.988139     -0.783183      1.785028
  H      -1.823252     -3.247789      4.954671
  H      -6.226921     -8.061820     13.163468
  H      -5.293594     -6.583864     12.783776
  H      -7.040466     -6.470985     13.104155
  H      -6.458120     -5.297764     10.967309
  H      -7.071760     -8.067985      8.548193
  H      -7.473500     -7.576005      6.127489
  H      -8.214265     -2.927805      5.097784
  H      -6.477416     -3.076337      4.815128
  H      -9.218783     -0.722249      4.645647
  H      -8.813807      1.659049      4.020283
  H      -5.003674     -1.057078      5.420629
  H      -6.656261     -3.831750      9.253817
  N      -4.350274      4.097383      2.117337
  H      -4.816571      4.289201      1.230184
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.325269719886
  N      -3.340130      4.559999      4.862539
  Mo     -3.992939      3.115292      3.483562
  N      -4.494798      1.558746      4.910035
  C      -3.457588      0.837825      5.639607
  C      -2.337855      1.776232      6.061961
  N      -1.762950      2.431951      4.892580
  C      -1.106375      3.705530      5.182630
  C      -2.138764      4.724038      5.651057
  C      -0.904403      1.546369      4.097887
  C      -1.168799      1.831837      2.610189
  N      -2.590195      1.917092      2.427868
  H      -1.717397      5.739962      5.540875
  H      -2.355057      4.591743      6.726920
  H      -0.653474      4.058533      4.245057
  H      -0.296887      3.595847      5.930403
  H      -0.705160      1.058254      1.976863
  H      -0.721684      2.795641      2.318175
  H      -1.171159      0.502304      4.314904
  H       0.162291      1.678637      4.358823
  H      -3.869565      0.384793      6.557073
  H      -3.066230     -0.002682      5.032421
  H      -2.771526      2.542814      6.716286
  H      -1.576261      1.221232      6.644145
  C     -11.416046      1.985180      6.329494
  C     -10.304494      2.689996      7.080500
  O     -10.337814      3.891207      7.341598
  N      -9.274728      1.850720      7.434295
  C      -8.034646      2.160586      8.021849
  C      -7.095338      1.129054      8.118579
  C      -5.833503      1.373744      8.642089
  C      -5.506951      2.655052      9.066851
  F      -4.240189      2.887543      9.502247
  C      -6.425771      3.713357      8.982504
  C      -6.047867      5.116849      9.333347
  O      -5.338441      5.385058     10.287914
  C      -6.510960      6.197841      8.342415
  C      -6.172708      5.758456      6.942517
  C      -7.172617      5.334067      6.055689
  C      -6.801801      4.628166      4.910729
  N      -5.528227      4.391079      4.613496
  C      -4.535790      4.917482      5.391603
  C      -4.832102      5.602065      6.586138
  C      -7.696289      3.440763      8.463209
  C       1.419265     -3.685444      7.731796
  C       0.386219     -3.531495      6.632307
  O      -0.440259     -2.626444      6.609705
  N       0.471383     -4.509199      5.663237
  C      -0.280457     -4.664256      4.488349
  C       0.186692     -5.598200      3.546070
  C      -0.501238     -5.818119      2.360356
  C      -1.651418     -5.085268      2.103148
  F      -2.322480     -5.327858      0.946008
  C      -2.152317     -4.154345      3.017675
  C      -3.400748     -3.356966      2.789734
  O      -4.134816     -3.090861      3.730566
  C      -3.679518     -2.821492      1.380652
  C      -4.028732     -1.358424      1.482445
  C      -5.362556     -0.922173      1.474894
  C      -5.634676      0.401618      1.800202
  N      -4.670262      1.274497      2.103863
  C      -3.356010      0.884219      2.041979
  C      -3.004412     -0.445948      1.720142
  C      -1.459581     -3.958968      4.222899
  C      -6.370905     -7.115108     12.685964
  C      -6.638782     -7.335965     11.210006
  O      -6.799201     -8.448999     10.718756
  N      -6.681868     -6.166726     10.480989
  C      -6.900005     -5.985930      9.106952
  C      -7.132581     -7.046459      8.211260
  C      -7.339193     -6.767480      6.865672
  C      -7.316950     -5.458301      6.403785
  F      -7.532421     -5.269637      5.075091
  C      -7.085701     -4.374769      7.263302
  C      -7.021048     -2.917867      6.885281
  O      -6.793413     -2.084660      7.753682
  C      -7.228442     -2.538526      5.432035
  C      -7.098446     -1.071630      5.141777
  C      -8.199515     -0.299199      4.749676
  C      -7.968147      1.027852      4.400023
  N      -6.777727      1.627537      4.438666
  C      -5.707943      0.910192      4.872394
  C      -5.854617     -0.462830      5.210009
  C      -6.881277     -4.679281      8.616973
  H     -11.038634      1.573202      5.382968
  H     -11.821285      1.154432      6.923644
  H     -12.213884      2.701485      6.116251
  H      -9.341885      0.896984      7.086846
  H      -7.309455      0.121829      7.762595
  H      -5.082264      0.585106      8.702047
  H      -5.997351      7.123894      8.632255
  H      -7.594504      6.351759      8.454397
  H      -8.225967      5.459995      6.298578
  H      -7.548959      4.186656      4.251622
  H      -4.035943      5.930379      7.252956
  H      -8.433933      4.231355      8.383929
  H       2.435640     -3.598711      7.322987
  H       1.263673     -2.899753      8.475988
  H       1.329260     -4.667619      8.216247
  H       1.228034     -5.178553      5.776691
  H       1.099687     -6.160953      3.746321
  H      -0.157239     -6.552047      1.633062
  H      -2.800218     -2.967859      0.742629
  H      -4.516187     -3.399770      0.960239
  H      -6.178920     -1.615641      1.281983
  H      -6.656854      0.771600      1.869800
  H      -1.966045     -0.773146      1.744865
  H      -1.841133     -3.234327      4.937699
  H      -6.357388     -8.082877     13.194023
  H      -5.402960     -6.615089     12.830205
  H      -7.150671     -6.482915     13.132974
  H      -6.532064     -5.307711     11.003624
  H      -7.149925     -8.068781      8.576140
  H      -7.522168     -7.572102      6.154325
  H      -8.209440     -2.926297      5.118365
  H      -6.474551     -3.092681      4.845723
  H      -9.196462     -0.730682      4.661002
  H      -8.798992      1.649871      4.046272
  H      -4.984319     -1.070180      5.441756
  H      -6.699281     -3.835527      9.285322
  N      -4.371192      4.114405      2.105041
  H      -4.901820      4.372106      1.272364
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.320714012549
  N      -3.323986      4.569137      4.843907
  Mo     -3.989877      3.105914      3.471311
  N      -4.513967      1.552119      4.907652
  C      -3.480744      0.833974      5.646042
  C      -2.359592      1.769187      6.068210
  N      -1.768374      2.407619      4.894254
  C      -1.097645      3.679969      5.171369
  C      -2.119131      4.718918      5.629041
  C      -0.913121      1.505629      4.113054
  C      -1.160735      1.783288      2.623364
  N      -2.583489      1.891855      2.435031
  H      -1.683580      5.727706      5.516917
  H      -2.335297      4.597978      6.707012
  H      -0.635205      4.011285      4.231462
  H      -0.291975      3.576089      5.927184
  H      -0.706562      0.992951      2.003455
  H      -0.696828      2.735425      2.318215
  H      -1.197491      0.467259      4.328175
  H       0.153729      1.620272      4.382430
  H      -3.900592      0.383880      6.561310
  H      -3.083836     -0.014026      5.051139
  H      -2.787215      2.550361      6.710272
  H      -1.609951      1.209652      6.663188
  C     -11.371834      1.905238      6.345290
  C     -10.266987      2.641563      7.088389
  O     -10.332878      3.852768      7.350523
  N      -9.198414      1.819332      7.447473
  C      -7.955389      2.167742      8.046761
  C      -6.978885      1.143526      8.174968
  C      -5.709433      1.432106      8.713944
  C      -5.415765      2.743683      9.123176
  F      -4.146643      3.021597      9.562606
  C      -6.368882      3.791483      9.014216
  C      -6.015044      5.231406      9.337947
  O      -5.304533      5.536145     10.305202
  C      -6.494675      6.293824      8.306926
  C      -6.156353      5.814079      6.914049
  C      -7.158003      5.365170      6.037090
  C      -6.792627      4.640722      4.906516
  N      -5.523000      4.402322      4.605502
  C      -4.523051      4.938783      5.369657
  C      -4.814050      5.644185      6.558466
  C      -7.645884      3.481603      8.476522
  C       1.138632     -3.619664      7.896860
  C       0.155940     -3.507456      6.749361
  O      -0.709771     -2.642117      6.702046
  N       0.331491     -4.473456      5.766991
  C      -0.360065     -4.651999      4.555226
  C       0.173808     -5.561266      3.610447
  C      -0.463782     -5.793378      2.390771
  C      -1.627834     -5.097390      2.103106
  F      -2.247777     -5.353428      0.914444
  C      -2.191283     -4.190922      3.019580
  C      -3.451829     -3.422963      2.774887
  O      -4.212692     -3.186317      3.713849
  C      -3.708429     -2.856618      1.360170
  C      -4.052818     -1.382880      1.479488
  C      -5.389683     -0.935234      1.487161
  C      -5.649856      0.399699      1.835587
  N      -4.673502      1.270794      2.128108
  C      -3.364346      0.864564      2.051014
  C      -3.020708     -0.472546      1.724043
  C      -1.549868     -3.986560      4.256965
  C      -6.164293     -7.168045     12.579187
  C      -6.496217     -7.381046     11.112398
  O      -6.678818     -8.490663     10.616785
  N      -6.571957     -6.210041     10.393474
  C      -6.845657     -6.018465      9.028348
  C      -7.113054     -7.069649      8.130174
  C      -7.369642     -6.777109      6.795810
  C      -7.361453     -5.462786      6.348590
  F      -7.624449     -5.258041      5.033144
  C      -7.098346     -4.389512      7.209840
  C      -7.040790     -2.929388      6.847734
  O      -6.796046     -2.110168      7.719363
  C      -7.272337     -2.526132      5.417280
  C      -7.134613     -1.057914      5.134810
  C      -8.231736     -0.279267      4.737064
  C      -7.984891      1.044426      4.373265
  N      -6.793105      1.637931      4.412531
  C      -5.727669      0.914801      4.859940
  C      -5.883623     -0.453516      5.203663
  C      -6.845444     -4.709126      8.551217
  H     -10.991147      1.496001      5.398366
  H     -11.745959      1.062666      6.939225
  H     -12.200973      2.607387      6.139832
  H      -9.237497      0.854791      7.099207
  H      -7.173224      0.112269      7.824840
  H      -4.937348      0.647034      8.788562
  H      -5.988272      7.242845      8.558149
  H      -7.582917      6.436948      8.412363
  H      -8.210258      5.497482      6.285800
  H      -7.539078      4.183900      4.254316
  H      -4.013903      5.982312      7.218494
  H      -8.408672      4.266855      8.371235
  H       2.173619     -3.476989      7.529663
  H       0.911053     -2.848146      8.649865
  H       1.065100     -4.614851      8.365108
  H       1.109510     -5.109044      5.905082
  H       1.097238     -6.095230      3.835648
  H      -0.069554     -6.509748      1.660741
  H      -2.822867     -2.993035      0.731238
  H      -4.547038     -3.428821      0.913362
  H      -6.214006     -1.625339      1.291552
  H      -6.672946      0.784635      1.916371
  H      -1.979976     -0.808980      1.743104
  H      -1.981578     -3.284828      4.974050
  H      -6.129563     -8.137939     13.080263
  H      -5.187944     -6.669029     12.685501
  H      -6.926442     -6.537725     13.063988
  H      -6.401169     -5.355050     10.917813
  H      -7.116381     -8.094699      8.486565
  H      -7.579872     -7.573926      6.083494
  H      -8.256006     -2.903665      5.121031
  H      -6.539108     -3.076891      4.817200
  H      -9.233967     -0.702738      4.650824
  H      -8.809725      1.672341      4.009198
  H      -5.018821     -1.063278      5.447531
  H      -6.635810     -3.873710      9.222457
  N      -4.368124      4.117275      2.087120
  H      -4.912953      4.387223      1.227876
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.322885831773
  N      -3.336206      4.557911      4.857091
  Mo     -3.998428      3.099514      3.462187
  N      -4.552894      1.533273      4.875576
  C      -3.522121      0.816451      5.620365
  C      -2.408800      1.742025      6.071169
  N      -1.787575      2.386264      4.911429
  C      -1.116885      3.657399      5.195685
  C      -2.134238      4.694149      5.646490
  C      -0.925296      1.489713      4.133076
  C      -1.153308      1.774012      2.649673
  N      -2.574189      1.887657      2.439704
  H      -1.689097      5.698952      5.549804
  H      -2.356927      4.565084      6.720946
  H      -0.638043      3.982922      4.262089
  H      -0.318702      3.556954      5.963323
  H      -0.694358      0.983766      2.032979
  H      -0.675198      2.723898      2.357744
  H      -1.219014      0.453744      4.331693
  H       0.138063      1.597386      4.419661
  H      -3.959390      0.353489      6.520267
  H      -3.099218     -0.019960      5.028088
  H      -2.840656      2.520078      6.713664
  H      -1.669978      1.175970      6.674075
  C     -11.237041      1.909222      6.459461
  C     -10.150373      2.633482      7.210996
  O     -10.207231      3.829355      7.484316
  N      -9.106541      1.820281      7.546338
  C      -7.886307      2.167285      8.119299
  C      -6.929887      1.158839      8.226909
  C      -5.677696      1.459181      8.724744
  C      -5.380422      2.759589      9.114454
  F      -4.137873      3.037558      9.501143
  C      -6.307197      3.783821      9.036870
  C      -5.964242      5.220743      9.334008
  O      -5.254260      5.530009     10.266987
  C      -6.495048      6.274594      8.317385
  C      -6.181109      5.793406      6.918271
  C      -7.185242      5.336023      6.041609
  C      -6.813541      4.623359      4.910465
  N      -5.538285      4.393718      4.611227
  C      -4.542463      4.927515      5.372876
  C      -4.838836      5.629945      6.561777
  C      -7.570395      3.467468      8.539008
  C       0.904569     -3.576640      8.017698
  C      -0.030098     -3.494309      6.830339
  O      -0.905377     -2.641647      6.734515
  N       0.198306     -4.469215      5.872700
  C      -0.442197     -4.665549      4.636585
  C       0.124308     -5.582969      3.724222
  C      -0.472823     -5.823462      2.484345
  C      -1.626111     -5.125246      2.143962
  F      -2.205492     -5.393639      0.939550
  C      -2.218421     -4.208936      3.024991
  C      -3.466739     -3.431160      2.739708
  O      -4.248702     -3.191179      3.657321
  C      -3.694449     -2.852928      1.323679
  C      -4.039894     -1.380674      1.453910
  C      -5.376787     -0.938511      1.457289
  C      -5.639061      0.394392      1.817478
  N      -4.670402      1.265833      2.114463
  C      -3.363561      0.866672      2.045020
  C      -3.018283     -0.468644      1.714156
  C      -1.620498     -4.002741      4.284385
  C      -5.975139     -7.074901     12.522009
  C      -6.345766     -7.318679     11.062651
  O      -6.529746     -8.442760     10.585879
  N      -6.460303     -6.158557     10.325421
  C      -6.777407     -5.989472      8.958489
  C      -7.053454     -7.057923      8.075910
  C      -7.350715     -6.788258      6.737314
  C      -7.372146     -5.476797      6.273001
  F      -7.668873     -5.290548      4.958085
  C      -7.103942     -4.386857      7.117942
  C      -7.072763     -2.930924      6.735984
  O      -6.821792     -2.094587      7.597838
  C      -7.319920     -2.531154      5.302115
  C      -7.184447     -1.060477      5.029773
  C      -8.278310     -0.275013      4.625608
  C      -8.013215      1.054334      4.266862
  N      -6.817296      1.639205      4.329692
  C      -5.760098      0.908391      4.792941
  C      -5.931021     -0.459323      5.120242
  C      -6.811752     -4.684895      8.462800
  H     -10.850597      1.532195      5.510862
  H     -11.616096      1.045359      7.036370
  H     -12.052160      2.604660      6.263405
  H      -9.146559      0.871734      7.189871
  H      -7.133905      0.137591      7.881313
  H      -4.941950      0.676334      8.765117
  H      -5.997324      7.233040      8.545087
  H      -7.583103      6.399752      8.451079
  H      -8.240108      5.460674      6.293198
  H      -7.551805      4.158863      4.252949
  H      -4.038253      5.968847      7.225217
  H      -8.315984      4.237763      8.453308
  H       1.958525     -3.428019      7.695244
  H       0.636153     -2.800199      8.746421
  H       0.821326     -4.561431      8.496301
  H       0.974992     -5.093414      6.053795
  H       1.039934     -6.117770      3.993087
  H      -0.055097     -6.548463      1.780261
  H      -2.804564     -2.992976      0.701047
  H      -4.524533     -3.419163      0.858457
  H      -6.197962     -1.628236      1.250471
  H      -6.665350      0.773265      1.895843
  H      -1.976760     -0.800168      1.741200
  H      -2.077195     -3.300953      4.980262
  H      -5.914911     -8.038861     13.036955
  H      -4.999303     -6.559864     12.599960
  H      -6.734154     -6.444523     13.020294
  H      -6.287277     -5.293180     10.835560
  H      -7.029558     -8.078986      8.449733
  H      -7.567086     -7.599507      6.037590
  H      -8.302799     -2.910468      5.004274
  H      -6.595031     -3.084632      4.694558
  H      -9.283832     -0.694827      4.526008
  H      -8.828475      1.691357      3.893127
  H      -5.072973     -1.079558      5.383243
  H      -6.595565     -3.836400      9.121686
  N      -4.381367      4.114717      2.082607
  H      -4.915910      4.378328      1.243423
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.322111102281
  N      -3.357986      4.559234      4.861979
  Mo     -4.005584      3.102741      3.463438
  N      -4.550382      1.549424      4.878668
  C      -3.522696      0.833805      5.632788
  C      -2.412770      1.762826      6.087032
  N      -1.790512      2.408510      4.928671
  C      -1.135898      3.684543      5.214259
  C      -2.164314      4.709425      5.659760
  C      -0.928330      1.516569      4.148787
  C      -1.159772      1.799462      2.664754
  N      -2.575645      1.903656      2.447593
  H      -1.728313      5.720690      5.561180
  H      -2.393348      4.578055      6.732301
  H      -0.656832      4.018436      4.280621
  H      -0.341385      3.584260      5.980401
  H      -0.697347      1.012914      2.044412
  H      -0.682614      2.753403      2.381476
  H      -1.218339      0.479555      4.353113
  H       0.133098      1.631516      4.437589
  H      -3.964525      0.373977      6.534619
  H      -3.097310     -0.002919      5.041704
  H      -2.852163      2.540068      6.727692
  H      -1.670851      1.204651      6.692513
  C     -11.292275      1.877480      6.400169
  C     -10.204412      2.622414      7.164305
  O     -10.281736      3.817841      7.429595
  N      -9.139686      1.826490      7.518175
  C      -7.905002      2.180692      8.102976
  C      -6.927037      1.173520      8.225832
  C      -5.666546      1.463276      8.740203
  C      -5.377196      2.758976      9.131439
  F      -4.112346      3.029404      9.562836
  C      -6.326924      3.785443      9.027153
  C      -5.988460      5.207123      9.326393
  O      -5.287137      5.522780     10.263177
  C      -6.510401      6.249539      8.316519
  C      -6.194374      5.776860      6.918825
  C      -7.200888      5.325273      6.044870
  C      -6.826615      4.611093      4.908897
  N      -5.546070      4.386025      4.610514
  C      -4.558400      4.921581      5.374359
  C      -4.857774      5.618359      6.562624
  C      -7.598386      3.473982      8.515983
  C       1.168794     -3.693433      7.835200
  C       0.170881     -3.546822      6.710425
  O      -0.665485     -2.646803      6.660447
  N       0.300398     -4.524220      5.757516
  C      -0.407061     -4.684624      4.566128
  C       0.086499     -5.627398      3.662403
  C      -0.561032     -5.849343      2.466548
  C      -1.695474     -5.104629      2.158860
  F      -2.328418     -5.352915      0.993750
  C      -2.220574     -4.163334      3.029618
  C      -3.452269     -3.352622      2.753530
  O      -4.208012     -3.073125      3.654889
  C      -3.686075     -2.804211      1.352561
  C      -4.017035     -1.344513      1.469442
  C      -5.345113     -0.911886      1.466684
  C      -5.616750      0.396701      1.805972
  N      -4.663757      1.263659      2.107219
  C      -3.355233      0.882380      2.048631
  C      -3.004157     -0.438866      1.722340
  C      -1.572448     -3.972204      4.250061
  C      -6.205311     -7.050944     12.593217
  C      -6.471452     -7.297927     11.129590
  O      -6.585807     -8.424912     10.658344
  N      -6.571106     -6.135453     10.390285
  C      -6.808684     -5.972646      9.021225
  C      -7.010176     -7.049031      8.137937
  C      -7.243312     -6.788538      6.792590
  C      -7.275986     -5.477947      6.322783
  F      -7.510319     -5.300150      4.997365
  C      -7.074253     -4.378967      7.171583
  C      -7.059737     -2.923450      6.782772
  O      -6.844979     -2.075528      7.649100
  C      -7.289373     -2.540195      5.318178
  C      -7.165399     -1.068182      5.041838
  C      -8.258264     -0.292562      4.626733
  C      -8.006659      1.036192      4.268138
  N      -6.813507      1.627438      4.335655
  C      -5.756464      0.908833      4.803806
  C      -5.921655     -0.461283      5.138865
  C      -6.843627     -4.665902      8.523698
  H     -10.891459      1.491817      5.443189
  H     -11.666250      1.017639      6.982101
  H     -12.120990      2.562056      6.193982
  H      -9.169383      0.875661      7.167442
  H      -7.129935      0.163629      7.885497
  H      -4.903901      0.681239      8.805630
  H      -6.016368      7.195152      8.565552
  H      -7.596549      6.377995      8.443192
  H      -8.256192      5.444559      6.291390
  H      -7.565600      4.148988      4.252260
  H      -4.060957      5.957198      7.227183
  H      -8.358630      4.245191      8.418688
  H       2.194285     -3.608334      7.464005
  H       0.983332     -2.909965      8.562402
  H       1.074177     -4.669237      8.319809
  H       1.057454     -5.189355      5.903236
  H       0.988337     -6.197894      3.904896
  H      -0.198803     -6.593436      1.770439
  H      -2.801464     -2.975624      0.724941
  H      -4.516702     -3.359176      0.911406
  H      -6.156793     -1.598981      1.263471
  H      -6.637828      0.753881      1.871351
  H      -1.968994     -0.759842      1.755236
  H      -1.975859     -3.248563      4.941561
  H      -6.148285     -8.017594     13.107629
  H      -5.265999     -6.509129     12.732089
  H      -7.002755     -6.448169     13.037387
  H      -6.454036     -5.266925     10.901340
  H      -6.983617     -8.070006      8.514525
  H      -7.403429     -7.606552      6.089988
  H      -8.273899     -2.935949      5.001907
  H      -6.543126     -3.099162      4.710620
  H      -9.255887     -0.720820      4.522476
  H      -8.823575      1.662388      3.889606
  H      -5.060919     -1.075831      5.407717
  H      -6.684731     -3.809952      9.183463
  N      -4.385071      4.104014      2.085971
  H      -4.898613      4.334671      1.291275
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.323382984089
  N      -3.341675      4.546602      4.841748
  Mo     -3.990415      3.101929      3.447197
  N      -4.528645      1.551235      4.882053
  C      -3.504024      0.828221      5.632124
  C      -2.385450      1.754451      6.075691
  N      -1.772319      2.394522      4.912917
  C      -1.116348      3.667683      5.193925
  C      -2.148591      4.699376      5.641576
  C      -0.914391      1.497683      4.131759
  C      -1.148500      1.787506      2.638153
  N      -2.566690      1.898045      2.421336
  H      -1.712746      5.714079      5.542800
  H      -2.383741      4.567400      6.718192
  H      -0.643225      4.005018      4.257431
  H      -0.320610      3.567378      5.954249
  H      -0.690112      0.999652      2.018275
  H      -0.673398      2.740007      2.345329
  H      -1.208550      0.454721      4.338080
  H       0.152274      1.604915      4.413542
  H      -3.937855      0.372970      6.542481
  H      -3.097101     -0.014917      5.036170
  H      -2.819455      2.534318      6.716467
  H      -1.646385      1.188794      6.680463
  C     -11.298408      1.854694      6.402579
  C     -10.207276      2.609919      7.142214
  O     -10.295220      3.814929      7.407379
  N      -9.127762      1.815316      7.488984
  C      -7.891827      2.174646      8.077807
  C      -6.911784      1.168485      8.201869
  C      -5.650726      1.454721      8.730578
  C      -5.364469      2.749065      9.129957
  F      -4.087003      3.034472      9.581960
  C      -6.328278      3.778929      9.014580
  C      -5.994624      5.197854      9.321683
  O      -5.294180      5.530953     10.287973
  C      -6.497209      6.236036      8.303050
  C      -6.170160      5.767891      6.910453
  C      -7.172197      5.319962      6.040204
  C      -6.802527      4.601264      4.903104
  N      -5.527582      4.371555      4.597173
  C      -4.536676      4.909682      5.362264
  C      -4.832820      5.605931      6.549549
  C      -7.593728      3.466038      8.493488
  C       1.078192     -3.664787      7.908310
  C       0.095579     -3.516241      6.754817
  O      -0.768971     -2.641589      6.720320
  N       0.277113     -4.461809      5.753614
  C      -0.402700     -4.618080      4.527238
  C       0.150336     -5.507174      3.577854
  C      -0.460870     -5.718742      2.342243
  C      -1.620306     -5.021084      2.042908
  F      -2.216849     -5.253746      0.833861
  C      -2.206313     -4.137691      2.961831
  C      -3.467382     -3.381713      2.691106
  O      -4.262157     -3.169735      3.606495
  C      -3.679975     -2.803518      1.280973
  C      -4.018013     -1.345610      1.413428
  C      -5.344989     -0.907898      1.412699
  C      -5.614058      0.400286      1.769255
  N      -4.654406      1.268146      2.081798
  C      -3.345715      0.877386      2.018625
  C      -2.997550     -0.443726      1.680832
  C      -1.593197     -3.953911      4.218003
  C      -6.272953     -7.111976     12.648807
  C      -6.542294     -7.339330     11.177459
  O      -6.670507     -8.455085     10.693808
  N      -6.622348     -6.171733     10.448463
  C      -6.848391     -5.994081      9.080334
  C      -7.054235     -7.056926      8.187999
  C      -7.271774     -6.780428      6.846371
  C      -7.287885     -5.468762      6.386515
  F      -7.512181     -5.276360      5.060868
  C      -7.082918     -4.383252      7.244489
  C      -7.055541     -2.924925      6.869607
  O      -6.852859     -2.095464      7.752839
  C      -7.277031     -2.533685      5.407255
  C      -7.148389     -1.066032      5.111471
  C      -8.239264     -0.295896      4.694338
  C      -7.993420      1.023872      4.318349
  N      -6.803222      1.620301      4.363092
  C      -5.743879      0.908597      4.828078
  C      -5.906059     -0.457772      5.188911
  C      -6.865197     -4.685905      8.593993
  H     -10.914809      1.468631      5.445248
  H     -11.651756      0.997780      6.989114
  H     -12.130293      2.537116      6.211682
  H      -9.156001      0.856557      7.133023
  H      -7.102636      0.159507      7.860819
  H      -4.871456      0.676476      8.809970
  H      -6.002748      7.180414      8.552717
  H      -7.582977      6.365293      8.427993
  H      -8.224854      5.439941      6.288112
  H      -7.546304      4.144104      4.251486
  H      -4.035538      5.944019      7.208189
  H      -8.353744      4.235936      8.397637
  H       2.106163     -3.525808      7.551727
  H       0.856392     -2.908085      8.672478
  H       0.999957     -4.672367      8.361587
  H       1.058414     -5.102229      5.888148
  H       1.070784     -6.040526      3.811581
  H      -0.050236     -6.419481      1.607112
  H      -2.777284     -2.938377      0.670423
  H      -4.504319     -3.359893      0.809437
  H      -6.159747     -1.592972      1.198065
  H      -6.629571      0.763803      1.834881
  H      -1.961885     -0.770582      1.709701
  H      -2.045322     -3.275266      4.944490
  H      -6.230462     -8.079710     13.157063
  H      -5.320207     -6.588079     12.788560
  H      -7.066073     -6.503455     13.100100
  H      -6.495288     -5.311158     10.968888
  H      -7.042171     -8.079710      8.554462
  H      -7.434434     -7.587337      6.136597
  H      -8.269276     -2.926622      5.099087
  H      -6.526347     -3.088719      4.799008
  H      -9.236499     -0.722634      4.605378
  H      -8.814046      1.642013      3.938147
  H      -5.045676     -1.063000      5.456473
  H      -6.703611     -3.840918      9.261276
  N      -4.388700      4.100742      2.073423
  H      -4.975337      4.325919      1.218826
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.323647209294
  N      -3.328287      4.571341      4.821569
  Mo     -3.995837      3.108886      3.437661
  N      -4.530978      1.566789      4.877453
  C      -3.496232      0.850774      5.620493
  C      -2.375614      1.777842      6.055029
  N      -1.762111      2.412311      4.887897
  C      -1.100467      3.690441      5.153859
  C      -2.124634      4.727146      5.604411
  C      -0.913693      1.506764      4.105274
  C      -1.161242      1.780486      2.620213
  N      -2.579932      1.892485      2.417882
  H      -1.692071      5.738205      5.491947
  H      -2.340832      4.605392      6.682126
  H      -0.635454      4.014920      4.212501
  H      -0.295683      3.596040      5.911477
  H      -0.709172      0.989074      2.001094
  H      -0.688366      2.729401      2.320417
  H      -1.204727      0.471737      4.321599
  H       0.151472      1.616159      4.376363
  H      -3.924580      0.398373      6.529100
  H      -3.087120      0.006757      5.028815
  H      -2.800244      2.562211      6.694554
  H      -1.633880      1.215256      6.655663
  C     -11.224352      1.767978      6.484858
  C     -10.138092      2.544858      7.220587
  O     -10.212023      3.763166      7.463145
  N      -9.073766      1.756903      7.572268
  C      -7.847833      2.152338      8.132157
  C      -6.870541      1.159589      8.246591
  C      -5.610791      1.497469      8.740657
  C      -5.329907      2.826289      9.117842
  F      -4.072581      3.137332      9.509450
  C      -6.284711      3.843522      9.020145
  C      -5.940878      5.290212      9.304472
  O      -5.238536      5.617083     10.238097
  C      -6.467824      6.323297      8.280672
  C      -6.144418      5.831033      6.889992
  C      -7.152200      5.365859      6.028930
  C      -6.790633      4.635053      4.902584
  N      -5.521310      4.403118      4.593206
  C      -4.521894      4.946731      5.344088
  C      -4.806440      5.664588      6.526908
  C      -7.554803      3.486688      8.527701
  C       0.882868     -3.512842      8.017474
  C      -0.054888     -3.448702      6.830660
  O      -0.933601     -2.606011      6.716971
  N       0.177867     -4.428423      5.892164
  C      -0.462290     -4.635158      4.657793
  C       0.108123     -5.556882      3.762400
  C      -0.483538     -5.805893      2.523878
  C      -1.635042     -5.112958      2.168072
  F      -2.210357     -5.386188      0.962860
  C      -2.232631     -4.195183      3.034656
  C      -3.482247     -3.424209      2.734629
  O      -4.270798     -3.192625      3.647625
  C      -3.711735     -2.858746      1.320548
  C      -4.059128     -1.386729      1.440187
  C      -5.401283     -0.935421      1.442760
  C      -5.655975      0.401593      1.795829
  N      -4.676770      1.272953      2.096698
  C      -3.366865      0.867851      2.027043
  C      -3.023911     -0.473902      1.695790
  C      -1.640256     -3.978744      4.291599
  C      -6.092974     -7.222684     12.508711
  C      -6.446450     -7.423478     11.033587
  O      -6.637415     -8.532857     10.521028
  N      -6.535083     -6.243018     10.327429
  C      -6.824799     -6.040850      8.960398
  C      -7.089272     -7.089538      8.050255
  C      -7.353100     -6.790472      6.715591
  C      -7.356881     -5.471041      6.280805
  F      -7.625350     -5.255318      4.965117
  C      -7.105290     -4.399886      7.152762
  C      -7.070046     -2.938394      6.795990
  O      -6.856165     -2.118366      7.669342
  C      -7.288277     -2.522858      5.365345
  C      -7.151401     -1.051266      5.092247
  C      -8.246390     -0.276614      4.682857
  C      -7.996402      1.047317      4.318854
  N      -6.804243      1.641047      4.366982
  C      -5.741810      0.925159      4.827961
  C      -5.901651     -0.441427      5.177145
  C      -6.842543     -4.725194      8.494569
  H     -10.831828      1.352713      5.545807
  H     -11.594029      0.925301      7.078848
  H     -12.053631      2.449612      6.270327
  H      -9.101851      0.783383      7.234562
  H      -7.069232      0.119483      7.912063
  H      -4.838517      0.735420      8.802287
  H      -5.978673      7.278845      8.515375
  H      -7.553152      6.448010      8.403335
  H      -8.203275      5.489564      6.283292
  H      -7.534409      4.167395      4.259137
  H      -4.004845      6.010639      7.179154
  H      -8.324130      4.247882      8.429762
  H       1.930638     -3.371092      7.699276
  H       0.612766     -2.728680      8.724429
  H       0.809094     -4.484191      8.513393
  H       0.958472     -5.046485      6.084627
  H       1.022309     -6.086425      4.040719
  H      -0.061842     -6.533379      1.833586
  H      -2.817781     -3.000136      0.701667
  H      -4.537643     -3.431360      0.862008
  H      -6.232753     -1.621741      1.239008
  H      -6.684104      0.788239      1.871549
  H      -1.979327     -0.811161      1.722180
  H      -2.102722     -3.274839      4.973493
  H      -6.049820     -8.200394     12.997385
  H      -5.112022     -6.725595     12.615387
  H      -6.852458     -6.588697     13.016086
  H      -6.361378     -5.389682     10.864018
  H      -7.080586     -8.118193      8.399205
  H      -7.558464     -7.586117      5.995024
  H      -8.263532     -2.901714      5.053966
  H      -6.559316     -3.073171      4.766835
  H      -9.247990     -0.703872      4.590227
  H      -8.818138      1.671839      3.945737
  H      -5.040388     -1.047674      5.439684
  H      -6.638446     -3.890312      9.173202
  N      -4.396122      4.106648      2.046281
  H      -4.962544      4.343173      1.199696
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.321350236785
  N      -3.342056      4.536926      4.851081
  Mo     -4.000109      3.081882      3.446960
  N      -4.550263      1.536688      4.870046
  C      -3.524426      0.817132      5.623100
  C      -2.408074      1.738515      6.076002
  N      -1.778385      2.378316      4.919761
  C      -1.120178      3.656274      5.198099
  C      -2.144938      4.684326      5.644672
  C      -0.927799      1.477579      4.137767
  C      -1.158584      1.760342      2.655785
  N      -2.574133      1.876150      2.436132
  H      -1.708836      5.693292      5.543271
  H      -2.369642      4.552752      6.716431
  H      -0.646252      3.986335      4.262364
  H      -0.320294      3.559079      5.963454
  H      -0.700355      0.971414      2.035489
  H      -0.674809      2.710267      2.372394
  H      -1.226341      0.445461      4.345580
  H       0.135037      1.582282      4.422356
  H      -3.968214      0.362606      6.524908
  H      -3.104578     -0.023410      5.033088
  H      -2.838803      2.520406      6.716120
  H      -1.671896      1.174228      6.681069
  C     -11.177578      1.863958      6.510325
  C     -10.104217      2.586430      7.246623
  O     -10.181365      3.764800      7.478812
  N      -9.043192      1.792081      7.611291
  C      -7.822486      2.155852      8.172087
  C      -6.832014      1.163666      8.295251
  C      -5.583779      1.480698      8.782264
  C      -5.319110      2.787145      9.148113
  F      -4.081568      3.065628      9.533546
  C      -6.273848      3.801819      9.043189
  C      -5.958028      5.241114      9.319836
  O      -5.253562      5.582222     10.255579
  C      -6.497812      6.268397      8.293808
  C      -6.177398      5.778736      6.900681
  C      -7.184969      5.318347      6.028735
  C      -6.812665      4.597367      4.898260
  N      -5.534518      4.369488      4.602164
  C      -4.542575      4.906550      5.363563
  C      -4.837039      5.616929      6.548297
  C      -7.538715      3.464696      8.555522
  C       0.826258     -3.545454      7.995892
  C      -0.100723     -3.470690      6.803897
  O      -1.007851     -2.646572      6.731171
  N       0.172887     -4.418647      5.819055
  C      -0.448306     -4.611212      4.573717
  C       0.160435     -5.497217      3.646265
  C      -0.411482     -5.738442      2.399689
  C      -1.581649     -5.068578      2.066792
  F      -2.133828     -5.331452      0.850316
  C      -2.216788     -4.184880      2.961212
  C      -3.483440     -3.435253      2.671986
  O      -4.289171     -3.223890      3.578980
  C      -3.695783     -2.847270      1.267919
  C      -4.038656     -1.381494      1.409827
  C      -5.375898     -0.935167      1.405725
  C      -5.636373      0.391038      1.767447
  N      -4.668353      1.254927      2.087111
  C      -3.360419      0.858237      2.029116
  C      -3.015211     -0.474885      1.685708
  C      -1.642994     -3.978968      4.227702
  C      -6.169612     -7.062740     12.576682
  C      -6.452184     -7.312870     11.115783
  O      -6.573968     -8.441546     10.644285
  N      -6.558716     -6.152299     10.374291
  C      -6.811858     -5.987879      9.003046
  C      -7.022935     -7.063273      8.117446
  C      -7.265308     -6.800083      6.772064
  C      -7.296849     -5.489397      6.304992
  F      -7.539621     -5.309447      4.982651
  C      -7.090582     -4.392000      7.154337
  C      -7.079040     -2.937357      6.765339
  O      -6.885808     -2.087748      7.624538
  C      -7.293637     -2.550244      5.317751
  C      -7.166501     -1.078388      5.047773
  C      -8.260962     -0.303690      4.628172
  C      -8.009039      1.025545      4.270981
  N      -6.814587      1.615796      4.334519
  C      -5.756089      0.897606      4.803786
  C      -5.920329     -0.468947      5.147488
  C      -6.851733     -4.681392      8.505986
  H     -10.789470      1.469324      5.574185
  H     -11.535163      1.025852      7.112630
  H     -12.008557      2.551390      6.279823
  H      -9.065345      0.850936      7.287068
  H      -7.022120      0.142565      7.968772
  H      -4.813063      0.716000      8.839742
  H      -6.010791      7.228013      8.530184
  H      -7.586089      6.390059      8.419743
  H      -8.240939      5.439718      6.274035
  H      -7.549524      4.133614      4.239534
  H      -4.038973      5.962930      7.210286
  H      -8.316021      4.226062      8.452542
  H       1.876330     -3.349793      7.680643
  H       0.519322     -2.788805      8.744679
  H       0.782237     -4.549041      8.454578
  H       0.969182     -5.020545      5.987742
  H       1.089899     -6.006895      3.909391
  H       0.040222     -6.439215      1.684730
  H      -2.798738     -2.984737      0.656038
  H      -4.513505     -3.408452      0.788350
  H      -6.199035     -1.616753      1.185954
  H      -6.664704      0.768597      1.834470
  H      -1.975352     -0.806505      1.716974
  H      -2.132353     -3.302535      4.932887
  H      -6.109122     -8.025878     13.094809
  H      -5.225897     -6.518026     12.702019
  H      -6.960463     -6.456937     13.026813
  H      -6.434864     -5.283208     10.883989
  H      -6.995543     -8.084228      8.492137
  H      -7.431933     -7.617047      6.069589
  H      -8.264688     -2.940815      4.994830
  H      -6.556197     -3.105380      4.725964
  H      -9.260401     -0.733684      4.523684
  H      -8.827726      1.651362      3.891151
  H      -5.059708     -1.080973      5.418969
  H      -6.686848     -3.825976      9.165392
  N      -4.386828      4.081854      2.063438
  H      -4.913046      4.307787      1.267898
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.324117794970
  N      -3.358073      4.536381      4.847206
  Mo     -4.006323      3.088730      3.447032
  N      -4.531950      1.547312      4.876431
  C      -3.502853      0.829432      5.624934
  C      -2.388699      1.757008      6.075837
  N      -1.771335      2.400705      4.918125
  C      -1.126377      3.682988      5.192725
  C      -2.163072      4.702236      5.640485
  C      -0.919331      1.507671      4.132424
  C      -1.159389      1.789488      2.646313
  N      -2.574685      1.893997      2.430279
  H      -1.739663      5.718485      5.538005
  H      -2.390040      4.569476      6.713810
  H      -0.662076      4.021601      4.254324
  H      -0.324481      3.593929      5.951215
  H      -0.699590      1.003166      2.024602
  H      -0.685301      2.742245      2.358286
  H      -1.209405      0.470088      4.342088
  H       0.145079      1.618831      4.409986
  H      -3.938153      0.369939      6.529236
  H      -3.087084     -0.006448      5.028126
  H      -2.823849      2.533683      6.718223
  H      -1.649487      1.194113      6.679383
  C     -11.229205      1.766922      6.446397
  C     -10.149284      2.546603      7.204125
  O     -10.259087      3.745590      7.478159
  N      -9.054810      1.780867      7.553564
  C      -7.821826      2.162195      8.136510
  C      -6.828345      1.179163      8.252580
  C      -5.574813      1.485661      8.760935
  C      -5.303866      2.775908      9.149079
  F      -4.040166      3.069014      9.570184
  C      -6.270355      3.780929      9.046888
  C      -5.964345      5.207868      9.336563
  O      -5.264528      5.560208     10.281208
  C      -6.502363      6.226195      8.311622
  C      -6.185366      5.748743      6.917281
  C      -7.193669      5.283428      6.056023
  C      -6.824713      4.564287      4.920040
  N      -5.546040      4.346960      4.610546
  C      -4.554488      4.895251      5.367903
  C      -4.848299      5.599420      6.551782
  C      -7.534054      3.448222      8.546258
  C       1.035475     -3.630885      7.889366
  C       0.057800     -3.497999      6.740314
  O      -0.811296     -2.627248      6.692301
  N       0.247002     -4.452167      5.764735
  C      -0.427234     -4.619203      4.552145
  C       0.124758     -5.523126      3.634147
  C      -0.482846     -5.745071      2.414111
  C      -1.636372     -5.039812      2.097968
  F      -2.227732     -5.283671      0.905212
  C      -2.221501     -4.141361      2.984798
  C      -3.474159     -3.374171      2.694864
  O      -4.264465     -3.140696      3.584578
  C      -3.680099     -2.802002      1.294743
  C      -4.009283     -1.342970      1.426477
  C      -5.334036     -0.911171      1.424107
  C      -5.608754      0.390063      1.775662
  N      -4.660911      1.255540      2.090134
  C      -3.351440      0.873933      2.027749
  C      -2.999040     -0.441221      1.691009
  C      -1.612621     -3.949721      4.227777
  C      -6.290238     -7.030401     12.635875
  C      -6.545631     -7.287938     11.164091
  O      -6.656973     -8.416095     10.695119
  N      -6.635786     -6.131388     10.417566
  C      -6.862732     -5.972356      9.038859
  C      -7.061956     -7.048194      8.145062
  C      -7.284723     -6.787077      6.789588
  C      -7.308146     -5.477761      6.320487
  F      -7.533695     -5.300849      4.984757
  C      -7.107973     -4.379473      7.181828
  C      -7.085480     -2.921241      6.801811
  O      -6.888389     -2.073900      7.695069
  C      -7.287103     -2.536703      5.331902
  C      -7.152100     -1.067000      5.059192
  C      -8.239961     -0.292681      4.631747
  C      -7.987898      1.031521      4.268666
  N      -6.793572      1.619828      4.334278
  C      -5.740769      0.903400      4.811389
  C      -5.908643     -0.462408      5.161834
  C      -6.888865     -4.667134      8.542905
  H     -10.823800      1.398488      5.478032
  H     -11.583133      0.884414      7.027502
  H     -12.075032      2.428447      6.256411
  H      -9.066433      0.827540      7.201787
  H      -7.016609      0.173544      7.912460
  H      -4.794337      0.728263      8.825539
  H      -6.022546      7.185170      8.549726
  H      -7.591324      6.339049      8.445529
  H      -8.248746      5.390633      6.308353
  H      -7.569582      4.095541      4.272358
  H      -4.049166      5.951285      7.206341
  H      -8.300525      4.199008      8.455469
  H       2.064379     -3.499450      7.540776
  H       0.805623     -2.866332      8.632703
  H       0.964143     -4.624747      8.354934
  H       1.027410     -5.090006      5.911952
  H       1.042115     -6.061011      3.881896
  H      -0.073960     -6.458465      1.703999
  H      -2.780090     -2.955947      0.685220
  H      -4.507863     -3.349037      0.826145
  H      -6.141894     -1.594963      1.210149
  H      -6.626880      0.744703      1.838168
  H      -1.965910     -0.759989      1.722005
  H      -2.063065     -3.260621      4.931611
  H      -6.240488     -7.989955     13.159163
  H      -5.343090     -6.489393     12.778748
  H      -7.093506     -6.422969     13.069808
  H      -6.520162     -5.262057     10.930735
  H      -7.043466     -8.068504      8.519223
  H      -7.443088     -7.604541      6.079189
  H      -8.274329     -2.922830      4.998976
  H      -6.533281     -3.102209      4.731191
  H      -9.237248     -0.720585      4.526473
  H      -8.802623      1.655273      3.882002
  H      -5.050135     -1.072992      5.441960
  H      -6.732138     -3.811456      9.210516
  N      -4.419987      4.082609      2.066583
  H      -4.998974      4.285581      1.246400
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.321916829243
  N      -3.344955      4.553323      4.833347
  Mo     -4.001240      3.102710      3.435336
  N      -4.544656      1.560314      4.870124
  C      -3.513881      0.844272      5.623062
  C      -2.396618      1.766288      6.071351
  N      -1.769100      2.401743      4.911695
  C      -1.116122      3.678415      5.180207
  C      -2.146232      4.710001      5.625055
  C      -0.919074      1.497491      4.129456
  C      -1.157708      1.778417      2.640101
  N      -2.575451      1.892187      2.421165
  H      -1.711871      5.723714      5.519541
  H      -2.373257      4.582364      6.702743
  H      -0.645624      4.006535      4.240273
  H      -0.315793      3.586432      5.940835
  H      -0.701320      0.988291      2.021130
  H      -0.677168      2.728500      2.348641
  H      -1.217253      0.459230      4.343159
  H       0.148615      1.601709      4.407835
  H      -3.951030      0.390371      6.529442
  H      -3.096651      0.003071      5.032364
  H      -2.827353      2.548314      6.710529
  H      -1.660620      1.199518      6.679524
  C     -11.147599      1.651396      6.507643
  C     -10.088379      2.472028      7.228310
  O     -10.210129      3.705678      7.470214
  N      -8.997213      1.716428      7.582714
  C      -7.778120      2.145010      8.144777
  C      -6.772080      1.168196      8.274320
  C      -5.514412      1.527315      8.783033
  C      -5.261781      2.862463      9.155768
  F      -3.989526      3.208739      9.582231
  C      -6.248653      3.860791      9.034063
  C      -5.930653      5.305206      9.310613
  O      -5.238153      5.652739     10.241488
  C      -6.475900      6.313946      8.280953
  C      -6.161480      5.813716      6.894181
  C      -7.169878      5.347624      6.036620
  C      -6.805170      4.617230      4.906381
  N      -5.530784      4.384689      4.597612
  C      -4.537990      4.927673      5.351083
  C      -4.827582      5.645813      6.529745
  C      -7.513446      3.482125      8.532743
  C       0.836749     -3.575488      8.009645
  C      -0.101799     -3.476276      6.816729
  O      -0.984836     -2.626556      6.725100
  N       0.138628     -4.432636      5.848189
  C      -0.493967     -4.614475      4.600236
  C       0.095493     -5.509024      3.686057
  C      -0.476244     -5.735198      2.431214
  C      -1.630887     -5.045806      2.079794
  F      -2.187862     -5.293688      0.855988
  C      -2.251303     -4.159156      2.964326
  C      -3.506791     -3.405522      2.655843
  O      -4.318857     -3.198705      3.554106
  C      -3.703992     -2.819447      1.245949
  C      -4.039718     -1.354213      1.390801
  C      -5.371476     -0.908388      1.390171
  C      -5.634329      0.408674      1.757255
  N      -4.668811      1.273822      2.078839
  C      -3.359595      0.875148      2.016358
  C      -3.014986     -0.452202      1.669203
  C      -1.678814     -3.962490      4.237622
  C      -6.245811     -7.135993     12.557023
  C      -6.514528     -7.354369     11.092780
  O      -6.625641     -8.467717     10.605936
  N      -6.616120     -6.183138     10.370330
  C      -6.841294     -6.001875      9.011653
  C      -7.015684     -7.063493      8.131430
  C      -7.224419     -6.788492      6.800548
  C      -7.261502     -5.477285      6.340993
  F      -7.470959     -5.283884      5.029045
  C      -7.093659     -4.392928      7.185857
  C      -7.093757     -2.938311      6.807255
  O      -6.935309     -2.109733      7.674523
  C      -7.282682     -2.539375      5.362227
  C      -7.158581     -1.068712      5.072045
  C      -8.251175     -0.304233      4.639418
  C      -8.004613      1.019972      4.269155
  N      -6.815058      1.619658      4.328799
  C      -5.755030      0.914506      4.808610
  C      -5.917646     -0.452260      5.168223
  C      -6.885277     -4.694113      8.524128
  H     -10.753208      1.249781      5.571863
  H     -11.482822      0.792237      7.097319
  H     -11.986465      2.310195      6.304523
  H      -8.994767      0.731409      7.251416
  H      -6.949961      0.128291      7.947821
  H      -4.719537      0.776327      8.860936
  H      -5.995750      7.274000      8.507264
  H      -7.561443      6.428826      8.410197
  H      -8.221647      5.470268      6.289558
  H      -7.547552      4.152811      4.261825
  H      -4.027426      5.994863      7.180597
  H      -8.295147      4.228525      8.427334
  H       1.879310     -3.422966      7.696583
  H       0.566311     -2.809946      8.739738
  H       0.764408     -4.567244      8.483132
  H       0.925488     -5.054180      6.027056
  H       1.012943     -6.034992      3.960793
  H      -0.037600     -6.441194      1.723923
  H      -2.800750     -2.959137      0.638098
  H      -4.526771     -3.373760      0.761546
  H      -6.193228     -1.590286      1.168506
  H      -6.654838      0.780925      1.827027
  H      -1.974754     -0.783364      1.698167
  H      -2.160065     -3.281149      4.935767
  H      -6.187004     -8.108320     13.057651
  H      -5.305566     -6.596630     12.695938
  H      -7.041032     -6.541494     13.014584
  H      -6.506866     -5.324644     10.887644
  H      -6.983205     -8.086015      8.500302
  H      -7.360861     -7.595309      6.100918
  H      -8.252935     -2.939703      5.035806
  H      -6.534077     -3.084227      4.774288
  H      -9.247771     -0.737783      4.538626
  H      -8.824954      1.636832      3.881780
  H      -5.057943     -1.055582      5.452673
  H      -6.748575     -3.848824      9.182045
  N      -4.401182      4.094803      2.053576
  H      -4.980210      4.307218      1.219344
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.322574971146
  N      -3.326430      4.549597      4.821049
  Mo     -3.989254      3.100036      3.421210
  N      -4.548790      1.567316      4.854806
  C      -3.528464      0.841057      5.611852
  C      -2.403493      1.755077      6.063219
  N      -1.763425      2.384668      4.906853
  C      -1.100919      3.657763      5.175780
  C      -2.127341      4.698395      5.616276
  C      -0.918011      1.472386      4.129593
  C      -1.147693      1.753383      2.640115
  N      -2.565550      1.879890      2.418811
  H      -1.687649      5.708027      5.508900
  H      -2.357324      4.573992      6.693256
  H      -0.626519      3.979321      4.236421
  H      -0.302148      3.561961      5.939160
  H      -0.694882      0.959228      2.024461
  H      -0.659304      2.699259      2.347580
  H      -1.225405      0.439513      4.343852
  H       0.149860      1.567656      4.411717
  H      -3.976224      0.392815      6.517481
  H      -3.118676     -0.006619      5.024484
  H      -2.829091      2.543521      6.698458
  H      -1.676216      1.182139      6.675333
  C     -11.156761      1.762869      6.524482
  C     -10.076537      2.515568      7.243821
  O     -10.152375      3.708574      7.464136
  N      -9.009221      1.738413      7.607708
  C      -7.785641      2.143562      8.162139
  C      -6.774162      1.166412      8.297227
  C      -5.513364      1.527541      8.789483
  C      -5.266413      2.866229      9.146399
  F      -4.005799      3.201489      9.544969
  C      -6.254039      3.867287      9.023465
  C      -5.944811      5.321477      9.288382
  O      -5.244667      5.684009     10.231305
  C      -6.481131      6.332514      8.249265
  C      -6.151665      5.829106      6.863839
  C      -7.155206      5.365085      5.999223
  C      -6.787490      4.633086      4.875760
  N      -5.516267      4.394367      4.576392
  C      -4.522132      4.932348      5.333022
  C      -4.812322      5.656825      6.510144
  C      -7.524061      3.485616      8.532322
  C       0.665698     -3.493931      8.113104
  C      -0.232538     -3.440628      6.891325
  O      -1.126790     -2.618359      6.757035
  N       0.055085     -4.403058      5.945350
  C      -0.539857     -4.608822      4.682210
  C       0.082101     -5.504168      3.788862
  C      -0.460729     -5.748452      2.521244
  C      -1.615316     -5.076520      2.136359
  F      -2.141633     -5.342725      0.902290
  C      -2.265401     -4.188194      3.000942
  C      -3.522526     -3.441574      2.670439
  O      -4.348957     -3.241403      3.563989
  C      -3.712696     -2.854484      1.257062
  C      -4.054856     -1.383932      1.391538
  C      -5.395405     -0.925256      1.382324
  C      -5.645672      0.410930      1.746125
  N      -4.662850      1.274682      2.069720
  C      -3.356179      0.863124      2.012217
  C      -3.017170     -0.478349      1.671577
  C      -1.721395     -3.976031      4.285699
  C      -5.993955     -7.254607     12.514056
  C      -6.359318     -7.441065     11.025764
  O      -6.546034     -8.548059     10.491809
  N      -6.465170     -6.251969     10.331412
  C      -6.773422     -6.040818      8.957618
  C      -7.041334     -7.087151      8.032014
  C      -7.327204     -6.783241      6.690051
  C      -7.349462     -5.461056      6.262903
  F      -7.641417     -5.238761      4.938620
  C      -7.094177     -4.391703      7.150589
  C      -7.077849     -2.930533      6.796924
  O      -6.870547     -2.107776      7.678645
  C      -7.308251     -2.517679      5.354205
  C      -7.174584     -1.045638      5.076424
  C      -8.266177     -0.271645      4.662465
  C      -8.014563      1.049225      4.287042
  N      -6.821978      1.640903      4.329424
  C      -5.762365      0.927842      4.798451
  C      -5.926264     -0.436452      5.157758
  C      -6.809063     -4.721125      8.500495
  H     -10.774694      1.352437      5.588964
  H     -11.507852      0.937415      7.138732
  H     -11.991264      2.439525      6.293488
  H      -9.028068      0.776264      7.290114
  H      -6.953756      0.124895      7.981804
  H      -4.710299      0.780385      8.865802
  H      -6.000973      7.292994      8.475051
  H      -7.566991      6.453049      8.370553
  H      -8.207788      5.491519      6.245605
  H      -7.526174      4.170945      4.225904
  H      -4.014866      6.004539      7.164595
  H      -8.321938      4.234278      8.417096
  H       1.720730     -3.322149      7.831440
  H       0.352841     -2.721905      8.819378
  H       0.599162     -4.473930      8.599017
  H       0.844304     -5.004387      6.155446
  H       0.999096     -6.015968      4.089668
  H       0.002231     -6.455162      1.831935
  H      -2.804434     -2.989499      0.657793
  H      -4.529062     -3.416154      0.769741
  H      -6.229275     -1.604392      1.158604
  H      -6.672129      0.802507      1.809472
  H      -1.974206     -0.820608      1.707134
  H      -2.225532     -3.294753      4.965401
  H      -5.936206     -8.238826     12.992234
  H      -5.012667     -6.751031     12.623392
  H      -6.762463     -6.628247     13.040785
  H      -6.292208     -5.400289     10.882688
  H      -7.019623     -8.118500      8.374621
  H      -7.536511     -7.577697      5.957648
  H      -8.293341     -2.898704      5.044369
  H      -6.578123     -3.071870      4.744008
  H      -9.266215     -0.698328      4.574196
  H      -8.834544      1.671659      3.908613
  H      -5.067962     -1.041466      5.429685
  H      -6.603286     -3.887046      9.190349
  N      -4.375418      4.097802      2.033796
  H      -4.946154      4.315572      1.201620
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.324344042810
  N      -3.357144      4.532262      4.838658
  Mo     -4.013810      3.080338      3.437252
  N      -4.538095      1.542344      4.869434
  C      -3.507025      0.828571      5.617985
  C      -2.391960      1.755378      6.065041
  N      -1.771357      2.394635      4.907024
  C      -1.125258      3.680845      5.174220
  C      -2.158675      4.700679      5.623693
  C      -0.926477      1.498596      4.118351
  C      -1.170345      1.776040      2.637296
  N      -2.583812      1.882609      2.423585
  H      -1.737430      5.715253      5.516744
  H      -2.378233      4.570604      6.696404
  H      -0.665808      4.014689      4.232995
  H      -0.317975      3.597376      5.931456
  H      -0.712415      0.988529      2.015691
  H      -0.695974      2.726413      2.348182
  H      -1.217044      0.465838      4.329853
  H       0.136483      1.607522      4.389509
  H      -3.941074      0.372595      6.522155
  H      -3.090717     -0.008858      5.023592
  H      -2.822710      2.535873      6.706308
  H      -1.655421      1.192136      6.668793
  C     -11.127812      1.698340      6.534281
  C     -10.060950      2.492482      7.285599
  O     -10.182432      3.680910      7.535647
  N      -8.956989      1.741067      7.641741
  C      -7.737326      2.143416      8.201474
  C      -6.740477      1.176835      8.313943
  C      -5.502644      1.507325      8.792418
  C      -5.251205      2.803244      9.156871
  F      -4.017406      3.098352      9.536389
  C      -6.213385      3.794907      9.061559
  C      -5.926390      5.235631      9.329456
  O      -5.224335      5.607823     10.266074
  C      -6.493456      6.243563      8.302586
  C      -6.181759      5.755629      6.908863
  C      -7.193376      5.279313      6.052316
  C      -6.827292      4.557602      4.919350
  N      -5.550497      4.341995      4.608475
  C      -4.554046      4.894895      5.359960
  C      -4.842744      5.608952      6.541265
  C      -7.467180      3.440736      8.587003
  C       0.852977     -3.533157      7.958474
  C      -0.086411     -3.448552      6.779044
  O      -0.987436     -2.615921      6.703484
  N       0.173505     -4.396475      5.807502
  C      -0.454936     -4.585377      4.574117
  C       0.152115     -5.470062      3.660854
  C      -0.415599     -5.705452      2.421971
  C      -1.581433     -5.032803      2.082229
  F      -2.130241     -5.289518      0.871806
  C      -2.219204     -4.153968      2.964485
  C      -3.486698     -3.413108      2.661401
  O      -4.303597     -3.212265      3.548979
  C      -3.685938     -2.827852      1.262469
  C      -4.027753     -1.367706      1.404194
  C      -5.362104     -0.930514      1.406332
  C      -5.632535      0.383337      1.769538
  N      -4.674029      1.249054      2.086363
  C      -3.362710      0.861934      2.020162
  C      -3.011281     -0.461621      1.675140
  C      -1.649413     -3.951996      4.224705
  C      -6.319179     -7.027952     12.597026
  C      -6.571506     -7.290395     11.130450
  O      -6.685763     -8.423843     10.658619
  N      -6.657725     -6.134017     10.387136
  C      -6.878073     -5.974753      9.010031
  C      -7.069582     -7.053858      8.113184
  C      -7.279800     -6.792502      6.761695
  C      -7.301122     -5.482117      6.298262
  F      -7.515680     -5.305519      4.968361
  C      -7.113961     -4.380755      7.159748
  C      -7.098800     -2.923722      6.776340
  O      -6.929680     -2.066473      7.654058
  C      -7.282437     -2.544717      5.317909
  C      -7.149080     -1.076269      5.044266
  C      -8.238939     -0.305821      4.607111
  C      -7.987204      1.019877      4.245248
  N      -6.794211      1.610581      4.318174
  C      -5.741054      0.897152      4.803495
  C      -5.905556     -0.466793      5.155376
  C      -6.905163     -4.668451      8.517755
  H     -10.707890      1.315649      5.574132
  H     -11.465457      0.824802      7.124820
  H     -11.998290      2.350159      6.322978
  H      -8.954033      0.789503      7.307093
  H      -6.921041      0.162465      7.988788
  H      -4.720907      0.762434      8.850583
  H      -6.022254      7.213573      8.526629
  H      -7.583700      6.344877      8.445513
  H      -8.248240      5.384092      6.308836
  H      -7.571910      4.082603      4.273112
  H      -4.040924      5.967660      7.191781
  H      -8.245036      4.182054      8.493372
  H       1.893257     -3.357874      7.641366
  H       0.562872     -2.772284      8.693496
  H       0.807424     -4.526721      8.425161
  H       0.969539     -5.002317      5.976359
  H       1.079044     -5.980928      3.928444
  H       0.035491     -6.404378      1.716515
  H      -2.783071     -2.966206      0.658080
  H      -4.501718     -3.381257      0.781909
  H      -6.177708     -1.613368      1.189477
  H      -6.659139      0.748815      1.839474
  H      -1.973038     -0.784714      1.702488
  H      -2.140463     -3.279883      4.922756
  H      -6.273413     -7.985810     13.119395
  H      -5.374370     -6.485072     12.741822
  H      -7.118579     -6.416535     13.025886
  H      -6.543372     -5.261618     10.900939
  H      -7.051711     -8.074632      8.483629
  H      -7.430426     -7.611966      6.051672
  H      -8.254076     -2.932478      4.977720
  H      -6.532100     -3.106141      4.734973
  H      -9.235923     -0.737738      4.496129
  H      -8.801955      1.642390      3.853211
  H      -5.047380     -1.074437      5.443074
  H      -6.756941     -3.810689      9.184618
  N      -4.434758      4.076101      2.048372
  H      -5.009486      4.278132      1.239385
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.322978839591
  N      -3.352865      4.521227      4.859370
  Mo     -3.998603      3.082444      3.447966
  N      -4.552103      1.547817      4.873196
  C      -3.530476      0.824590      5.633455
  C      -2.411180      1.738559      6.096690
  N      -1.768541      2.375382      4.946191
  C      -1.121459      3.650447      5.222656
  C      -2.158654      4.676485      5.661520
  C      -0.918083      1.473527      4.165390
  C      -1.147045      1.761375      2.672580
  N      -2.563341      1.879011      2.442105
  H      -1.724730      5.691005      5.561066
  H      -2.395150      4.544337      6.735348
  H      -0.645127      3.983386      4.286608
  H      -0.325906      3.557259      5.987233
  H      -0.688144      0.971111      2.054083
  H      -0.660262      2.711413      2.387573
  H      -1.222297      0.436012      4.376747
  H       0.149908      1.572568      4.450369
  H      -3.978014      0.368664      6.534106
  H      -3.112757     -0.014568      5.042391
  H      -2.846495      2.519254      6.734328
  H      -1.684178      1.166143      6.710410
  C     -11.113698      1.578969      6.487968
  C     -10.078809      2.420209      7.201595
  O     -10.239696      3.645529      7.439918
  N      -8.964954      1.695560      7.562858
  C      -7.749893      2.142179      8.137366
  C      -6.727483      1.184855      8.276366
  C      -5.480135      1.546822      8.797966
  C      -5.246047      2.861982      9.174358
  F      -3.978853      3.209190      9.620025
  C      -6.243435      3.841461      9.042521
  C      -5.945727      5.273995      9.325288
  O      -5.265445      5.618861     10.249689
  C      -6.490763      6.271549      8.295691
  C      -6.174419      5.777094      6.907571
  C      -7.183342      5.316058      6.045336
  C      -6.813529      4.588083      4.912268
  N      -5.533821      4.355606      4.610622
  C      -4.546087      4.895257      5.371005
  C      -4.841444      5.610754      6.547818
  C      -7.501509      3.459089      8.528931
  C       0.844962     -3.628720      7.984535
  C      -0.109068     -3.497367      6.806244
  O      -0.998038     -2.639822      6.755917
  N       0.127958     -4.433632      5.807957
  C      -0.509335     -4.596709      4.565944
  C       0.091353     -5.471203      3.636857
  C      -0.472854     -5.683972      2.386747
  C      -1.633667     -5.000650      2.052770
  F      -2.182629     -5.232926      0.828513
  C      -2.268439     -4.135435      2.950076
  C      -3.530717     -3.396143      2.640539
  O      -4.356197     -3.198637      3.516451
  C      -3.698908     -2.800618      1.238011
  C      -4.016667     -1.338065      1.388601
  C      -5.336356     -0.893723      1.376471
  C      -5.604005      0.405089      1.743347
  N      -4.653141      1.261163      2.079479
  C      -3.345293      0.866386      2.027262
  C      -3.001302     -0.448575      1.679887
  C      -1.702636     -3.950724      4.221275
  C      -6.191670     -6.991344     12.618537
  C      -6.470690     -7.256106     11.151095
  O      -6.560129     -8.380685     10.701490
  N      -6.600449     -6.107456     10.392811
  C      -6.846244     -5.955912      9.018253
  C      -7.025509     -7.032263      8.141958
  C      -7.259896     -6.778373      6.791199
  C      -7.313705     -5.473659      6.310712
  F      -7.548515     -5.303867      4.980137
  C      -7.136958     -4.374353      7.155403
  C      -7.144230     -2.919295      6.768925
  O      -6.986859     -2.075900      7.655578
  C      -7.326419     -2.528858      5.307180
  C      -7.190088     -1.058133      5.033405
  C      -8.271588     -0.280820      4.594296
  C      -8.011228      1.043013      4.234277
  N      -6.813452      1.627618      4.309529
  C      -5.765602      0.909570      4.797239
  C      -5.945981     -0.456756      5.147914
  C      -6.906860     -4.655487      8.510967
  H     -10.715203      1.198408      5.553320
  H     -11.428647      0.703412      7.078730
  H     -11.954663      2.217997      6.288836
  H      -8.938262      0.719820      7.237626
  H      -6.893606      0.155900      7.948396
  H      -4.673941      0.813079      8.886267
  H      -6.019672      7.231373      8.530408
  H      -7.576298      6.382100      8.422090
  H      -8.237215      5.436207      6.294133
  H      -7.554471      4.127895      4.261155
  H      -4.043774      5.958410      7.203345
  H      -8.287728      4.190636      8.417426
  H       1.880975     -3.465053      7.661751
  H       0.581098     -2.878160      8.743116
  H       0.780511     -4.640182      8.435076
  H       0.920930     -5.056320      5.963157
  H       1.014714     -5.991434      3.899974
  H      -0.024961     -6.374452      1.666205
  H      -2.784264     -2.945067      0.647464
  H      -4.520999     -3.338177      0.736312
  H      -6.148135     -1.569748      1.141833
  H      -6.617132      0.767581      1.798323
  H      -1.968965     -0.776027      1.718174
  H      -2.192799     -3.285479      4.931407
  H      -6.109797     -7.947273     13.149646
  H      -5.247152     -6.435606     12.735814
  H      -6.999296     -6.403417     13.068344
  H      -6.497756     -5.240277     10.894139
  H      -6.980353     -8.048798      8.527064
  H      -7.403246     -7.596373      6.092437
  H      -8.305624     -2.921231      4.970539
  H      -6.571750     -3.083918      4.710191
  H      -9.270552     -0.705777      4.483262
  H      -8.822670      1.669717      3.845956
  H      -5.093936     -1.071792      5.440514
  H      -6.764576     -3.799628      9.167796
  N      -4.382628      4.080199      2.073399
  H      -4.945399      4.273432      1.273016
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.323280161466
  N      -3.348789      4.552346      4.821661
  Mo     -4.004813      3.101005      3.417299
  N      -4.551158      1.562827      4.857019
  C      -3.521952      0.848505      5.611438
  C      -2.404198      1.769100      6.059842
  N      -1.769451      2.401283      4.903880
  C      -1.119185      3.683179      5.167070
  C      -2.150012      4.714498      5.609883
  C      -0.923077      1.495241      4.122279
  C      -1.158746      1.771509      2.635442
  N      -2.573840      1.887382      2.413961
  H      -1.719567      5.728163      5.502545
  H      -2.373853      4.589395      6.687359
  H      -0.652568      4.008016      4.225589
  H      -0.316155      3.600653      5.928044
  H      -0.702807      0.979816      2.019417
  H      -0.677654      2.718638      2.342724
  H      -1.222836      0.459787      4.334994
  H       0.143107      1.596600      4.398791
  H      -3.961208      0.396788      6.517624
  H      -3.105400      0.005374      5.023184
  H      -2.831356      2.554654      6.696208
  H      -1.674991      1.199714      6.671414
  C     -11.081458      1.658887      6.561836
  C     -10.007978      2.433612      7.293744
  O     -10.106535      3.634501      7.536277
  N      -8.925565      1.679152      7.640620
  C      -7.706548      2.110023      8.193375
  C      -6.670768      1.151293      8.327885
  C      -5.409288      1.542397      8.824044
  C      -5.186710      2.888811      9.180901
  F      -3.919364      3.267765      9.580983
  C      -6.202608      3.866792      9.054421
  C      -5.926253      5.332668      9.309335
  O      -5.233235      5.732124     10.258813
  C      -6.495373      6.320699      8.260245
  C      -6.173747      5.813992      6.875175
  C      -7.179664      5.334791      6.020104
  C      -6.812967      4.604976      4.892296
  N      -5.538541      4.377345      4.584928
  C      -4.545362      4.927315      5.336159
  C      -4.836249      5.654430      6.510725
  C      -7.467992      3.455595      8.563902
  C       0.689030     -3.504473      8.058181
  C      -0.220604     -3.438910      6.846782
  O      -1.111089     -2.606332      6.714306
  N       0.052435     -4.401510      5.908997
  C      -0.550976     -4.600526      4.654667
  C       0.060892     -5.498219      3.772162
  C      -0.484050     -5.734564      2.511865
  C      -1.632886     -5.052205      2.123500
  F      -2.162329     -5.310872      0.896157
  C      -2.274749     -4.163184      2.976564
  C      -3.525335     -3.413971      2.636493
  O      -4.349536     -3.208898      3.511625
  C      -3.706255     -2.827004      1.229832
  C      -4.039103     -1.359277      1.376804
  C      -5.372781     -0.910249      1.376358
  C      -5.633143      0.409347      1.745340
  N      -4.664164      1.272866      2.068861
  C      -3.356564      0.871038      2.006428
  C      -3.011499     -0.457707      1.658380
  C      -1.730140     -3.957811      4.255724
  C      -6.215969     -7.174744     12.515268
  C      -6.488615     -7.382330     11.044336
  O      -6.610771     -8.494083     10.536987
  N      -6.588289     -6.204275     10.337610
  C      -6.821209     -6.016147      8.977033
  C      -7.002656     -7.075804      8.084177
  C      -7.220476     -6.796791      6.751592
  C      -7.260238     -5.482177      6.303455
  F      -7.482347     -5.284082      4.989439
  C      -7.088161     -4.399611      7.160308
  C      -7.098555     -2.944396      6.788093
  O      -6.964485     -2.114804      7.658654
  C      -7.277777     -2.542890      5.343268
  C      -7.159960     -1.070237      5.057254
  C      -8.252355     -0.311006      4.616017
  C      -8.006431      1.013338      4.241798
  N      -6.819241      1.616441      4.303688
  C      -5.759768      0.916224      4.793407
  C      -5.920830     -0.448169      5.159555
  C      -6.869634     -4.705138      8.500586
  H     -10.690599      1.275466      5.608697
  H     -11.426483      0.805297      7.165019
  H     -11.918557      2.318363      6.350762
  H      -8.929745      0.715662      7.314605
  H      -6.832848      0.106009      8.012000
  H      -4.594187      0.809843      8.896242
  H      -6.033075      7.298199      8.470489
  H      -7.586381      6.416467      8.390696
  H      -8.232572      5.449401      6.275709
  H      -7.552397      4.133773      4.246675
  H      -4.036011      6.013570      7.158456
  H      -8.274695      4.187108      8.449657
  H       1.738025     -3.348847      7.773590
  H       0.391121     -2.732230      8.758019
  H       0.618457     -4.478853      8.547612
  H       0.840232     -5.010599      6.117934
  H       0.974048     -6.018195      4.075627
  H      -0.028652     -6.443663      1.829605
  H      -2.797864     -2.971668      0.630410
  H      -4.528377     -3.374688      0.738968
  H      -6.197423     -1.590144      1.151693
  H      -6.655445      0.786494      1.812644
  H      -1.970313     -0.790792      1.689694
  H      -2.229476     -3.275465      4.929698
  H      -6.161020     -8.153732     13.001917
  H      -5.271835     -6.645730     12.664528
  H      -7.009673     -6.573748     12.981041
  H      -6.472636     -5.347782     10.868983
  H      -6.968766     -8.100854      8.445517
  H      -7.363871     -7.602133      6.040871
  H      -8.243220     -2.944843      5.009780
  H      -6.524985     -3.082762      4.759008
  H      -9.247357     -0.748606      4.511958
  H      -8.826809      1.627007      3.847411
  H      -5.061826     -1.047409      5.453300
  H      -6.729219     -3.861359      9.169571
  N      -4.413515      4.097062      2.027905
  H      -5.017611      4.305059      1.179700
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.324803533701
  N      -3.330320      4.525467      4.820930
  Mo     -4.000755      3.085252      3.417754
  N      -4.540998      1.556531      4.849078
  C      -3.518411      0.830949      5.598924
  C      -2.391776      1.744659      6.048264
  N      -1.757276      2.376945      4.893606
  C      -1.101445      3.655501      5.158211
  C      -2.129207      4.685438      5.606662
  C      -0.922180      1.470913      4.105401
  C      -1.163849      1.755047      2.623339
  N      -2.579345      1.878222      2.408019
  H      -1.700251      5.697682      5.496181
  H      -2.351076      4.557918      6.681339
  H      -0.639818      3.984088      4.215976
  H      -0.294989      3.565548      5.913290
  H      -0.713130      0.964272      2.001827
  H      -0.678170      2.702605      2.334584
  H      -1.225035      0.439626      4.319085
  H       0.145393      1.567251      4.375500
  H      -3.960447      0.379808      6.503828
  H      -3.112554     -0.011560      5.004586
  H      -2.815474      2.530338      6.687580
  H      -1.664423      1.170666      6.655382
  C     -11.077076      1.617165      6.565736
  C     -10.012647      2.438705      7.291199
  O     -10.138636      3.635861      7.519653
  N      -8.899652      1.697873      7.657429
  C      -7.683062      2.128001      8.206347
  C      -6.674004      1.168753      8.327274
  C      -5.433580      1.527125      8.800475
  C      -5.198894      2.851084      9.153219
  F      -3.961283      3.174035      9.532770
  C      -6.177572      3.837609      9.047247
  C      -5.892476      5.287343      9.303704
  O      -5.185631      5.663293     10.234142
  C      -6.456064      6.290970      8.274311
  C      -6.141215      5.792247      6.885052
  C      -7.152433      5.323269      6.030902
  C      -6.793138      4.593807      4.903418
  N      -5.523483      4.361316      4.592694
  C      -4.522203      4.904048      5.341932
  C      -4.802954      5.628815      6.519441
  C      -7.431643      3.455102      8.577287
  C       0.522631     -3.420595      8.128951
  C      -0.342653     -3.389935      6.886775
  O      -1.260499     -2.599711      6.743292
  N       0.002486     -4.333667      5.934488
  C      -0.555805     -4.547366      4.658117
  C       0.118830     -5.409281      3.759649
  C      -0.386836     -5.656223      2.478009
  C      -1.556949     -5.019110      2.085356
  F      -2.042589     -5.285942      0.836067
  C      -2.260025     -4.166010      2.955782
  C      -3.537589     -3.455633      2.616009
  O      -4.392575     -3.294243      3.499166
  C      -3.712675     -2.849083      1.208601
  C      -4.060072     -1.383279      1.359564
  C      -5.402967     -0.928578      1.357147
  C      -5.658512      0.403674      1.734290
  N      -4.678051      1.265621      2.063728
  C      -3.367603      0.861223      1.999199
  C      -3.026264     -0.477626      1.646642
  C      -1.750858     -3.953364      4.254089
  C      -6.157710     -7.177102     12.547965
  C      -6.454248     -7.384825     11.064855
  O      -6.593958     -8.503339     10.539463
  N      -6.555671     -6.201678     10.360401
  C      -6.815137     -6.005364      8.983830
  C      -7.033516     -7.065423      8.061802
  C      -7.280483     -6.776262      6.714399
  C      -7.313036     -5.457415      6.277706
  F      -7.563766     -5.250465      4.950009
  C      -7.101978     -4.374999      7.161921
  C      -7.098258     -2.916814      6.795347
  O      -6.922176     -2.075697      7.673664
  C      -7.299054     -2.528059      5.340465
  C      -7.158918     -1.059147      5.059135
  C      -8.246396     -0.288245      4.627192
  C      -7.994537      1.032420      4.254237
  N      -6.803218      1.623698      4.310926
  C      -5.749320      0.912954      4.792471
  C      -5.912559     -0.449334      5.154838
  C      -6.855202     -4.688639      8.517739
  H     -10.659944      1.207391      5.617024
  H     -11.394497      0.762844      7.168422
  H     -11.968790      2.261264      6.343181
  H      -8.888746      0.729310      7.337538
  H      -6.849946      0.142451      8.014681
  H      -4.632192      0.794611      8.870435
  H      -5.983712      7.257660      8.493022
  H      -7.542978      6.398917      8.415990
  H      -8.204344      5.439664      6.286339
  H      -7.540865      4.128115      4.261322
  H      -4.000162      5.982006      7.166448
  H      -8.225792      4.190348      8.474696
  H       1.580637     -3.204880      7.870608
  H       0.161246     -2.662767      8.838258
  H       0.479545     -4.409697      8.604760
  H       0.806421     -4.908061      6.150626
  H       1.047580     -5.891831      4.067017
  H       0.117193     -6.336697      1.784159
  H      -2.798116     -2.970852      0.620318
  H      -4.518673     -3.404389      0.704712
  H      -6.233303     -1.605827      1.128710
  H      -6.688861      0.791281      1.803090
  H      -1.983974     -0.815353      1.675950
  H      -2.293759     -3.301383      4.938436
  H      -6.103454     -8.154431     13.036992
  H      -5.201182     -6.649649     12.688684
  H      -6.950804     -6.568760     13.027316
  H      -6.421024     -5.341000     10.905847
  H      -7.006647     -8.094064      8.410845
  H      -7.451628     -7.580542      5.985743
  H      -8.282201     -2.907537      5.013885
  H      -6.561402     -3.093411      4.745532
  H      -9.244004     -0.717369      4.528737
  H      -8.809951      1.653707      3.866271
  H      -5.055732     -1.051631      5.440587
  H      -6.687740     -3.844471      9.203032
  N      -4.403593      4.086975      2.034022
  H      -4.986600      4.290511      1.220875
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.325752689382
  N      -3.368061      4.521005      4.847816
  Mo     -4.014670      3.079587      3.431731
  N      -4.557285      1.544898      4.867149
  C      -3.533449      0.827837      5.626134
  C      -2.417092      1.746042      6.085876
  N      -1.777125      2.379930      4.933991
  C      -1.135505      3.666093      5.201021
  C      -2.173064      4.687980      5.640683
  C      -0.929449      1.479815      4.150782
  C      -1.158243      1.761539      2.663581
  N      -2.571133      1.875982      2.432931
  H      -1.747233      5.702638      5.537882
  H      -2.402563      4.557952      6.713781
  H      -0.667965      3.997077      4.259808
  H      -0.332768      3.586505      5.964944
  H      -0.697152      0.970153      2.046056
  H      -0.672953      2.709891      2.378091
  H      -1.229858      0.446356      4.360987
  H       0.135400      1.579986      4.431834
  H      -3.977351      0.372925      6.527600
  H      -3.113470     -0.011035      5.034656
  H      -2.850697      2.529764      6.723475
  H      -1.690880      1.176152      6.700284
  C     -11.024460      1.596578      6.579896
  C      -9.989177      2.410006      7.282829
  O     -10.133897      3.597692      7.535094
  N      -8.880761      1.689205      7.614724
  C      -7.673120      2.128640      8.173813
  C      -6.648466      1.184179      8.308698
  C      -5.412485      1.546527      8.817402
  C      -5.190593      2.850645      9.183146
  F      -3.947134      3.179246      9.606765
  C      -6.183403      3.820903      9.057339
  C      -5.922476      5.262727      9.325140
  O      -5.239501      5.638500     10.253013
  C      -6.502632      6.248955      8.292272
  C      -6.198009      5.754934      6.900511
  C      -7.208268      5.279030      6.042296
  C      -6.836646      4.555922      4.908361
  N      -5.556420      4.336853      4.603645
  C      -4.565737      4.889104      5.359511
  C      -4.860868      5.606575      6.535872
  C      -7.433983      3.434518      8.556338
  C       0.771591     -3.562240      7.984511
  C      -0.167768     -3.453544      6.803359
  O      -1.067417     -2.611355      6.736453
  N       0.095642     -4.391431      5.823282
  C      -0.521370     -4.569633      4.584259
  C       0.102981     -5.445483      3.679916
  C      -0.441260     -5.672337      2.433611
  C      -1.602940     -5.000560      2.076873
  F      -2.129149     -5.248137      0.857404
  C      -2.260479     -4.133055      2.949220
  C      -3.526962     -3.402729      2.619742
  O      -4.370112     -3.215224      3.481206
  C      -3.687634     -2.806667      1.223836
  C      -4.016099     -1.348690      1.375140
  C      -5.343077     -0.909296      1.368648
  C      -5.613995      0.393760      1.739178
  N      -4.661253      1.252065      2.073531
  C      -3.351578      0.863192      2.017712
  C      -3.002904     -0.453100      1.664886
  C      -1.714866     -3.938417      4.218690
  C      -6.285437     -6.986708     12.613000
  C      -6.531092     -7.264570     11.144346
  O      -6.607959     -8.402449     10.688203
  N      -6.650808     -6.115222     10.385362
  C      -6.871077     -5.964144      9.002722
  C      -7.029491     -7.047804      8.108619
  C      -7.238864     -6.791843      6.751129
  C      -7.289187     -5.482236      6.279975
  F      -7.499087     -5.311003      4.945373
  C      -7.134052     -4.376120      7.139848
  C      -7.146076     -2.917327      6.753958
  O      -7.015209     -2.055745      7.641292
  C      -7.304836     -2.538943      5.289516
  C      -7.174145     -1.069708      5.019696
  C      -8.259826     -0.300146      4.570764
  C      -8.005356      1.026234      4.213154
  N      -6.810992      1.615258      4.295475
  C      -5.761316      0.902706      4.791044
  C      -5.933475     -0.460815      5.145493
  C      -6.928577     -4.658572      8.502661
  H     -10.638423      1.248356      5.635507
  H     -11.326116      0.706486      7.165461
  H     -11.873553      2.232587      6.401333
  H      -8.855916      0.734364      7.288951
  H      -6.807244      0.160172      7.986973
  H      -4.608504      0.815636      8.901796
  H      -6.042710      7.223499      8.509156
  H      -7.590349      6.340679      8.441100
  H      -8.263814      5.383720      6.295684
  H      -7.576327      4.083989      4.256642
  H      -4.061314      5.966764      7.187898
  H      -8.229957      4.157207      8.445635
  H       1.807848     -3.393962      7.675008
  H       0.486854     -2.807252      8.724601
  H       0.721692     -4.562641      8.442711
  H       0.892467     -5.001216      5.992908
  H       1.027022     -5.955551      3.961672
  H       0.024122     -6.364475      1.734584
  H      -2.771670     -2.948565      0.637451
  H      -4.500294     -3.344193      0.721889
  H      -6.154725     -1.586090      1.136325
  H      -6.634474      0.754428      1.798658
  H      -1.968984     -0.776251      1.700982
  H      -2.222572     -3.275802      4.911098
  H      -6.213647     -7.939230     13.147686
  H      -5.350097     -6.420198     12.750906
  H      -7.102401     -6.394508     13.038952
  H      -6.562835     -5.240024     10.892004
  H      -6.987312     -8.067466      8.485528
  H      -7.364118     -7.614628      6.043739
  H      -8.269577     -2.931354      4.933065
  H      -6.543688     -3.098124      4.712978
  H      -9.255791     -0.732318      4.452544
  H      -8.818974      1.649115      3.819666
  H      -5.079308     -1.070802      5.447520
  H      -6.805364     -3.797535      9.167298
  N      -4.431274      4.074504      2.043925
  H      -5.015450      4.262088      1.240294
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.324937670292
  N      -3.348392      4.520463      4.866599
  Mo     -3.994217      3.093229      3.438393
  N      -4.554737      1.547642      4.857056
  C      -3.532260      0.825120      5.615320
  C      -2.415170      1.734557      6.087118
  N      -1.764178      2.373368      4.945865
  C      -1.117621      3.648348      5.222674
  C      -2.152726      4.674021      5.664755
  C      -0.915966      1.472295      4.163095
  C      -1.140203      1.765626      2.672600
  N      -2.554904      1.888083      2.437424
  H      -1.718253      5.688651      5.569685
  H      -2.385783      4.539205      6.739388
  H      -0.642632      3.980197      4.287683
  H      -0.320697      3.559473      5.986742
  H      -0.682214      0.979038      2.052549
  H      -0.651522      2.714024      2.393840
  H      -1.223673      0.433792      4.367436
  H       0.151595      1.566371      4.450114
  H      -3.980822      0.364260      6.511420
  H      -3.111428     -0.010869      5.022530
  H      -2.846119      2.513803      6.726217
  H      -1.694685      1.156243      6.701656
  C     -11.059736      1.479667      6.498843
  C     -10.013599      2.320527      7.260340
  O     -10.190088      3.541526      7.473987
  N      -8.876967      1.609731      7.643816
  C      -7.662854      2.081577      8.209919
  C      -6.609482      1.144823      8.344808
  C      -5.361691      1.555011      8.836700
  C      -5.160168      2.892441      9.195768
  F      -3.898732      3.295346      9.591554
  C      -6.188181      3.846816      9.073377
  C      -5.920818      5.299209      9.336157
  O      -5.240991      5.679510     10.267788
  C      -6.492854      6.280783      8.298830
  C      -6.175131      5.779081      6.912559
  C      -7.181928      5.308416      6.053934
  C      -6.811261      4.585188      4.919576
  N      -5.531860      4.356578      4.616244
  C      -4.544203      4.896656      5.375395
  C      -4.840791      5.616214      6.550657
  C      -7.444913      3.421292      8.581371
  C       0.629776     -3.579465      8.052353
  C      -0.285569     -3.469505      6.840040
  O      -1.182185     -2.622660      6.746127
  N      -0.005684     -4.408336      5.861304
  C      -0.600168     -4.581170      4.595990
  C       0.034217     -5.450839      3.690544
  C      -0.489495     -5.663988      2.418568
  C      -1.642272     -4.987081      2.039590
  F      -2.150938     -5.219543      0.795154
  C      -2.308718     -4.128427      2.913135
  C      -3.562533     -3.393536      2.568217
  O      -4.408115     -3.208958      3.423248
  C      -3.704096     -2.784317      1.167559
  C      -4.017230     -1.318481      1.337142
  C      -5.337802     -0.867196      1.328455
  C      -5.599800      0.433545      1.713209
  N      -4.642589      1.284031      2.062814
  C      -3.337393      0.881367      2.008596
  C      -2.996030     -0.434178      1.645207
  C      -1.785815     -3.944448      4.205170
  C      -6.182274     -6.945856     12.601241
  C      -6.460838     -7.220798     11.138670
  O      -6.553852     -8.347291     10.692018
  N      -6.588608     -6.080321     10.378804
  C      -6.827610     -5.942827      9.009878
  C      -6.992615     -7.026019      8.147254
  C      -7.214053     -6.787431      6.803592
  C      -7.271203     -5.489341      6.316211
  F      -7.497515     -5.333387      4.992648
  C      -7.115468     -4.383783      7.145803
  C      -7.141970     -2.935240      6.749914
  O      -7.033558     -2.091746      7.622717
  C      -7.298535     -2.548236      5.295164
  C      -7.176777     -1.076851      5.009730
  C      -8.260084     -0.312836      4.553692
  C      -8.005478      1.011842      4.186932
  N      -6.814828      1.609291      4.269278
  C      -5.764550      0.903618      4.771754
  C      -5.938918     -0.461967      5.131101
  C      -6.895613     -4.650249      8.495128
  H     -10.628139      1.086668      5.547465
  H     -11.388350      0.627904      7.108334
  H     -11.927351      2.108012      6.257828
  H      -8.839358      0.636472      7.324958
  H      -6.757092      0.100574      8.023914
  H      -4.538349      0.841913      8.903587
  H      -6.035480      7.255184      8.515018
  H      -7.582016      6.372458      8.431528
  H      -8.235556      5.422838      6.308373
  H      -7.548202      4.122362      4.267497
  H      -4.042902      5.969186      7.202850
  H      -8.254184      4.136730      8.468512
  H       1.675156     -3.412575      7.768352
  H       0.334506     -2.826359      8.787765
  H       0.559001     -4.581693      8.512072
  H       0.788518     -5.021583      6.051412
  H       0.951230     -5.966176      3.988081
  H      -0.014965     -6.351100      1.716455
  H      -2.782773     -2.928943      0.586601
  H      -4.525038     -3.311893      0.646281
  H      -6.155308     -1.538745      1.081933
  H      -6.613428      0.804031      1.772174
  H      -1.961295     -0.768754      1.683128
  H      -2.305215     -3.286122      4.896456
  H      -6.105517     -7.898510     13.131296
  H      -5.236395     -6.390386     12.718771
  H      -6.985583     -6.348882     13.050205
  H      -6.488757     -5.209097     10.873916
  H      -6.943906     -8.037180      8.538979
  H      -7.346215     -7.611980      6.115053
  H      -8.261561     -2.955795      4.949718
  H      -6.535072     -3.090122      4.717503
  H      -9.254955     -0.747023      4.435510
  H      -8.818557      1.628788      3.783000
  H      -5.087434     -1.067408      5.440684
  H      -6.767067     -3.788801      9.142023
  N      -4.383538      4.100649      2.071351
  H      -4.972097      4.299811      1.256661
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.326188265561
  N      -3.336772      4.523175      4.806649
  Mo     -4.007766      3.085719      3.404641
  N      -4.537573      1.561229      4.837688
  C      -3.511665      0.837720      5.587033
  C      -2.386726      1.753728      6.037185
  N      -1.752733      2.384029      4.882381
  C      -1.103398      3.667679      5.136283
  C      -2.133873      4.696532      5.585044
  C      -0.921889      1.474785      4.093862
  C      -1.170610      1.754711      2.613150
  N      -2.584854      1.876599      2.401520
  H      -1.714013      5.712398      5.466455
  H      -2.350254      4.573525      6.661638
  H      -0.653346      3.995330      4.188657
  H      -0.291669      3.586185      5.884921
  H      -0.721273      0.964679      1.990226
  H      -0.688572      2.702935      2.323013
  H      -1.221633      0.442818      4.312576
  H       0.145945      1.572461      4.356515
  H      -3.951484      0.386238      6.492136
  H      -3.105860     -0.003342      4.991460
  H      -2.810600      2.539607      6.675621
  H      -1.660763      1.179344      6.646067
  C     -10.964633      1.527354      6.630440
  C      -9.915469      2.359521      7.336949
  O     -10.044463      3.563490      7.610104
  N      -8.811554      1.632019      7.657591
  C      -7.604355      2.086915      8.200081
  C      -6.567915      1.143091      8.318718
  C      -5.324054      1.536862      8.807748
  C      -5.118560      2.881889      9.168465
  F      -3.872928      3.249970      9.557577
  C      -6.132501      3.852574      9.052741
  C      -5.876536      5.322174      9.307878
  O      -5.184922      5.737345     10.261415
  C      -6.457641      6.305163      8.261095
  C      -6.138508      5.795315      6.877198
  C      -7.150732      5.315309      6.033408
  C      -6.796158      4.580195      4.906358
  N      -5.527707      4.350263      4.589061
  C      -4.525403      4.901609      5.331252
  C      -4.802630      5.635193      6.504685
  C      -7.383590      3.432297      8.576635
  C       0.386725     -3.350513      8.167739
  C      -0.453128     -3.343362      6.909330
  O      -1.373526     -2.565042      6.734337
  N      -0.084013     -4.290753      5.978437
  C      -0.618736     -4.515555      4.693692
  C       0.075061     -5.372688      3.811121
  C      -0.408211     -5.624129      2.521403
  C      -1.574898     -4.995778      2.104803
  F      -2.038658     -5.265729      0.847633
  C      -2.296112     -4.148701      2.958570
  C      -3.569811     -3.447730      2.594823
  O      -4.436558     -3.293064      3.458181
  C      -3.725049     -2.839317      1.189110
  C      -4.062790     -1.372815      1.347290
  C      -5.401507     -0.917166      1.349398
  C      -5.656559      0.406963      1.728350
  N      -4.678816      1.263419      2.060058
  C      -3.369449      0.860251      1.991925
  C      -3.028486     -0.473357      1.635295
  C      -1.811462     -3.932104      4.265787
  C      -6.233780     -7.205682     12.512569
  C      -6.482872     -7.397582     11.033738
  O      -6.591503     -8.506915     10.503153
  N      -6.582986     -6.210931     10.341398
  C      -6.813745     -6.012883      8.973588
  C      -6.997163     -7.070357      8.058596
  C      -7.226757     -6.783597      6.716563
  C      -7.274391     -5.466276      6.279873
  F      -7.510531     -5.260985      4.955238
  C      -7.094265     -4.386097      7.159852
  C      -7.109089     -2.930235      6.795676
  O      -6.965313     -2.096465      7.675455
  C      -7.290958     -2.539058      5.337204
  C      -7.152999     -1.068319      5.052141
  C      -8.237388     -0.303321      4.608921
  C      -7.988271      1.015801      4.230367
  N      -6.799679      1.612233      4.289525
  C      -5.747062      0.909169      4.780924
  C      -5.909791     -0.453406      5.152273
  C      -6.865168     -4.697621      8.510144
  H     -10.569784      1.165483      5.670768
  H     -11.261383      0.629901      7.201038
  H     -11.838939      2.158784      6.467713
  H      -8.794021      0.659990      7.324309
  H      -6.724577      0.105794      8.001854
  H      -4.494433      0.823487      8.885948
  H      -5.999227      7.284197      8.470253
  H      -7.547649      6.398802      8.399073
  H      -8.201403      5.426138      6.294328
  H      -7.547913      4.109282      4.272821
  H      -3.998501      5.999963      7.142982
  H      -8.195644      4.153141      8.473572
  H       1.450771     -3.131614      7.931095
  H       0.006159     -2.589784      8.855535
  H       0.337807     -4.328329      8.655022
  H       0.720607     -4.856134      6.215898
  H       1.001539     -5.848107      4.135479
  H       0.111050     -6.301389      1.839150
  H      -2.804674     -2.968726      0.609261
  H      -4.533702     -3.383610      0.676266
  H      -6.231744     -1.591394      1.119334
  H      -6.684231      0.793586      1.798511
  H      -1.987125     -0.812152      1.661547
  H      -2.371735     -3.285594      4.938460
  H      -6.180033     -8.190391     12.987741
  H      -5.299814     -6.670823     12.684525
  H      -7.039559     -6.613205     12.972700
  H      -6.475029     -5.354870     10.888534
  H      -6.961144     -8.098815      8.407332
  H      -7.374965     -7.587228      5.989251
  H      -8.272527     -2.924053      5.000245
  H      -6.543678     -3.100805      4.747899
  H      -9.232017     -0.736548      4.505390
  H      -8.802333      1.631384      3.832831
  H      -5.054251     -1.050394      5.448672
  H      -6.724268     -3.854191      9.194216
  N      -4.425995      4.080159      2.023648
  H      -5.027190      4.270302      1.219173
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.324813697467
  N      -3.332262      4.514543      4.838601
  Mo     -3.996204      3.086648      3.413917
  N      -4.553971      1.554597      4.853003
  C      -3.536899      0.828375      5.611499
  C      -2.410128      1.734935      6.068054
  N      -1.757685      2.362703      4.918055
  C      -1.104302      3.643661      5.182814
  C      -2.133236      4.672635      5.626602
  C      -0.920630      1.456199      4.131476
  C      -1.145472      1.745983      2.647801
  N      -2.559288      1.876373      2.417283
  H      -1.700651      5.684156      5.523357
  H      -2.359815      4.542470      6.700755
  H      -0.636576      3.970488      4.240249
  H      -0.299396      3.560313      5.944587
  H      -0.691257      0.952689      2.028813
  H      -0.649439      2.691263      2.365458
  H      -1.232446      0.425870      4.336976
  H       0.146713      1.543592      4.411262
  H      -3.986835      0.379333      6.515541
  H      -3.125635     -0.016785      5.020899
  H      -2.834906      2.525356      6.704630
  H      -1.692844      1.155259      6.684959
  C     -11.048486      1.607880      6.568844
  C      -9.984542      2.409658      7.283031
  O     -10.106274      3.583958      7.509568
  N      -8.871184      1.683146      7.643441
  C      -7.653724      2.116644      8.199404
  C      -6.635578      1.173088      8.337427
  C      -5.393451      1.537841      8.827662
  C      -5.163984      2.847896      9.179128
  F      -3.921904      3.171915      9.589385
  C      -6.149654      3.816856      9.055635
  C      -5.882387      5.253659      9.316958
  O      -5.186131      5.614519     10.225691
  C      -6.452922      6.250412      8.296485
  C      -6.154573      5.765787      6.898187
  C      -7.166577      5.303542      6.036806
  C      -6.800983      4.583703      4.902792
  N      -5.526530      4.352172      4.596912
  C      -4.528834      4.892880      5.351780
  C      -4.815909      5.610912      6.530813
  C      -7.406063      3.428718      8.567261
  C       0.457029     -3.446392      8.114237
  C      -0.413582     -3.394597      6.877520
  O      -1.328100     -2.590768      6.738278
  N      -0.075544     -4.336549      5.930302
  C      -0.628305     -4.543012      4.658313
  C       0.051743     -5.409127      3.783257
  C      -0.438564     -5.653912      2.506460
  C      -1.599303     -5.009210      2.093257
  F      -2.069551     -5.274915      0.847888
  C      -2.309794     -4.152591      2.938469
  C      -3.578883     -3.441887      2.567396
  O      -4.453309     -3.280769      3.418704
  C      -3.717210     -2.827730      1.164100
  C      -4.045817     -1.359135      1.321572
  C      -5.383697     -0.899657      1.312890
  C      -5.637743      0.424660      1.699772
  N      -4.659712      1.276419      2.050540
  C      -3.350623      0.868696      1.992833
  C      -3.012364     -0.463926      1.625899
  C      -1.817805     -3.942668      4.235368
  C      -6.139634     -7.119491     12.589418
  C      -6.403487     -7.344028     11.100982
  O      -6.471462     -8.470279     10.591540
  N      -6.553691     -6.166542     10.376380
  C      -6.788724     -5.981366      8.992031
  C      -6.924636     -7.051236      8.081016
  C      -7.142846     -6.773132      6.726264
  C      -7.226096     -5.454359      6.272767
  F      -7.438161     -5.258510      4.942404
  C      -7.097209     -4.361709      7.145120
  C      -7.142998     -2.903237      6.760009
  O      -7.038497     -2.044747      7.635837
  C      -7.298013     -2.526466      5.300781
  C      -7.170740     -1.057567      5.022149
  C      -8.258180     -0.292775      4.567979
  C      -8.004647      1.033395      4.207271
  N      -6.812354      1.626447      4.285558
  C      -5.759769      0.917294      4.782370
  C      -5.929179     -0.443322      5.144606
  C      -6.880696     -4.664951      8.508170
  H     -10.648202      1.222357      5.617825
  H     -11.357207      0.753258      7.184896
  H     -11.928207      2.244623      6.352266
  H      -8.859497      0.730207      7.330262
  H      -6.809014      0.153063      8.027447
  H      -4.593965      0.807599      8.911603
  H      -5.983272      7.214053      8.511096
  H      -7.535452      6.354369      8.458018
  H      -8.220545      5.413463      6.293240
  H      -7.541904      4.121328      4.249528
  H      -4.012874      5.962695      7.181513
  H      -8.206229      4.150111      8.453104
  H       1.510373     -3.249980      7.859466
  H       0.108744     -2.687407      8.820019
  H       0.408092     -4.435000      8.588423
  H       0.724807     -4.919459      6.150639
  H       0.974182     -5.897356      4.107967
  H       0.069551     -6.338698      1.830721
  H      -2.792614     -2.963879      0.591283
  H      -4.526291     -3.362847      0.643296
  H      -6.212867     -1.570061      1.070146
  H      -6.663785      0.809925      1.761281
  H      -1.973324     -0.803242      1.662442
  H      -2.367740     -3.289574      4.903882
  H      -6.042098     -8.093673     13.094624
  H      -5.212448     -6.547254     12.735235
  H      -6.968383     -6.546851     13.052208
  H      -6.476484     -5.300939     10.911747
  H      -6.854725     -8.078849      8.444951
  H      -7.247654     -7.584984      6.007683
  H      -8.256968     -2.921526      4.944588
  H      -6.539146     -3.082985      4.733835
  H      -9.254286     -0.727312      4.451664
  H      -8.820313      1.654254      3.813271
  H      -5.074772     -1.048228      5.449710
  H      -6.775765     -3.813611      9.184712
  N      -4.410306      4.094780      2.021400
  H      -5.017289      4.294615      1.201472
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.325229987845
  N      -3.364912      4.509849      4.860130
  Mo     -4.007226      3.081296      3.428288
  N      -4.557230      1.538669      4.854507
  C      -3.533268      0.821145      5.612040
  C      -2.419466      1.734512      6.083447
  N      -1.769687      2.371307      4.942462
  C      -1.130398      3.654002      5.214179
  C      -2.169979      4.675352      5.654068
  C      -0.924376      1.470852      4.158732
  C      -1.149556      1.759736      2.670119
  N      -2.560822      1.879274      2.435333
  H      -1.743517      5.691264      5.553933
  H      -2.400194      4.544152      6.728427
  H      -0.661604      3.986611      4.275581
  H      -0.329135      3.573737      5.977961
  H      -0.690264      0.971962      2.049627
  H      -0.662800      2.707288      2.391293
  H      -1.228983      0.435667      4.365338
  H       0.140901      1.566007      4.441947
  H      -3.977504      0.359845      6.508016
  H      -3.111867     -0.013250      5.017722
  H      -2.852780      2.515088      6.721338
  H      -1.700274      1.158707      6.700037
  C     -10.938762      1.413360      6.583719
  C      -9.935083      2.275248      7.297280
  O     -10.158574      3.483256      7.505279
  N      -8.772555      1.585350      7.664357
  C      -7.580017      2.072345      8.214437
  C      -6.520585      1.146614      8.347613
  C      -5.299263      1.555539      8.832798
  C      -5.122363      2.881341      9.186585
  F      -3.885948      3.269546      9.583252
  C      -6.149957      3.829631      9.065034
  C      -5.912922      5.283821      9.326949
  O      -5.239413      5.674627     10.263633
  C      -6.508450      6.258238      8.288816
  C      -6.195371      5.754979      6.903285
  C      -7.203632      5.273658      6.047198
  C      -6.830592      4.551443      4.911998
  N      -5.549834      4.331470      4.609624
  C      -4.561809      4.881671      5.367297
  C      -4.858810      5.603499      6.540742
  C      -7.386791      3.403487      8.579563
  C       0.609226     -3.550444      8.038593
  C      -0.312425     -3.426925      6.839347
  O      -1.217732     -2.582731      6.767941
  N      -0.023814     -4.353383      5.851578
  C      -0.610739     -4.525663      4.594695
  C       0.048703     -5.381997      3.696945
  C      -0.457555     -5.601952      2.433490
  C      -1.617901     -4.943158      2.052620
  F      -2.106878     -5.182020      0.813961
  C      -2.311506     -4.097847      2.917414
  C      -3.575854     -3.384490      2.557922
  O      -4.445459     -3.213914      3.391494
  C      -3.695100     -2.775256      1.165073
  C      -4.007300     -1.317594      1.333420
  C      -5.325557     -0.872792      1.320807
  C      -5.593417      0.420239      1.703869
  N      -4.643619      1.267593      2.058059
  C      -3.338554      0.873680      2.005927
  C      -2.993672     -0.435160      1.643009
  C      -1.805356     -3.908948      4.204145
  C      -6.265119     -6.899571     12.606940
  C      -6.543774     -7.202417     11.142716
  O      -6.659598     -8.345383     10.694889
  N      -6.646107     -6.067149     10.379957
  C      -6.877172     -5.938665      9.003045
  C      -7.059874     -7.032093      8.120612
  C      -7.269620     -6.797270      6.771240
  C      -7.302205     -5.497627      6.294866
  F      -7.520616     -5.347888      4.966545
  C      -7.131458     -4.381778      7.142161
  C      -7.143261     -2.928732      6.753890
  O      -7.036788     -2.066525      7.636139
  C      -7.291034     -2.556623      5.291547
  C      -7.166064     -1.088333      5.009770
  C      -8.251012     -0.326810      4.552358
  C      -8.001894      0.999029      4.189035
  N      -6.811683      1.596075      4.271251
  C      -5.760339      0.890931      4.772416
  C      -5.930178     -0.473020      5.133780
  C      -6.920595     -4.643939      8.497791
  H     -10.524938      1.038193      5.657778
  H     -11.202254      0.550414      7.180551
  H     -11.827365      2.026607      6.369281
  H      -8.699751      0.614016      7.356803
  H      -6.648487      0.104399      8.032466
  H      -4.470597      0.846837      8.906923
  H      -6.062568      7.244403      8.499107
  H      -7.600056      6.333592      8.430708
  H      -8.258591      5.377543      6.303115
  H      -7.566544      4.080446      4.258246
  H      -4.060757      5.966404      7.191129
  H      -8.201138      4.112551      8.468173
  H       1.644897     -3.376094      7.750112
  H       0.311585     -2.806423      8.784820
  H       0.553366     -4.561193      8.484436
  H       0.777585     -4.960166      6.031710
  H       0.972224     -5.882100      3.996878
  H       0.036193     -6.279279      1.737754
  H      -2.767360     -2.921482      0.597492
  H      -4.504877     -3.294116      0.637574
  H      -6.135538     -1.542313      1.072325
  H      -6.606299      0.782426      1.758363
  H      -1.963260     -0.763490      1.683046
  H      -2.343607     -3.264226      4.891146
  H      -6.211746     -7.841184     13.144782
  H      -5.302329     -6.354073     12.728074
  H      -7.060266     -6.277023     13.042605
  H      -6.531318     -5.186096     10.880059
  H      -7.031178     -8.043797      8.502560
  H      -7.412560     -7.628043      6.071796
  H      -8.256104     -2.956440      4.939028
  H      -6.527478     -3.111085      4.716733
  H      -9.243313     -0.764162      4.433622
  H      -8.817653      1.614682      3.789406
  H      -5.077305     -1.077589      5.446215
  H      -6.782400     -3.775983      9.155016
  N      -4.410168      4.089115      2.054222
  H      -5.002361      4.282260      1.251677
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.326204103486
  N      -3.343099      4.497307      4.857502
  Mo     -4.000634      3.081532      3.430389
  N      -4.543275      1.542689      4.842406
  C      -3.519611      0.815757      5.595437
  C      -2.398482      1.724119      6.067177
  N      -1.750852      2.362651      4.925732
  C      -1.106141      3.640447      5.194658
  C      -2.141898      4.662325      5.644567
  C      -0.913205      1.462224      4.135227
  C      -1.150096      1.758724      2.649905
  N      -2.565755      1.882974      2.425060
  H      -1.717592      5.679078      5.540972
  H      -2.365678      4.528429      6.719321
  H      -0.645975      3.974899      4.254037
  H      -0.300195      3.555084      5.948670
  H      -0.696634      0.974475      2.023560
  H      -0.663008      2.708747      2.372180
  H      -1.219076      0.425889      4.341993
  H       0.156509      1.554919      4.410319
  H      -3.965920      0.353922      6.491276
  H      -3.104300     -0.017773      4.996941
  H      -2.827209      2.502562      6.708737
  H      -1.679041      1.143140      6.679077
  C     -10.967111      1.442442      6.569614
  C      -9.916672      2.277838      7.320838
  O     -10.065446      3.482343      7.601257
  N      -8.803040      1.573076      7.645298
  C      -7.592747      2.044937      8.207005
  C      -6.539785      1.122567      8.325851
  C      -5.293706      1.535920      8.828568
  C      -5.097855      2.869121      9.204268
  F      -3.845642      3.262989      9.604547
  C      -6.127173      3.814329      9.089889
  C      -5.886120      5.278074      9.357584
  O      -5.211970      5.696904     10.312126
  C      -6.473974      6.249522      8.313334
  C      -6.153877      5.750625      6.925858
  C      -7.164031      5.276679      6.075448
  C      -6.803248      4.555544      4.939529
  N      -5.528796      4.329520      4.625958
  C      -4.533952      4.872635      5.377642
  C      -4.819977      5.595147      6.554218
  C      -7.380449      3.378637      8.596869
  C       0.401596     -3.453558      8.130798
  C      -0.462457     -3.392408      6.881218
  O      -1.379006     -2.583019      6.743229
  N      -0.114941     -4.328033      5.919497
  C      -0.658379     -4.524045      4.632284
  C       0.031509     -5.372540      3.740170
  C      -0.447714     -5.600540      2.448367
  C      -1.609080     -4.958596      2.037256
  F      -2.070837     -5.204687      0.774824
  C      -2.328599     -4.122068      2.898384
  C      -3.594428     -3.417432      2.527938
  O      -4.469464     -3.267371      3.369822
  C      -3.718488     -2.793786      1.128724
  C      -4.036184     -1.327947      1.306947
  C      -5.362426     -0.872699      1.303650
  C      -5.621284      0.433041      1.700610
  N      -4.656718      1.278561      2.056783
  C      -3.349277      0.875466      1.993826
  C      -3.009913     -0.443751      1.619291
  C      -1.849655     -3.926391      4.208950
  C      -6.214131     -6.932725     12.602500
  C      -6.445452     -7.211729     11.142143
  O      -6.492928     -8.338047     10.699051
  N      -6.590505     -6.074433     10.377102
  C      -6.814989     -5.939348      9.001619
  C      -6.951976     -7.024754      8.131275
  C      -7.172936     -6.786734      6.778100
  C      -7.253316     -5.488833      6.289187
  F      -7.477137     -5.333767      4.956987
  C      -7.119008     -4.381765      7.127944
  C      -7.162550     -2.934134      6.730674
  O      -7.066749     -2.086817      7.608268
  C      -7.304482     -2.554156      5.267347
  C      -7.169414     -1.083046      4.984413
  C      -8.246142     -0.315872      4.520493
  C      -7.987873      1.007543      4.159528
  N      -6.797462      1.601930      4.250679
  C      -5.753075      0.894178      4.757458
  C      -5.928816     -0.470841      5.115359
  C      -6.903094     -4.646948      8.486125
  H     -10.552040      1.103244      5.589873
  H     -11.285886      0.533796      7.144523
  H     -11.827042      2.059635      6.396316
  H      -8.777438      0.608141      7.300251
  H      -6.688570      0.086113      7.993740
  H      -4.461102      0.838995      8.898232
  H      -6.028143      7.231620      8.528747
  H      -7.564423      6.330743      8.448556
  H      -8.215871      5.383678      6.336284
  H      -7.550055      4.092523      4.297298
  H      -4.018537      5.954315      7.198131
  H      -8.196623      4.083117      8.492824
  H       1.458771     -3.250899      7.884561
  H       0.049072     -2.701524      8.846556
  H       0.343603     -4.451003      8.597713
  H       0.688586     -4.911628      6.139979
  H       0.954606     -5.859278      4.061993
  H       0.069509     -6.271387      1.757297
  H      -2.790496     -2.928780      0.560756
  H      -4.530531     -3.318066      0.594200
  H      -6.184251     -1.541065      1.053715
  H      -6.640709      0.811755      1.765452
  H      -1.973870     -0.781935      1.650818
  H      -2.410738     -3.287676      4.888631
  H      -6.124927     -7.882180     13.138300
  H      -5.294977     -6.347617     12.739149
  H      -7.040900     -6.363581     13.023142
  H      -6.522909     -5.201262     10.871898
  H      -6.887525     -8.036324      8.521439
  H      -7.286366     -7.613252      6.083612
  H      -8.270149     -2.951882      4.908577
  H      -6.538128     -3.107787      4.698083
  H      -9.240641     -0.748200      4.394520
  H      -8.795220      1.627655      3.753198
  H      -5.080424     -1.074381      5.430405
  H      -6.796162     -3.783079      9.137868
  N      -4.406641      4.088946      2.069866
  H      -5.001224      4.276815      1.284802
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.326299286548
  N      -3.326824      4.525820      4.800250
  Mo     -4.001522      3.093595      3.384345
  N      -4.543673      1.564802      4.833998
  C      -3.519452      0.841570      5.585929
  C      -2.390586      1.752260      6.031153
  N      -1.747590      2.375589      4.875131
  C      -1.095768      3.660307      5.126888
  C      -2.122266      4.692423      5.574963
  C      -0.918921      1.465416      4.084226
  C      -1.158815      1.749204      2.603525
  N      -2.572792      1.878861      2.385765
  H      -1.694368      5.705495      5.460460
  H      -2.336938      4.569737      6.652860
  H      -0.639518      3.982960      4.178075
  H      -0.283960      3.582802      5.880736
  H      -0.710752      0.954765      1.982698
  H      -0.667570      2.694038      2.313699
  H      -1.226860      0.435117      4.295891
  H       0.149531      1.553953      4.351881
  H      -3.960327      0.394334      6.495191
  H      -3.114167     -0.005436      4.993872
  H      -2.809144      2.546253      6.666795
  H      -1.670279      1.174705      6.645783
  C     -10.928553      1.478844      6.659054
  C      -9.880567      2.316041      7.341935
  O     -10.023261      3.513918      7.573893
  N      -8.759002      1.601819      7.679349
  C      -7.551113      2.067339      8.211285
  C      -6.506941      1.133698      8.348132
  C      -5.262333      1.539251      8.829898
  C      -5.065177      2.884613      9.172383
  F      -3.820935      3.255929      9.573119
  C      -6.084887      3.842681      9.043847
  C      -5.839007      5.302505      9.298428
  O      -5.136203      5.692051     10.211846
  C      -6.431184      6.287892      8.269278
  C      -6.131115      5.791061      6.875661
  C      -7.146062      5.316570      6.029178
  C      -6.791658      4.589800      4.896144
  N      -5.522376      4.358585      4.578466
  C      -4.518461      4.907603      5.321410
  C      -4.795342      5.636192      6.497951
  C      -7.337389      3.413764      8.564348
  C       0.198874     -3.277456      8.217080
  C      -0.600874     -3.298334      6.934364
  O      -1.524227     -2.539977      6.716031
  N      -0.192882     -4.247569      6.030778
  C      -0.689777     -4.486946      4.734177
  C       0.034007     -5.343127      3.880638
  C      -0.415465     -5.605482      2.579555
  C      -1.576825     -4.988163      2.124532
  F      -2.005872     -5.269101      0.858449
  C      -2.326569     -4.142678      2.950055
  C      -3.597120     -3.451829      2.549809
  O      -4.486566     -3.307871      3.392153
  C      -3.727543     -2.837404      1.143137
  C      -4.063294     -1.368102      1.303496
  C      -5.406097     -0.906086      1.305147
  C      -5.656818      0.423491      1.694652
  N      -4.670642      1.276383      2.036179
  C      -3.361737      0.867778      1.967817
  C      -3.023651     -0.469565      1.600750
  C      -1.876203     -3.916976      4.268042
  C      -6.195256     -7.260099     12.509580
  C      -6.458265     -7.429520     11.018075
  O      -6.557639     -8.534507     10.465373
  N      -6.573978     -6.229120     10.340271
  C      -6.799392     -6.016665      8.971478
  C      -6.953978     -7.070173      8.052041
  C      -7.168856     -6.775574      6.709851
  C      -7.231293     -5.451683      6.278820
  F      -7.449822     -5.235849      4.956053
  C      -7.082712     -4.374930      7.161657
  C      -7.118491     -2.918566      6.792768
  O      -7.020808     -2.079548      7.665598
  C      -7.279652     -2.532776      5.334997
  C      -7.157670     -1.061618      5.046839
  C      -8.245150     -0.302158      4.598115
  C      -7.996998      1.021514      4.228159
  N      -6.809250      1.620926      4.289526
  C      -5.752584      0.919358      4.779109
  C      -5.916959     -0.441419      5.153300
  C      -6.867467     -4.694147      8.513281
  H     -10.534155      1.083024      5.714288
  H     -11.196574      0.611832      7.268996
  H     -11.826427      2.101749      6.459694
  H      -8.730111      0.631129      7.373600
  H      -6.661576      0.098373      8.049470
  H      -4.434974      0.824777      8.916847
  H      -5.972396      7.263262      8.472633
  H      -7.517755      6.376618      8.430509
  H      -8.196393      5.424208      6.296022
  H      -7.539465      4.122070      4.255361
  H      -3.988342      5.996197      7.137155
  H      -8.157084      4.126120      8.448082
  H       1.267882     -3.051366      8.012928
  H      -0.211057     -2.512542      8.876598
  H       0.150730     -4.244938      8.716323
  H       0.609853     -4.799944      6.299336
  H       0.955762     -5.809362      4.235628
  H       0.126599     -6.282478      1.920204
  H      -2.800604     -2.969377      0.573839
  H      -4.532116     -3.375900      0.618107
  H      -6.241107     -1.577208      1.069002
  H      -6.685620      0.815148      1.765945
  H      -1.980919     -0.811624      1.629515
  H      -2.460597     -3.272895      4.918855
  H      -6.126767     -8.257893     12.970679
  H      -5.263758     -6.727294     12.685944
  H      -7.007929     -6.673785     12.991089
  H      -6.477159     -5.377648     10.900119
  H      -6.903661     -8.103631      8.397942
  H      -7.291760     -7.576739      5.980045
  H      -8.245536     -2.932305      4.987342
  H      -6.522457     -3.083689      4.758795
  H      -9.239229     -0.738705      4.492623
  H      -8.815136      1.637641      3.838198
  H      -5.062269     -1.039300      5.454710
  H      -6.749531     -3.853396      9.201124
  N      -4.428059      4.097305      1.997051
  H      -5.053564      4.298581      1.174923
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.327497454971
  N      -3.348635      4.482788      4.868483
  Mo     -3.999292      3.071044      3.426211
  N      -4.557202      1.528690      4.844719
  C      -3.538694      0.804628      5.602804
  C      -2.418573      1.709904      6.078188
  N      -1.758243      2.346994      4.941756
  C      -1.113349      3.624745      5.218172
  C      -2.151592      4.644978      5.661592
  C      -0.919445      1.446953      4.153261
  C      -1.143068      1.744936      2.667381
  N      -2.554896      1.872558      2.432434
  H      -1.723724      5.659659      5.563029
  H      -2.381312      4.511202      6.735304
  H      -0.643457      3.959724      4.281463
  H      -0.311203      3.539803      5.979945
  H      -0.687473      0.958170      2.043568
  H      -0.650421      2.691739      2.393653
  H      -1.230410      0.414644      4.354631
  H       0.147214      1.534685      4.435118
  H      -3.988437      0.342503      6.497884
  H      -3.120579     -0.030710      5.007133
  H      -2.849925      2.491641      6.716735
  H      -1.705924      1.127074      6.696568
  C     -10.960266      1.484799      6.576565
  C      -9.926111      2.308874      7.319552
  O     -10.094022      3.486835      7.556073
  N      -8.784316      1.608670      7.671078
  C      -7.582262      2.081622      8.227936
  C      -6.533638      1.160626      8.350906
  C      -5.308507      1.561585      8.830580
  C      -5.120029      2.878415      9.187091
  F      -3.888693      3.253706      9.568133
  C      -6.134671      3.823559      9.077409
  C      -5.891350      5.267216      9.332503
  O      -5.227853      5.647009     10.272420
  C      -6.480982      6.243048      8.299495
  C      -6.175309      5.738016      6.912144
  C      -7.185622      5.265764      6.053327
  C      -6.814616      4.545924      4.918235
  N      -5.536581      4.319708      4.616046
  C      -4.544864      4.859805      5.375623
  C      -4.837970      5.579245      6.550953
  C      -7.374851      3.403011      8.602017
  C       0.443326     -3.491042      8.085961
  C      -0.447563     -3.391400      6.864140
  O      -1.370653     -2.573905      6.773565
  N      -0.109910     -4.308886      5.880187
  C      -0.660544     -4.494224      4.609214
  C       0.043384     -5.332194      3.721464
  C      -0.427593     -5.563175      2.445173
  C      -1.595579     -4.932207      2.041894
  F      -2.046043     -5.181177      0.790727
  C      -2.332691     -4.105232      2.896829
  C      -3.606935     -3.415403      2.515434
  O      -4.501090     -3.267310      3.339293
  C      -3.708050     -2.788862      1.121477
  C      -4.021751     -1.327173      1.296650
  C      -5.345958     -0.872704      1.276511
  C      -5.606937      0.430398      1.671379
  N      -4.645212      1.273119      2.041984
  C      -3.339748      0.871366      1.993061
  C      -3.000536     -0.445217      1.622204
  C      -1.860867     -3.908221      4.196486
  C      -6.210301     -6.952177     12.629856
  C      -6.468044     -7.231750     11.154395
  O      -6.559856     -8.376332     10.675590
  N      -6.593980     -6.080039     10.404967
  C      -6.823715     -5.936084      9.020560
  C      -6.977567     -7.028259      8.126246
  C      -7.189978     -6.785544      6.770055
  C      -7.253072     -5.480754      6.297349
  F      -7.470191     -5.321907      4.964528
  C      -7.111006     -4.366164      7.153158
  C      -7.153249     -2.914072      6.755150
  O      -7.069100     -2.039780      7.629818
  C      -7.285365     -2.561088      5.289121
  C      -7.159799     -1.096911      4.993328
  C      -8.245170     -0.340165      4.522001
  C      -7.997328      0.984936      4.155338
  N      -6.808580      1.584371      4.244484
  C      -5.757324      0.882440      4.756098
  C      -5.923989     -0.478580      5.122522
  C      -6.897583     -4.634575      8.517637
  H     -10.548811      1.139917      5.621742
  H     -11.263803      0.609446      7.167581
  H     -11.837095      2.107673      6.376565
  H      -8.737159      0.650347      7.347234
  H      -6.678014      0.128161      8.028509
  H      -4.483867      0.854903      8.897863
  H      -6.032872      7.223899      8.505726
  H      -7.567373      6.324932      8.449644
  H      -8.240409      5.374174      6.308152
  H      -7.551760      4.082943      4.261412
  H      -4.038039      5.936403      7.202118
  H      -8.189106      4.109299      8.493135
  H       1.481770     -3.287326      7.820084
  H       0.105942     -2.752273      8.827169
  H       0.404512     -4.505833      8.529426
  H       0.700761     -4.894820      6.076012
  H       0.972289     -5.809689      4.039105
  H       0.100455     -6.226583      1.757579
  H      -2.771987     -2.925959      0.567765
  H      -4.510557     -3.303818      0.576183
  H      -6.162043     -1.537874      1.015578
  H      -6.622539      0.803178      1.721186
  H      -1.968997     -0.780214      1.665941
  H      -2.431933     -3.279634      4.875144
  H      -6.140881     -7.904109     13.157386
  H      -5.266519     -6.387573     12.767791
  H      -7.027267     -6.354723     13.067620
  H      -6.502968     -5.200119     10.920515
  H      -6.925045     -8.044356      8.504474
  H      -7.310008     -7.614207      6.064277
  H      -8.245028     -2.966109      4.931255
  H      -6.517308     -3.120069      4.730212
  H      -9.236496     -0.780139      4.399526
  H      -8.814121      1.598297      3.749347
  H      -5.070587     -1.077981      5.448549
  H      -6.782772     -3.767933      9.180682
  N      -4.393953      4.097553      2.053676
  H      -4.992000      4.299488      1.250859
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.326452569156
  N      -3.341992      4.495197      4.870212
  Mo     -3.992860      3.092520      3.424846
  N      -4.552326      1.546333      4.829502
  C      -3.534487      0.813630      5.585778
  C      -2.414237      1.713536      6.071523
  N      -1.751196      2.354414      4.939219
  C      -1.107715      3.632862      5.215410
  C      -2.144870      4.656311      5.662334
  C      -0.911638      1.452994      4.149598
  C      -1.135243      1.758049      2.663414
  N      -2.548700      1.889724      2.427321
  H      -1.718918      5.672905      5.564017
  H      -2.374794      4.518889      6.736670
  H      -0.641659      3.970187      4.276472
  H      -0.305172      3.546331      5.975948
  H      -0.678794      0.973840      2.036569
  H      -0.641382      2.707278      2.393211
  H      -1.224467      0.416974      4.349705
  H       0.157096      1.537726      4.431034
  H      -3.986976      0.348816      6.476880
  H      -3.116141     -0.017824      4.985680
  H      -2.846040      2.491157      6.714175
  H      -1.703877      1.124099      6.688292
  C     -10.872810      1.352674      6.576621
  C      -9.870124      2.226859      7.295620
  O     -10.092630      3.436107      7.540475
  N      -8.712062      1.542055      7.645533
  C      -7.522627      2.028723      8.202796
  C      -6.460866      1.109565      8.334037
  C      -5.238577      1.521317      8.836631
  C      -5.066905      2.846031      9.202645
  F      -3.832116      3.234839      9.612183
  C      -6.100489      3.789093      9.078741
  C      -5.883171      5.252935      9.354900
  O      -5.214661      5.666011     10.308515
  C      -6.485151      6.226548      8.315861
  C      -6.165150      5.737811      6.927068
  C      -7.173255      5.267169      6.069006
  C      -6.805120      4.554562      4.928207
  N      -5.527037      4.330282      4.622326
  C      -4.535957      4.870461      5.383174
  C      -4.828238      5.588247      6.560473
  C      -7.335146      3.356579      8.581186
  C       0.243452     -3.468430      8.189186
  C      -0.601226     -3.389540      6.924939
  O      -1.488955     -2.553693      6.754471
  N      -0.266024     -4.338146      5.991059
  C      -0.786844     -4.529267      4.697713
  C      -0.093035     -5.392095      3.844682
  C      -0.541254     -5.615076      2.545834
  C      -1.677057     -4.955281      2.088296
  F      -2.110308     -5.200543      0.821047
  C      -2.403124     -4.105668      2.910072
  C      -3.649341     -3.390347      2.493788
  O      -4.545368     -3.232451      3.299411
  C      -3.730115     -2.766816      1.095806
  C      -4.028045     -1.297336      1.272714
  C      -5.349190     -0.833272      1.260517
  C      -5.603539      0.466648      1.664773
  N      -4.639179      1.300374      2.037843
  C      -3.333390      0.891104      1.981912
  C      -2.999227     -0.424891      1.600028
  C      -1.956173     -3.914393      4.228728
  C      -6.092081     -6.894494     12.599822
  C      -6.311339     -7.184634     11.140205
  O      -6.300243     -8.312854     10.713344
  N      -6.513173     -6.055575     10.357726
  C      -6.750845     -5.923967      8.974495
  C      -6.854029     -7.011348      8.102199
  C      -7.092996     -6.774136      6.741720
  C      -7.219850     -5.476542      6.247185
  F      -7.452930     -5.324267      4.911011
  C      -7.114952     -4.366428      7.088019
  C      -7.192420     -2.914654      6.690221
  O      -7.111455     -2.059818      7.583816
  C      -7.331217     -2.531822      5.222566
  C      -7.190301     -1.061129      4.951763
  C      -8.262767     -0.287010      4.489382
  C      -7.996421      1.037704      4.134748
  N      -6.801312      1.623267      4.229809
  C      -5.761543      0.906057      4.735743
  C      -5.948044     -0.457470      5.088858
  C      -6.886176     -4.631886      8.452232
  H     -10.451905      0.992153      5.634872
  H     -11.129262      0.467283      7.160681
  H     -11.774027      1.953255      6.381486
  H      -8.644684      0.574578      7.327734
  H      -6.589694      0.073364      8.011568
  H      -4.403852      0.822610      8.914648
  H      -6.047363      7.215901      8.532741
  H      -7.578011      6.294737      8.456880
  H      -8.227337      5.369085      6.326993
  H      -7.546818      4.091962      4.275409
  H      -4.029064      5.946595      7.210461
  H      -8.152602      4.058790      8.472775
  H       1.307828     -3.309350      7.971436
  H      -0.091124     -2.703192      8.878112
  H       0.141976     -4.447137      8.668012
  H       0.517565     -4.938194      6.241391
  H       0.810963     -5.893373      4.203633
  H      -0.021384     -6.297335      1.883987
  H      -2.789365     -2.918267      0.548168
  H      -4.544142     -3.272300      0.546265
  H      -6.172606     -1.493869      1.000123
  H      -6.620413      0.848008      1.727223
  H      -1.966747     -0.769641      1.640132
  H      -2.523235     -3.267663      4.880508
  H      -5.955007     -7.835086     13.152174
  H      -5.199781     -6.265980     12.722536
  H      -6.944781     -6.365556     13.016943
  H      -6.483041     -5.182043     10.845045
  H      -6.751430     -8.021841      8.497267
  H      -7.181544     -7.601166      6.047789
  H      -8.297482     -2.921197      4.856722
  H      -6.565653     -3.090710      4.649568
  H      -9.259162     -0.714793      4.358702
  H      -8.800663      1.663896      3.730732
  H      -5.104827     -1.069377      5.406316
  H      -6.803529     -3.767484      9.104176
  N      -4.392579      4.109038      2.063162
  H      -4.997586      4.299785      1.273112
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.326595686349
  N      -3.328626      4.494946      4.831018
  Mo     -3.999859      3.074282      3.407113
  N      -4.528856      1.537104      4.836841
  C      -3.499140      0.817639      5.582969
  C      -2.375852      1.730545      6.037730
  N      -1.735853      2.361393      4.889926
  C      -1.091977      3.647350      5.142902
  C      -2.121359      4.670476      5.598946
  C      -0.909740      1.457594      4.093709
  C      -1.158786      1.747579      2.615464
  N      -2.571287      1.872982      2.402777
  H      -1.702867      5.687663      5.484477
  H      -2.328426      4.544449      6.675036
  H      -0.644636      3.976095      4.194960
  H      -0.276836      3.573199      5.889445
  H      -0.712411      0.960493      1.987212
  H      -0.673584      2.695078      2.332556
  H      -1.213730      0.423463      4.303059
  H       0.158308      1.549332      4.356644
  H      -3.935402      0.361460      6.485556
  H      -3.089818     -0.019629      4.985811
  H      -2.795846      2.516160      6.677002
  H      -1.655764      1.153109      6.647655
  C     -10.874685      1.324263      6.645648
  C      -9.835625      2.185091      7.356179
  O     -10.001137      3.392937      7.628136
  N      -8.709696      1.497998      7.673452
  C      -7.503005      1.991331      8.219797
  C      -6.435932      1.082484      8.347786
  C      -5.186526      1.519384      8.848787
  C      -5.007440      2.866475      9.212421
  F      -3.751397      3.281237      9.626549
  C      -6.054375      3.798550      9.087428
  C      -5.829553      5.268102      9.352743
  O      -5.145897      5.680923     10.279763
  C      -6.430599      6.238368      8.317645
  C      -6.123804      5.744765      6.922651
  C      -7.140389      5.267481      6.081259
  C      -6.789671      4.545191      4.943354
  N      -5.519413      4.320268      4.619081
  C      -4.516732      4.869653      5.359050
  C      -4.792033      5.596457      6.536776
  C      -7.308170      3.338491      8.594505
  C       0.145561     -3.277125      8.189174
  C      -0.659964     -3.277365      6.908914
  O      -1.604174     -2.516457      6.723435
  N      -0.231005     -4.206940      5.972735
  C      -0.715693     -4.432616      4.668907
  C       0.036834     -5.256069      3.793951
  C      -0.393300     -5.504115      2.487854
  C      -1.565134     -4.905140      2.045249
  F      -1.976672     -5.169570      0.770054
  C      -2.342960     -4.093386      2.888411
  C      -3.621307     -3.426374      2.490879
  O      -4.528739     -3.311675      3.316358
  C      -3.726471     -2.797937      1.094312
  C      -4.048853     -1.335889      1.281869
  C      -5.378588     -0.877060      1.290003
  C      -5.633031      0.429901      1.695373
  N      -4.661360      1.270912      2.048585
  C      -3.354286      0.866120      1.975194
  C      -3.017759     -0.454321      1.592854
  C      -1.913895     -3.881898      4.213105
  C      -6.287567     -6.982663     12.566701
  C      -6.531683     -7.241857     11.093735
  O      -6.612219     -8.367716     10.612235
  N      -6.644439     -6.091325     10.360325
  C      -6.850798     -5.949317      8.992756
  C      -6.991053     -7.036613      8.114720
  C      -7.184011     -6.799827      6.772891
  C      -7.241427     -5.500828      6.300123
  F      -7.442955     -5.345855      4.976569
  C      -7.110066     -4.391789      7.144495
  C      -7.149100     -2.946747      6.752306
  O      -7.081990     -2.097587      7.617913
  C      -7.276763     -2.572799      5.287964
  C      -7.144053     -1.100410      5.003772
  C      -8.222650     -0.339659      4.540402
  C      -7.971509      0.985282      4.182045
  N      -6.785640      1.585964      4.266582
  C      -5.736679      0.883836      4.767535
  C      -5.906089     -0.481335      5.132134
  C      -6.915243     -4.655037      8.494184
  H     -10.468789      0.967411      5.675861
  H     -11.147269      0.424673      7.236458
  H     -11.763208      1.923758      6.472475
  H      -8.673171      0.529942      7.346828
  H      -6.578991      0.043072      8.031882
  H      -4.343162      0.831055      8.928941
  H      -5.987441      7.219847      8.524222
  H      -7.519686      6.314066      8.471166
  H      -8.189411      5.368952      6.354588
  H      -7.539842      4.077800      4.307554
  H      -3.984393      5.960943      7.170897
  H      -8.138227      4.031032      8.484443
  H       1.209119     -3.028687      7.982054
  H      -0.275774     -2.530495      8.877870
  H       0.110137     -4.265781      8.666860
  H       0.585476     -4.752813      6.226081
  H       0.967362     -5.707847      4.139954
  H       0.171225     -6.156985      1.811013
  H      -2.794047     -2.928021      0.536517
  H      -4.525135     -3.318878      0.547768
  H      -6.205773     -1.541938      1.042394
  H      -6.656039      0.814448      1.770809
  H      -1.979498     -0.795936      1.615361
  H      -2.521580     -3.265423      4.878634
  H      -6.221119     -7.944348     13.076391
  H      -5.351623     -6.427081     12.721947
  H      -7.102840     -6.384478     13.006902
  H      -6.558536     -5.216701     10.876469
  H      -6.944625     -8.049686      8.494687
  H      -7.296693     -7.628205      6.071926
  H      -8.241188     -2.968304      4.923961
  H      -6.510260     -3.131377      4.723718
  H      -9.214092     -0.776817      4.417384
  H      -8.783703      1.601668      3.783554
  H      -5.056909     -1.080246      5.445056
  H      -6.809465     -3.789341      9.153211
  N      -4.430820      4.082407      2.038040
  H      -5.047738      4.278563      1.248678
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.327576454266
  N      -3.334552      4.478656      4.861162
  Mo     -3.987641      3.082210      3.409128
  N      -4.559072      1.537077      4.822710
  C      -3.549610      0.802480      5.585844
  C      -2.425669      1.698544      6.071095
  N      -1.751153      2.332347      4.938808
  C      -1.101839      3.606353      5.217912
  C      -2.138075      4.633281      5.658491
  C      -0.914515      1.427641      4.151483
  C      -1.128218      1.733632      2.665047
  N      -2.540981      1.874511      2.420637
  H      -1.703349      5.645544      5.561345
  H      -2.374870      4.498097      6.733394
  H      -0.628348      3.939454      4.281152
  H      -0.301409      3.518023      5.982671
  H      -0.672204      0.944600      2.042221
  H      -0.625069      2.678745      2.394052
  H      -1.235596      0.397815      4.348560
  H       0.154755      1.503362      4.437260
  H      -4.010145      0.341100      6.479737
  H      -3.131223     -0.035153      4.989568
  H      -2.857462      2.483359      6.708460
  H      -1.722623      1.106098      6.695710
  C     -10.915662      1.492773      6.603412
  C      -9.869871      2.301945      7.334429
  O     -10.008297      3.472787      7.578824
  N      -8.742404      1.593923      7.677175
  C      -7.540333      2.065322      8.228102
  C      -6.491588      1.142806      8.357516
  C      -5.262052      1.551216      8.834586
  C      -5.078524      2.884870      9.182420
  F      -3.850040      3.262356      9.558939
  C      -6.096129      3.831184      9.066730
  C      -5.862212      5.280201      9.320017
  O      -5.194724      5.669368     10.260262
  C      -6.464112      6.253731      8.286857
  C      -6.163584      5.745091      6.899482
  C      -7.170543      5.277788      6.037546
  C      -6.798994      4.560391      4.902661
  N      -5.523535      4.327354      4.602331
  C      -4.531407      4.861694      5.365303
  C      -4.825352      5.581045      6.540607
  C      -7.337449      3.401579      8.592772
  C       0.141421     -3.411551      8.205803
  C      -0.677614     -3.349925      6.930042
  O      -1.592261     -2.552145      6.759520
  N      -0.289357     -4.280183      5.987833
  C      -0.783720     -4.483918      4.691344
  C      -0.042127     -5.324013      3.835231
  C      -0.466607     -5.564324      2.535037
  C      -1.622769     -4.942234      2.079999
  F      -2.026522     -5.201173      0.809529
  C      -2.394966     -4.114350      2.905925
  C      -3.663439     -3.433833      2.482513
  O      -4.586512     -3.300671      3.287270
  C      -3.729393     -2.795503      1.083506
  C      -4.040110     -1.327872      1.252614
  C      -5.369150     -0.858014      1.222679
  C      -5.617099      0.458387      1.628662
  N      -4.638260      1.293337      2.014724
  C      -3.333914      0.879434      1.971170
  C      -3.005490     -0.449213      1.593626
  C      -1.969683     -3.909327      4.226409
  C      -6.064288     -7.068292     12.581743
  C      -6.319357     -7.291576     11.091537
  O      -6.383120     -8.420918     10.556193
  N      -6.484043     -6.112129     10.383461
  C      -6.727132     -5.936380      9.003055
  C      -6.850131     -7.016751      8.095578
  C      -7.082938     -6.757636      6.741894
  C      -7.193194     -5.446895      6.285019
  F      -7.430205     -5.267303      4.952929
  C      -7.079977     -4.344202      7.152971
  C      -7.163578     -2.897292      6.753962
  O      -7.113905     -2.030399      7.606354
  C      -7.286393     -2.550756      5.289147
  C      -7.162061     -1.087011      4.983284
  C      -8.245077     -0.334979      4.500845
  C      -7.996962      0.988753      4.127143
  N      -6.811658      1.592127      4.214786
  C      -5.761521      0.894854      4.733594
  C      -5.927529     -0.463765      5.111945
  C      -6.847871     -4.627173      8.516927
  H     -10.510463      1.139588      5.645141
  H     -11.211306      0.612602      7.193634
  H     -11.792276      2.119081      6.411550
  H      -8.701908      0.628976      7.356458
  H      -6.636092      0.108189      8.044917
  H      -4.433131      0.843583      8.908664
  H      -6.015827      7.237636      8.482874
  H      -7.549087      6.333352      8.449955
  H      -8.224846      5.388794      6.289618
  H      -7.536125      4.102630      4.244177
  H      -4.026077      5.936129      7.192522
  H      -8.158913      4.107556      8.479754
  H       1.198173     -3.208631      7.998066
  H      -0.238499     -2.657705      8.906089
  H       0.079536     -4.410935      8.670288
  H       0.510138     -4.855441      6.236888
  H       0.875928     -5.794374      4.193810
  H       0.089852     -6.228640      1.872573
  H      -2.780080     -2.930099      0.551852
  H      -4.524975     -3.306689      0.521306
  H      -6.195885     -1.516228      0.951350
  H      -6.634539      0.847380      1.676312
  H      -1.973618     -0.797331      1.645549
  H      -2.570716     -3.281051      4.880520
  H      -5.964351     -8.041888     13.076032
  H      -5.144772     -6.489142     12.738401
  H      -6.901478     -6.506434     13.046365
  H      -6.418114     -5.242567     10.928474
  H      -6.759834     -8.038757      8.463304
  H      -7.182158     -7.577936      6.023938
  H      -8.244130     -2.957539      4.928646
  H      -6.517730     -3.109675      4.740739
  H      -9.234759     -0.776816      4.375798
  H      -8.812949      1.598533      3.714428
  H      -5.075947     -1.057891      5.447237
  H      -6.756454     -3.768378      9.191849
  N      -4.377419      4.111276      2.038640
  H      -4.987862      4.317630      1.231030
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.330040656217
  N      -3.323590      4.480971      4.834929
  Mo     -3.992606      3.068267      3.399730
  N      -4.532001      1.526556      4.823997
  C      -3.504365      0.806291      5.572682
  C      -2.381225      1.714757      6.036198
  N      -1.730482      2.347512      4.894360
  C      -1.085940      3.632328      5.151379
  C      -2.116862      4.655664      5.604159
  C      -0.903664      1.442755      4.100002
  C      -1.145708      1.735161      2.620045
  N      -2.557079      1.863091      2.404156
  H      -1.697695      5.672423      5.490834
  H      -2.325850      4.530216      6.680448
  H      -0.632992      3.962532      4.204909
  H      -0.273192      3.556476      5.901930
  H      -0.699522      0.947986      1.991409
  H      -0.658381      2.681615      2.341132
  H      -1.210827      0.410009      4.308255
  H       0.163658      1.531828      4.366436
  H      -3.942456      0.347573      6.471861
  H      -3.092651     -0.030956      4.976342
  H      -2.803095      2.499163      6.676459
  H      -1.666218      1.132616      6.649191
  C     -10.855523      1.347378      6.647361
  C      -9.834643      2.210889      7.359843
  O     -10.037834      3.409625      7.587493
  N      -8.678899      1.530122      7.705656
  C      -7.483693      2.026335      8.244958
  C      -6.422983      1.114958      8.379388
  C      -5.196928      1.538542      8.861794
  C      -5.021494      2.866986      9.209829
  F      -3.783771      3.264948      9.606700
  C      -6.051941      3.801970      9.086377
  C      -5.825036      5.259747      9.344829
  O      -5.151826      5.654273     10.269409
  C      -6.426048      6.228615      8.310267
  C      -6.124298      5.733282      6.917194
  C      -7.143196      5.255907      6.072727
  C      -6.788699      4.535214      4.933137
  N      -5.515190      4.310784      4.613081
  C      -4.512806      4.857417      5.358597
  C      -4.791058      5.584433      6.534995
  C      -7.291491      3.360260      8.604340
  C       0.076083     -3.279083      8.224082
  C      -0.740300     -3.251978      6.948618
  O      -1.665862     -2.462506      6.763818
  N      -0.333458     -4.190942      6.021986
  C      -0.811667     -4.415129      4.722107
  C      -0.055630     -5.250421      3.880519
  C      -0.462811     -5.502091      2.576232
  C      -1.618770     -4.896712      2.100703
  F      -2.007316     -5.166813      0.825656
  C      -2.404141     -4.074351      2.909787
  C      -3.669820     -3.407271      2.472020
  O      -4.586231     -3.264895      3.263548
  C      -3.743792     -2.794323      1.073318
  C      -4.045175     -1.325456      1.252145
  C      -5.369921     -0.859156      1.249625
  C      -5.620969      0.443999      1.661162
  N      -4.649698      1.275635      2.033480
  C      -3.343423      0.864200      1.964618
  C      -3.012202     -0.452844      1.575274
  C      -1.997931     -3.857738      4.235352
  C      -6.218487     -6.999907     12.562642
  C      -6.411254     -7.274596     11.100959
  O      -6.426329     -8.409204     10.640864
  N      -6.563581     -6.127973     10.350043
  C      -6.773636     -5.979452      8.971461
  C      -6.892742     -7.062975      8.074665
  C      -7.110160     -6.810868      6.719626
  C      -7.204974     -5.503576      6.253172
  F      -7.423081     -5.335589      4.921447
  C      -7.085630     -4.397650      7.116023
  C      -7.146936     -2.940789      6.735536
  O      -7.051283     -2.082482      7.643774
  C      -7.292471     -2.562252      5.262823
  C      -7.154975     -1.093750      4.980285
  C      -8.234273     -0.327701      4.519955
  C      -7.978405      0.997190      4.161073
  N      -6.786422      1.589733      4.246825
  C      -5.737887      0.880278      4.747147
  C      -5.913725     -0.482714      5.107452
  C      -6.872347     -4.676599      8.477084
  H     -10.445386      0.984889      5.701021
  H     -11.124790      0.474045      7.248877
  H     -11.749705      1.950285      6.447495
  H      -8.619276      0.563095      7.403654
  H      -6.561256      0.073691      8.071988
  H      -4.362792      0.844620      8.939518
  H      -5.984798      7.212684      8.515927
  H      -7.514082      6.302693      8.463597
  H      -8.194372      5.356757      6.344392
  H      -7.537218      4.066290      4.291632
  H      -3.983496      5.948355      7.172730
  H      -8.113107      4.057885      8.489715
  H       1.136376     -3.066287      8.018808
  H      -0.316816     -2.523126      8.908150
  H       0.014259     -4.264158      8.705290
  H       0.473480     -4.750723      6.284449
  H       0.863752     -5.707642      4.253228
  H       0.105339     -6.163864      1.922989
  H      -2.801658     -2.945468      0.531513
  H      -4.549836     -3.301348      0.520125
  H      -6.196225     -1.518276      0.992851
  H      -6.638616      0.827879      1.731285
  H      -1.978554     -0.798465      1.606158
  H      -2.610435     -3.234360      4.877158
  H      -6.127676     -7.952431     13.088683
  H      -5.316876     -6.400216     12.726682
  H      -7.059709     -6.442387     12.965934
  H      -6.520583     -5.254322     10.858761
  H      -6.820304     -8.080773      8.447098
  H      -7.210002     -7.633386      6.008898
  H      -8.264703     -2.950441      4.905261
  H      -6.530654     -3.125519      4.685342
  H      -9.228232     -0.761617      4.398443
  H      -8.790804      1.617827      3.764164
  H      -5.065034     -1.088214      5.423168
  H      -6.782187     -3.816189      9.145312
  N      -4.411535      4.089483      2.028046
  H      -5.033640      4.290145      1.236914
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.327432837376
  N      -3.318295      4.459593      4.879280
  Mo     -3.982071      3.066948      3.428612
  N      -4.530481      1.520100      4.830458
  C      -3.512654      0.786645      5.585147
  C      -2.388973      1.687129      6.063906
  N      -1.727805      2.324909      4.930132
  C      -1.082105      3.602975      5.202524
  C      -2.115541      4.625858      5.658430
  C      -0.899691      1.424375      4.131367
  C      -1.133104      1.735422      2.649618
  N      -2.545875      1.872464      2.426633
  H      -1.693939      5.643750      5.554051
  H      -2.333391      4.491078      6.733946
  H      -0.623122      3.941548      4.260861
  H      -0.274651      3.516136      5.955976
  H      -0.685951      0.951911      2.015950
  H      -0.638303      2.684517      2.380853
  H      -1.214516      0.389046      4.328353
  H       0.170154      1.504579      4.404475
  H      -3.961633      0.323763      6.479204
  H      -3.100873     -0.048959      4.985047
  H      -2.815380      2.469801      6.705596
  H      -1.681079      1.096503      6.681338
  C     -10.856069      1.334012      6.574239
  C      -9.845005      2.201621      7.302473
  O     -10.057951      3.405961      7.591667
  N      -8.693391      1.517305      7.625016
  C      -7.498978      1.995104      8.197377
  C      -6.438718      1.077333      8.331605
  C      -5.211493      1.478297      8.858652
  C      -5.037465      2.795987      9.239738
  F      -3.797642      3.175779      9.680079
  C      -6.072975      3.739183      9.107927
  C      -5.859722      5.200217      9.392432
  O      -5.198386      5.623010     10.365265
  C      -6.448284      6.176409      8.352501
  C      -6.123575      5.696241      6.960853
  C      -7.136254      5.231835      6.108115
  C      -6.779549      4.522137      4.963347
  N      -5.505920      4.297023      4.646826
  C      -4.506879      4.834201      5.402421
  C      -4.788419      5.548874      6.584761
  C      -7.308181      3.313185      8.592725
  C       0.043000     -3.318440      8.192318
  C      -0.765397     -3.290319      6.912641
  O      -1.698515     -2.509252      6.731872
  N      -0.350476     -4.220658      5.978220
  C      -0.828237     -4.434856      4.674801
  C      -0.074513     -5.263611      3.824777
  C      -0.486509     -5.508031      2.521869
  C      -1.642609     -4.898108      2.054074
  F      -2.036669     -5.160284      0.780415
  C      -2.423907     -4.080776      2.870155
  C      -3.685108     -3.405728      2.435155
  O      -4.609897     -3.286084      3.226937
  C      -3.745328     -2.766449      1.041957
  C      -4.036981     -1.298340      1.238169
  C      -5.357016     -0.827551      1.233382
  C      -5.605431      0.468294      1.653239
  N      -4.635001      1.290419      2.037876
  C      -3.331028      0.878357      1.972629
  C      -3.001729     -0.434764      1.574024
  C      -2.015389     -3.873272      4.195722
  C      -6.064723     -6.835165     12.642693
  C      -6.366157     -7.134104     11.155995
  O      -6.393950     -8.268497     10.707298
  N      -6.565320     -6.006483     10.378971
  C      -6.804208     -5.891484      8.993821
  C      -6.892494     -6.990790      8.134905
  C      -7.093147     -6.773956      6.782346
  C      -7.205679     -5.483925      6.280336
  F      -7.398768     -5.350818      4.952418
  C      -7.130460     -4.363380      7.102885
  C      -7.209177     -2.923026      6.684088
  O      -7.202468     -2.056455      7.536602
  C      -7.289946     -2.570416      5.224269
  C      -7.155262     -1.103210      4.934127
  C      -8.222304     -0.342185      4.436662
  C      -7.961597      0.984099      4.091078
  N      -6.774554      1.581443      4.212228
  C      -5.738429      0.872860      4.736457
  C      -5.920128     -0.488995      5.096586
  C      -6.932866     -4.606953      8.462761
  H     -10.441258      1.005608      5.607692
  H     -11.109883      0.420222      7.138840
  H     -11.760655      1.929017      6.412520
  H      -8.636006      0.555592      7.286831
  H      -6.577322      0.054661      8.001827
  H      -4.370977      0.783335      8.949844
  H      -6.013766      7.162101      8.576199
  H      -7.540916      6.245220      8.488369
  H      -8.187447      5.332529      6.374710
  H      -7.529295      4.064978      4.317029
  H      -3.984828      5.904481      7.228991
  H      -8.126036      4.014384      8.479961
  H       1.104068     -3.093401      7.989446
  H      -0.360519     -2.570333      8.881971
  H      -0.011497     -4.308667      8.664838
  H       0.458276     -4.780196      6.235999
  H       0.845106     -5.724210      4.189797
  H       0.078464     -6.166407      1.863862
  H      -2.801205     -2.915259      0.504798
  H      -4.551782     -3.259137      0.474461
  H      -6.183724     -1.480551      0.965053
  H      -6.620758      0.856555      1.718933
  H      -1.970485     -0.785324      1.606216
  H      -2.625803     -3.251377      4.841097
  H      -5.923355     -7.780206     13.186558
  H      -5.128672     -6.235003     12.738012
  H      -6.904731     -6.266780     13.118566
  H      -6.512273     -5.124556     10.874222
  H      -6.793260     -7.995553      8.537541
  H      -7.159287     -7.610059      6.100180
  H      -8.227882     -2.981427      4.837288
  H      -6.507729     -3.121342      4.698767
  H      -9.212568     -0.778520      4.285233
  H      -8.763292      1.603608      3.672885
  H      -5.079098     -1.089982      5.435422
  H      -6.863574     -3.732864      9.104809
  N      -4.387105      4.096974      2.079064
  H      -4.999304      4.298154      1.306607
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.330216733407
  N      -3.323737      4.464294      4.846060
  Mo     -3.986690      3.075426      3.392882
  N      -4.536923      1.528117      4.807245
  C      -3.519723      0.794433      5.562602
  C      -2.395166      1.693210      6.042346
  N      -1.729522      2.327971      4.908103
  C      -1.084821      3.606073      5.177441
  C      -2.119730      4.630407      5.627073
  C      -0.900439      1.424955      4.112696
  C      -1.128803      1.734309      2.629544
  N      -2.543956      1.874588      2.398898
  H      -1.694107      5.646361      5.521079
  H      -2.341396      4.498108      6.704730
  H      -0.624945      3.940191      4.235205
  H      -0.276261      3.523324      5.933154
  H      -0.679560      0.947725      1.999705
  H      -0.627967      2.681491      2.358710
  H      -1.219275      0.392167      4.310133
  H       0.171650      1.501302      4.390038
  H      -3.972674      0.333523      6.458920
  H      -3.105066     -0.042921      4.964194
  H      -2.823170      2.476973      6.681791
  H      -1.688834      1.102068      6.663759
  C     -10.834917      1.338092      6.652992
  C      -9.794177      2.172977      7.376470
  O      -9.947922      3.363156      7.633214
  N      -8.666797      1.479934      7.699095
  C      -7.464010      1.974542      8.251415
  C      -6.394245      1.066253      8.378800
  C      -5.158570      1.508891      8.859785
  C      -4.993609      2.860206      9.210863
  F      -3.758263      3.273853      9.586442
  C      -6.036690      3.790859      9.095742
  C      -5.821508      5.258789      9.350879
  O      -5.144077      5.671683     10.281556
  C      -6.429576      6.223145      8.309386
  C      -6.129582      5.721163      6.918504
  C      -7.142715      5.250672      6.068278
  C      -6.784243      4.535712      4.926734
  N      -5.511611      4.306683      4.610994
  C      -4.513781      4.843947      5.364471
  C      -4.796589      5.564523      6.542648
  C      -7.279652      3.327008      8.620625
  C      -0.082927     -3.273672      8.270998
  C      -0.856610     -3.246341      6.962257
  O      -1.776792     -2.465053      6.745214
  N      -0.424121     -4.182881      6.044587
  C      -0.871869     -4.404530      4.726877
  C      -0.093403     -5.235689      3.895966
  C      -0.474367     -5.488551      2.578390
  C      -1.624698     -4.887259      2.081339
  F      -1.987879     -5.158665      0.796055
  C      -2.432256     -4.071148      2.882108
  C      -3.695862     -3.412104      2.422000
  O      -4.648245     -3.312825      3.205096
  C      -3.733652     -2.769917      1.020836
  C      -4.036738     -1.304886      1.204437
  C      -5.358699     -0.834917      1.181648
  C      -5.607212      0.468952      1.601359
  N      -4.635894      1.293686      1.998748
  C      -3.333450      0.882535      1.943615
  C      -3.004554     -0.436153      1.550768
  C      -2.051944     -3.852540      4.218512
  C      -6.156575     -6.993517     12.571969
  C      -6.350567     -7.238862     11.099804
  O      -6.386930     -8.364981     10.600887
  N      -6.503041     -6.079710     10.374247
  C      -6.718573     -5.929135      8.999919
  C      -6.828804     -7.016043      8.112461
  C      -7.056971     -6.777108      6.759483
  C      -7.170340     -5.476665      6.285897
  F      -7.417725     -5.320091      4.949988
  C      -7.061747     -4.367182      7.139215
  C      -7.154775     -2.925783      6.735880
  O      -7.133547     -2.070540      7.585771
  C      -7.278415     -2.566659      5.266674
  C      -7.154709     -1.097632      4.969162
  C      -8.231694     -0.339512      4.495116
  C      -7.978989      0.985951      4.133293
  N      -6.792534      1.586048      4.219547
  C      -5.745466      0.883278      4.726158
  C      -5.918967     -0.477966      5.099543
  C      -6.837063     -4.631773      8.500444
  H     -10.428754      0.984110      5.688372
  H     -11.117863      0.450547      7.244577
  H     -11.720298      1.948351      6.468051
  H      -8.624894      0.509619      7.371423
  H      -6.529508      0.021606      8.064965
  H      -4.310532      0.822031      8.935810
  H      -5.984803      7.208884      8.508959
  H      -7.517383      6.299006      8.469100
  H      -8.193713      5.355561      6.333653
  H      -7.530203      4.078694      4.279737
  H      -3.992079      5.923985      7.184079
  H      -8.114126      4.019534      8.509926
  H       0.983406     -3.062065      8.097961
  H      -0.493128     -2.515486      8.942474
  H      -0.155847     -4.262049      8.750233
  H       0.375587     -4.742341      6.328543
  H       0.820398     -5.690063      4.285669
  H       0.110707     -6.147112      1.935164
  H      -2.779790     -2.906693      0.499779
  H      -4.524846     -3.270912      0.442612
  H      -6.183637     -1.488512      0.902539
  H      -6.621067      0.858882      1.652371
  H      -1.974113     -0.785687      1.595018
  H      -2.683159     -3.230648      4.849811
  H      -6.073779     -7.960059     13.072916
  H      -5.255473     -6.407600     12.754449
  H      -6.996011     -6.429481     12.990286
  H      -6.458549     -5.207384     10.897978
  H      -6.742323     -8.031109      8.490961
  H      -7.156896     -7.605510      6.050864
  H      -8.239554     -2.973418      4.903393
  H      -6.503802     -3.119554      4.709020
  H      -9.221930     -0.777290      4.369533
  H      -8.790429      1.601848      3.729716
  H      -5.072032     -1.075147      5.429054
  H      -6.756168     -3.766557      9.164171
  N      -4.396521      4.104274      2.039917
  H      -5.027526      4.310578      1.256423
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.329779973431
  N      -3.303007      4.450739      4.847682
  Mo     -3.977589      3.058109      3.394934
  N      -4.536532      1.508162      4.807923
  C      -3.516684      0.780913      5.558505
  C      -2.389945      1.677667      6.033882
  N      -1.721829      2.309554      4.900628
  C      -1.068293      3.585736      5.166573
  C      -2.094509      4.612639      5.619513
  C      -0.898679      1.404427      4.104299
  C      -1.128972      1.709225      2.624926
  N      -2.540556      1.851128      2.400195
  H      -1.664708      5.625107      5.512086
  H      -2.307837      4.483735      6.695863
  H      -0.606240      3.915159      4.224776
  H      -0.258899      3.502917      5.921020
  H      -0.685206      0.920878      1.995751
  H      -0.629739      2.652240      2.352052
  H      -1.218890      0.374744      4.302169
  H       0.169974      1.479670      4.377141
  H      -3.964089      0.317509      6.452582
  H      -3.103457     -0.053726      4.961041
  H      -2.810905      2.462222      6.674027
  H      -1.685565      1.086174      6.650847
  C     -10.812263      1.330847      6.665898
  C      -9.786529      2.183267      7.374945
  O      -9.972065      3.364796      7.608577
  N      -8.631087      1.505118      7.712067
  C      -7.439427      2.004671      8.246889
  C      -6.378525      1.100691      8.380409
  C      -5.153819      1.530036      8.860216
  C      -4.983491      2.861125      9.209278
  F      -3.751966      3.259753      9.606335
  C      -6.013485      3.789876      9.086526
  C      -5.792085      5.242180      9.344731
  O      -5.132307      5.634745     10.280077
  C      -6.400048      6.212771      8.318580
  C      -6.106796      5.713669      6.924369
  C      -7.125460      5.246068      6.073614
  C      -6.769329      4.531122      4.933464
  N      -5.497308      4.299741      4.617193
  C      -4.494152      4.833957      5.367193
  C      -4.772266      5.556042      6.546421
  C      -7.252391      3.342317      8.604267
  C      -0.153374     -3.169398      8.284108
  C      -0.925952     -3.170525      6.982816
  O      -1.866886     -2.411489      6.766144
  N      -0.463670     -4.102482      6.072806
  C      -0.896341     -4.344770      4.761283
  C      -0.091318     -5.162740      3.940065
  C      -0.456138     -5.431452      2.626165
  C      -1.617887     -4.860188      2.122482
  F      -1.960776     -5.144220      0.837528
  C      -2.449856     -4.054482      2.910538
  C      -3.721356     -3.418173      2.439313
  O      -4.654294     -3.275402      3.206622
  C      -3.772385     -2.806336      1.040293
  C      -4.063648     -1.330704      1.214768
  C      -5.392682     -0.847981      1.206084
  C      -5.629252      0.465904      1.626693
  N      -4.639518      1.285677      2.011637
  C      -3.336209      0.861523      1.946357
  C      -3.016767     -0.464439      1.549670
  C      -2.084305     -3.821935      4.244705
  C      -6.106465     -7.001120     12.555587
  C      -6.350049     -7.270568     11.076022
  O      -6.362348     -8.407039     10.589873
  N      -6.530126     -6.117127     10.337138
  C      -6.753703     -5.967079      8.957846
  C      -6.858425     -7.054927      8.060426
  C      -7.068938     -6.807386      6.709629
  C      -7.178724     -5.500511      6.245722
  F      -7.379446     -5.333732      4.922504
  C      -7.080211     -4.391082      7.105702
  C      -7.159390     -2.938471      6.718734
  O      -7.069149     -2.070945      7.623033
  C      -7.299079     -2.574377      5.244380
  C      -7.158060     -1.107794      4.953182
  C      -8.236710     -0.343138      4.484837
  C      -7.978852      0.981955      4.122961
  N      -6.788295      1.575300      4.212740
  C      -5.739805      0.866855      4.720327
  C      -5.916278     -0.494935      5.083596
  C      -6.868114     -4.664481      8.465243
  H     -10.407945      0.980784      5.711990
  H     -11.072424      0.448208      7.262397
  H     -11.710655      1.931527      6.480030
  H      -8.570049      0.540461      7.409576
  H      -6.517073      0.061250      8.075421
  H      -4.322323      0.836019      8.936749
  H      -5.959244      7.197042      8.515910
  H      -7.485285      6.286017      8.484155
  H      -8.176897      5.353412      6.342418
  H      -7.514420      4.071888      4.284015
  H      -3.963991      5.911960      7.187770
  H      -8.078953      4.033436      8.491032
  H       0.906721     -2.930031      8.108725
  H      -0.589049     -2.417083      8.953224
  H      -0.201429     -4.156870      8.768247
  H       0.349878     -4.638402      6.359400
  H       0.831240     -5.593011      4.336015
  H       0.150862     -6.079304      1.987995
  H      -2.824166     -2.967791      0.512249
  H      -4.575897     -3.304941      0.479532
  H      -6.229594     -1.498717      0.941784
  H      -6.648698      0.865901      1.696183
  H      -1.983567     -0.823027      1.587485
  H      -2.733565     -3.213533      4.870388
  H      -5.985642     -7.956552     13.077640
  H      -5.195822     -6.393664     12.696141
  H      -6.953834     -6.452732     12.998943
  H      -6.485899     -5.240813     10.859163
  H      -6.769432     -8.072217      8.433676
  H      -7.148872     -7.632602      6.001423
  H      -8.274410     -2.959701      4.887751
  H      -6.541439     -3.147276      4.670384
  H      -9.230425     -0.777439      4.360551
  H      -8.791312      1.602452      3.721296
  H      -5.069042     -1.098921      5.411981
  H      -6.788386     -3.800727      9.133876
  N      -4.386368      4.101039      2.028531
  H      -5.013747      4.319628      1.237903
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.331908469811
  N      -3.302417      4.437032      4.878218
  Mo     -3.975167      3.058200      3.413247
  N      -4.523638      1.499735      4.812089
  C      -3.505045      0.766728      5.561353
  C      -2.380191      1.662734      6.042453
  N      -1.716637      2.302650      4.913241
  C      -1.068506      3.581441      5.186333
  C      -2.096655      4.602869      5.648154
  C      -0.896407      1.404178      4.107506
  C      -1.130823      1.722537      2.631379
  N      -2.539688      1.863617      2.410574
  H      -1.675200      5.620092      5.544197
  H      -2.306536      4.467485      6.722996
  H      -0.611998      3.921882      4.244500
  H      -0.257937      3.494969      5.937459
  H      -0.688214      0.941889      1.992217
  H      -0.635164      2.669448      2.369129
  H      -1.214177      0.370582      4.297964
  H       0.170895      1.479135      4.377309
  H      -3.951076      0.300146      6.453070
  H      -3.094017     -0.066540      4.958569
  H      -2.801984      2.444075      6.687598
  H      -1.675613      1.068449      6.656100
  C     -10.811164      1.301820      6.610571
  C      -9.795116      2.158764      7.343611
  O     -10.007401      3.351369      7.619191
  N      -8.632120      1.477248      7.668274
  C      -7.440680      1.961688      8.228765
  C      -6.376916      1.046985      8.362899
  C      -5.155727      1.455218      8.873141
  C      -4.987861      2.774425      9.244208
  F      -3.753586      3.159288      9.672098
  C      -6.022730      3.714422      9.114908
  C      -5.808574      5.168599      9.395452
  O      -5.142246      5.558406     10.336658
  C      -6.403979      6.149909      8.367835
  C      -6.100815      5.669343      6.971657
  C      -7.121087      5.207759      6.121044
  C      -6.768577      4.503018      4.970417
  N      -5.494924      4.278309      4.649206
  C      -4.490672      4.811055      5.404136
  C      -4.767097      5.521416      6.589770
  C      -7.255318      3.284291      8.610961
  C      -0.199763     -3.193322      8.243294
  C      -0.970516     -3.185233      6.943388
  O      -1.900371     -2.411511      6.722905
  N      -0.519050     -4.122206      6.038280
  C      -0.947675     -4.355021      4.725204
  C      -0.147541     -5.176155      3.910107
  C      -0.502701     -5.433021      2.593321
  C      -1.649912     -4.845057      2.078328
  F      -1.987256     -5.119642      0.791559
  C      -2.478756     -4.038397      2.860573
  C      -3.736987     -3.389862      2.377076
  O      -4.703668     -3.293839      3.133410
  C      -3.753040     -2.751613      0.983360
  C      -4.036633     -1.285911      1.185104
  C      -5.353854     -0.809987      1.174741
  C      -5.599447      0.481443      1.609132
  N      -4.627783      1.292713      2.010228
  C      -3.326099      0.878064      1.945463
  C      -3.001422     -0.431412      1.536544
  C      -2.125992     -3.818212      4.199783
  C      -6.107850     -6.825701     12.630580
  C      -6.305529     -7.135744     11.165509
  O      -6.296666     -8.279574     10.723357
  N      -6.498891     -6.010245     10.388879
  C      -6.719107     -5.899635      9.002384
  C      -6.801226     -7.006282      8.131253
  C      -7.025231     -6.793613      6.767285
  C      -7.161325     -5.501932      6.267135
  F      -7.392120     -5.372494      4.926569
  C      -7.082622     -4.373942      7.103139
  C      -7.187822     -2.931842      6.682808
  O      -7.198748     -2.053386      7.548042
  C      -7.263358     -2.588437      5.217239
  C      -7.135858     -1.123675      4.922773
  C      -8.207819     -0.368595      4.423605
  C      -7.952968      0.958873      4.073726
  N      -6.767199      1.559398      4.192371
  C      -5.726568      0.854256      4.717278
  C      -5.903741     -0.505852      5.081827
  C      -6.864353     -4.613289      8.473708
  H     -10.401344      0.983133      5.643216
  H     -11.068752      0.392715      7.176975
  H     -11.711812      1.900263      6.449523
  H      -8.567978      0.516854      7.342865
  H      -6.513707      0.016810      8.040984
  H      -4.316531      0.759377      8.958254
  H      -5.962592      7.133288      8.582881
  H      -7.493533      6.221470      8.521987
  H      -8.172052      5.307557      6.393706
  H      -7.519470      4.047384      4.320639
  H      -3.958815      5.875776      7.232284
  H      -8.078331      3.984144      8.495666
  H       0.865057     -2.973751      8.072322
  H      -0.623774     -2.435826      8.904967
  H      -0.268452     -4.172453      8.729720
  H       0.287035     -4.668330      6.328522
  H       0.765545     -5.618424      4.312908
  H       0.099392     -6.084584      1.960296
  H      -2.797493     -2.903496      0.468733
  H      -4.547651     -3.233108      0.394711
  H      -6.179633     -1.455521      0.894434
  H      -6.612221      0.871204      1.673388
  H      -1.973351     -0.785381      1.571781
  H      -2.772562     -3.205556      4.818868
  H      -5.989854     -7.765640     13.176154
  H      -5.213563     -6.204538     12.778825
  H      -6.964641     -6.277783     13.032755
  H      -6.478991     -5.125027     10.882223
  H      -6.693298     -8.011799      8.530687
  H      -7.099001     -7.635161      6.074882
  H      -8.199029     -3.003634      4.827560
  H      -6.477947     -3.142162      4.693425
  H      -9.195903     -0.809749      4.274406
  H      -8.759422      1.574536      3.654730
  H      -5.060440     -1.104530      5.426293
  H      -6.803285     -3.735502      9.122288
  N      -4.386093      4.108547      2.063389
  H      -5.018143      4.331304      1.292003
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.329598354315
  N      -3.300247      4.439902      4.842604
  Mo     -3.968909      3.064458      3.383739
  N      -4.518341      1.518181      4.788774
  C      -3.502473      0.779305      5.546273
  C      -2.374895      1.673858      6.030181
  N      -1.702343      2.305409      4.897299
  C      -1.056077      3.581189      5.166375
  C      -2.092341      4.609279      5.618838
  C      -0.879953      1.397498      4.098644
  C      -1.109561      1.715316      2.613144
  N      -2.527170      1.867263      2.385508
  H      -1.669658      5.626730      5.506908
  H      -2.310407      4.479602      6.699044
  H      -0.597613      3.915890      4.222210
  H      -0.246211      3.495626      5.920279
  H      -0.666573      0.927115      1.979439
  H      -0.601970      2.661972      2.343362
  H      -1.207521      0.364503      4.295924
  H       0.195821      1.464351      4.373257
  H      -3.957076      0.319607      6.442641
  H      -3.090302     -0.059880      4.947756
  H      -2.803782      2.460516      6.668025
  H      -1.673577      1.077791      6.656890
  C     -10.759604      1.195173      6.660934
  C      -9.742202      2.068002      7.366624
  O      -9.934767      3.267545      7.614962
  N      -8.598643      1.399965      7.686851
  C      -7.403661      1.917388      8.246562
  C      -6.326064      1.026374      8.373118
  C      -5.098481      1.482624      8.863666
  C      -4.946956      2.829440      9.224369
  F      -3.716170      3.258890      9.608919
  C      -5.998960      3.744198      9.109636
  C      -5.799342      5.216620      9.373677
  O      -5.143895      5.655084     10.336459
  C      -6.402797      6.176551      8.327166
  C      -6.093011      5.687857      6.933850
  C      -7.107712      5.226969      6.083478
  C      -6.755467      4.517850      4.936173
  N      -5.485142      4.286558      4.615962
  C      -4.485038      4.818706      5.369203
  C      -4.761988      5.534406      6.552011
  C      -7.233731      3.265967      8.625493
  C      -0.269419     -3.155022      8.326390
  C      -1.013491     -3.140533      6.993899
  O      -1.947123     -2.375126      6.760651
  N      -0.546683     -4.074361      6.083721
  C      -0.965680     -4.312297      4.756700
  C      -0.160856     -5.138126      3.954384
  C      -0.516272     -5.416154      2.639193
  C      -1.667321     -4.842599      2.112631
  F      -2.006228     -5.137761      0.829699
  C      -2.498780     -4.030777      2.881684
  C      -3.761026     -3.399002      2.387065
  O      -4.714481     -3.286668      3.143629
  C      -3.779658     -2.767132      0.984598
  C      -4.053052     -1.290491      1.166493
  C      -5.369875     -0.801795      1.144499
  C      -5.604429      0.500436      1.570719
  N      -4.624246      1.308595      1.978800
  C      -3.323177      0.882715      1.919010
  C      -3.006951     -0.437412      1.516811
  C      -2.146236     -3.787845      4.218433
  C      -6.126858     -6.964272     12.583066
  C      -6.346763     -7.211975     11.098770
  O      -6.369587     -8.334107     10.604474
  N      -6.519358     -6.057653     10.367091
  C      -6.724761     -5.912202      8.992130
  C      -6.795432     -6.997832      8.115432
  C      -6.994005     -6.762192      6.767377
  C      -7.124585     -5.465615      6.286936
  F      -7.333029     -5.312635      4.957267
  C      -7.061907     -4.358019      7.128550
  C      -7.178303     -2.919828      6.719744
  O      -7.183831     -2.068629      7.574196
  C      -7.303105     -2.560349      5.240723
  C      -7.165149     -1.091633      4.942153
  C      -8.231363     -0.321158      4.471947
  C      -7.966252      1.002299      4.117916
  N      -6.774015      1.591244      4.205617
  C      -5.734354      0.876606      4.705988
  C      -5.922904     -0.485201      5.074188
  C      -6.860087     -4.618876      8.486005
  H     -10.349305      0.835291      5.705090
  H     -11.008152      0.310967      7.258387
  H     -11.666454      1.782396      6.473551
  H      -8.539652      0.426133      7.359588
  H      -6.454108     -0.014499      8.053309
  H      -4.241371      0.814411      8.943600
  H      -5.966354      7.162559      8.540251
  H      -7.492124      6.247854      8.475781
  H      -8.156920      5.330721      6.352708
  H      -7.506112      4.067895      4.291020
  H      -3.956321      5.889272      7.191624
  H      -8.070520      3.944810      8.518412
  H       0.798418     -2.919339      8.175181
  H      -0.709218     -2.404550      8.996800
  H      -0.338090     -4.152574      8.802511
  H       0.257456     -4.619621      6.387281
  H       0.752354     -5.572971      4.367412
  H       0.087547     -6.073665      2.020352
  H      -2.823271     -2.930228      0.472023
  H      -4.585595     -3.249673      0.403441
  H      -6.203821     -1.444899      0.860295
  H      -6.613338      0.903591      1.621380
  H      -1.979435     -0.801712      1.561046
  H      -2.799752     -3.170833      4.825861
  H      -6.021727     -7.931493     13.086116
  H      -5.216240     -6.376069     12.751591
  H      -6.972811     -6.402020     13.025181
  H      -6.487548     -5.186887     10.887987
  H      -6.692024     -8.009738      8.499480
  H      -7.054202     -7.589180      6.068263
  H      -8.276393     -2.960018      4.879802
  H      -6.528996     -3.119538      4.673681
  H      -9.225225     -0.748001      4.347283
  H      -8.770916      1.628270      3.723307
  H      -5.084136     -1.089896      5.402636
  H      -6.811358     -3.754587      9.141890
  N      -4.377185      4.101325      2.046880
  H      -5.014550      4.307408      1.285168
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.333636319287
  N      -3.288147      4.413012      4.867816
  Mo     -3.965497      3.051031      3.392522
  N      -4.521694      1.486750      4.784991
  C      -3.506311      0.746939      5.533422
  C      -2.378507      1.635023      6.022652
  N      -1.705383      2.275324      4.898585
  C      -1.053100      3.548072      5.175573
  C      -2.079039      4.571423      5.638192
  C      -0.888172      1.376786      4.090905
  C      -1.117021      1.704282      2.615224
  N      -2.528710      1.856335      2.388887
  H      -1.650914      5.586093      5.536823
  H      -2.290956      4.433320      6.714386
  H      -0.593643      3.887660      4.236265
  H      -0.242775      3.457839      5.927312
  H      -0.676769      0.922337      1.975442
  H      -0.610762      2.649402      2.356182
  H      -1.215671      0.345398      4.274833
  H       0.182849      1.441409      4.365304
  H      -3.958831      0.277455      6.422734
  H      -3.093349     -0.084805      4.929109
  H      -2.799950      2.414981      6.668196
  H      -1.679394      1.034178      6.638658
  C     -10.754705      1.253806      6.667316
  C      -9.725974      2.097304      7.394955
  O      -9.908463      3.281055      7.665957
  N      -8.576583      1.415954      7.703535
  C      -7.383651      1.913323      8.253557
  C      -6.310112      1.009631      8.380521
  C      -5.083834      1.445546      8.873168
  C      -4.927779      2.783594      9.237438
  F      -3.697900      3.189688      9.637634
  C      -5.971932      3.710846      9.119990
  C      -5.766507      5.173142      9.392213
  O      -5.100198      5.577772     10.334213
  C      -6.374842      6.146732      8.361605
  C      -6.081491      5.657382      6.964698
  C      -7.101819      5.199291      6.113681
  C      -6.751354      4.496870      4.962733
  N      -5.480125      4.267418      4.639597
  C      -4.475318      4.792219      5.394133
  C      -4.749491      5.501431      6.581459
  C      -7.208104      3.254915      8.629991
  C      -0.410085     -3.056357      8.327746
  C      -1.138698     -3.079207      7.000826
  O      -2.068209     -2.324659      6.734003
  N      -0.645172     -4.019691      6.121035
  C      -1.028548     -4.273220      4.791715
  C      -0.186325     -5.085000      4.002551
  C      -0.496706     -5.359693      2.669934
  C      -1.642486     -4.801020      2.117476
  F      -1.933359     -5.089913      0.815555
  C      -2.512562     -4.006453      2.875639
  C      -3.773445     -3.389701      2.356667
  O      -4.750941     -3.289024      3.094080
  C      -3.771363     -2.761573      0.956639
  C      -4.050287     -1.291004      1.144745
  C      -5.369036     -0.804431      1.126368
  C      -5.604640      0.496175      1.566133
  N      -4.622774      1.300649      1.978342
  C      -3.323138      0.877508      1.915330
  C      -3.007268     -0.439496      1.502810
  C      -2.202151     -3.766016      4.226959
  C      -6.052333     -6.870309     12.593005
  C      -6.280552     -7.159904     11.117086
  O      -6.265688     -8.295504     10.651140
  N      -6.489096     -6.024674     10.358669
  C      -6.716874     -5.904717      8.976809
  C      -6.799123     -7.007923      8.104106
  C      -7.016959     -6.792992      6.749131
  C      -7.149737     -5.501188      6.258865
  F      -7.364832     -5.367267      4.929521
  C      -7.074221     -4.376802      7.095252
  C      -7.184418     -2.939529      6.678669
  O      -7.172537     -2.066304      7.541412
  C      -7.284202     -2.596491      5.206266
  C      -7.148257     -1.130368      4.905537
  C      -8.217801     -0.368326      4.417107
  C      -7.956742      0.958619      4.065219
  N      -6.768989      1.554482      4.172658
  C      -5.728093      0.845721      4.689317
  C      -5.910773     -0.515974      5.053899
  C      -6.860324     -4.617690      8.457832
  H     -10.350759      0.932136      5.693616
  H     -11.013109      0.346043      7.239714
  H     -11.654938      1.852413      6.507413
  H      -8.517924      0.451642      7.375999
  H      -6.443107     -0.028568      8.061707
  H      -4.236691      0.759112      8.949472
  H      -5.931361      7.132061      8.566077
  H      -7.462770      6.219853      8.526043
  H      -8.151801      5.303985      6.386505
  H      -7.501610      4.048724      4.312153
  H      -3.939887      5.852089      7.222879
  H      -8.043492      3.945094      8.519601
  H       0.657049     -2.831956      8.186697
  H      -0.858139     -2.290538      8.959525
  H      -0.482093     -4.027061      8.829791
  H       0.159855     -4.548038      6.443485
  H       0.724494     -5.504451      4.435339
  H       0.140395     -6.001692      2.055605
  H      -2.810772     -2.921724      0.453457
  H      -4.563617     -3.243108      0.366526
  H      -6.201578     -1.445182      0.839962
  H      -6.617085      0.897586      1.626625
  H      -1.980030     -0.802540      1.545184
  H      -2.883011     -3.162425      4.824631
  H      -5.912844     -7.817506     13.126538
  H      -5.156527     -6.242913     12.730553
  H      -6.912400     -6.334318     13.027141
  H      -6.466984     -5.142558     10.864637
  H      -6.690479     -8.014316      8.497822
  H      -7.085657     -7.632467      6.055873
  H      -8.241792     -2.999908      4.832595
  H      -6.510331     -3.160384      4.661490
  H      -9.208759     -0.803509      4.276794
  H      -8.762591      1.579389      3.655465
  H      -5.070352     -1.117507      5.397635
  H      -6.798572     -3.740887      9.109416
  N      -4.375314      4.111028      2.056087
  H      -5.017630      4.342678      1.292463
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.330650528429
  N      -3.265269      4.406748      4.879503
  Mo     -3.947640      3.038943      3.405456
  N      -4.515688      1.478657      4.798067
  C      -3.504277      0.740677      5.552727
  C      -2.374480      1.626505      6.040176
  N      -1.692211      2.257482      4.914763
  C      -1.031962      3.528403      5.189421
  C      -2.054703      4.562956      5.647610
  C      -0.879072      1.348963      4.110388
  C      -1.102074      1.674521      2.631010
  N      -2.511768      1.836730      2.405845
  H      -1.622938      5.575750      5.540335
  H      -2.265951      4.433552      6.725510
  H      -0.565797      3.860986      4.248120
  H      -0.224476      3.436748      5.945668
  H      -0.666872      0.886975      1.993386
  H      -0.591999      2.615174      2.368232
  H      -1.215106      0.319313      4.296739
  H       0.190710      1.405195      4.383561
  H      -3.957892      0.276270      6.442685
  H      -3.094157     -0.095966      4.954554
  H      -2.794236      2.414104      6.681147
  H      -1.682207      1.023264      6.662596
  C     -10.769170      1.223227      6.629218
  C      -9.761560      2.098655      7.338172
  O      -9.984421      3.290868      7.595413
  N      -8.587428      1.432480      7.671297
  C      -7.401743      1.933195      8.228831
  C      -6.342601      1.029422      8.367508
  C      -5.123284      1.446540      8.880370
  C      -4.954475      2.765011      9.251270
  F      -3.721063      3.159606      9.690625
  C      -5.986747      3.695132      9.117193
  C      -5.770901      5.143808      9.400993
  O      -5.131381      5.530944     10.362225
  C      -6.359943      6.126192      8.377628
  C      -6.059030      5.648592      6.978848
  C      -7.080446      5.198923      6.123849
  C      -6.730771      4.498347      4.971905
  N      -5.460352      4.264171      4.650982
  C      -4.452826      4.786755      5.406815
  C      -4.725174      5.494530      6.595857
  C      -7.217726      3.257148      8.606780
  C      -0.436317     -3.025820      8.293038
  C      -1.158615     -3.043060      6.959907
  O      -2.131844     -2.320160      6.731606
  N      -0.636618     -3.963917      6.059557
  C      -1.027151     -4.229104      4.744261
  C      -0.185600     -5.041050      3.964601
  C      -0.518580     -5.348374      2.666366
  C      -1.679703     -4.812853      2.127478
  F      -1.995899     -5.138990      0.862334
  C      -2.542628     -4.008572      2.867609
  C      -3.809944     -3.404975      2.350517
  O      -4.782834     -3.302183      3.082499
  C      -3.812871     -2.779187      0.954888
  C      -4.068831     -1.297546      1.151862
  C      -5.387011     -0.792476      1.139503
  C      -5.608172      0.511285      1.581727
  N      -4.611630      1.303988      1.993745
  C      -3.313561      0.863201      1.928015
  C      -3.009762     -0.457878      1.510971
  C      -2.215349     -3.744210      4.194511
  C      -6.070108     -6.843999     12.597094
  C      -6.243711     -7.145907     11.137659
  O      -6.246032     -8.292811     10.676325
  N      -6.431101     -6.013059     10.377526
  C      -6.647814     -5.896572      8.995505
  C      -6.717743     -7.001749      8.121226
  C      -6.958607     -6.787499      6.756756
  C      -7.126275     -5.495440      6.258709
  F      -7.385366     -5.363496      4.916402
  C      -7.057079     -4.368965      7.098171
  C      -7.197942     -2.929421      6.674688
  O      -7.227516     -2.051958      7.542685
  C      -7.284837     -2.588301      5.205298
  C      -7.146346     -1.125597      4.904953
  C      -8.213822     -0.364191      4.403801
  C      -7.949662      0.961763      4.053942
  N      -6.760372      1.555709      4.173041
  C      -5.722244      0.843487      4.698860
  C      -5.908347     -0.514858      5.063909
  C      -6.816128     -4.609515      8.471076
  H     -10.363558      0.889816      5.673766
  H     -11.002767      0.328342      7.211715
  H     -11.682201      1.810370      6.459047
  H      -8.513765      0.468680      7.360604
  H      -6.485385      0.000841      8.048694
  H      -4.290901      0.754762      8.968953
  H      -5.919842      7.106496      8.591900
  H      -7.446096      6.200256      8.534036
  H      -8.130371      5.305214      6.397586
  H      -7.480942      4.050888      4.318466
  H      -3.914842      5.840719      7.239215
  H      -8.037972      3.947340      8.492063
  H       0.622351     -2.732628      8.150087
  H      -0.932697     -2.297110      8.971735
  H      -0.464043     -4.035470      8.761300
  H       0.185223     -4.475778      6.369593
  H       0.735029     -5.445315      4.389302
  H       0.110290     -6.000424      2.067175
  H      -2.857068     -2.956473      0.447854
  H      -4.619047     -3.245194      0.365370
  H      -6.230238     -1.424617      0.853603
  H      -6.619356      0.926399      1.647473
  H      -1.982854     -0.834477      1.549925
  H      -2.892098     -3.138728      4.784539
  H      -5.974944     -7.789326     13.128542
  H      -5.179718     -6.234095     12.770120
  H      -6.921343     -6.286541     12.983148
  H      -6.419159     -5.128483     10.879001
  H      -6.591116     -8.007687      8.518556
  H      -7.026716     -7.627907      6.061858
  H      -8.231206     -2.994196      4.825293
  H      -6.508182     -3.150087      4.672101
  H      -9.205390     -0.798947      4.255399
  H      -8.754544      1.583520      3.637751
  H      -5.069330     -1.118021      5.413478
  H      -6.768896     -3.734127      9.121730
  N      -4.351482      4.106552      2.057929
  H      -4.992634      4.343382      1.286162
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.334116699851
  N      -3.271298      4.400558      4.864442
  Mo     -3.953200      3.045467      3.385063
  N      -4.500401      1.480126      4.771296
  C      -3.484687      0.739368      5.519124
  C      -2.356060      1.627735      6.008447
  N      -1.683246      2.268252      4.884851
  C      -1.032217      3.542931      5.161899
  C      -2.059976      4.566650      5.628045
  C      -0.873507      1.367779      4.071763
  C      -1.107248      1.700409      2.596611
  N      -2.517326      1.856467      2.376843
  H      -1.639154      5.583898      5.519668
  H      -2.265161      4.432406      6.705277
  H      -0.576541      3.885742      4.220082
  H      -0.219639      3.451794      5.911307
  H      -0.672051      0.920330      1.950855
  H      -0.602005      2.645496      2.340558
  H      -1.203444      0.336556      4.256636
  H       0.197194      1.428583      4.339634
  H      -3.933989      0.271312      6.409139
  H      -3.075500     -0.094232      4.914609
  H      -2.777686      2.408979      6.654853
  H      -1.658230      1.025691      6.624871
  C     -10.730999      1.181898      6.663693
  C      -9.715612      2.045381      7.382722
  O      -9.925613      3.232352      7.648335
  N      -8.550645      1.377182      7.698690
  C      -7.361338      1.881054      8.253413
  C      -6.290546      0.982140      8.379248
  C      -5.071796      1.410845      8.877744
  C      -4.914619      2.736303      9.247896
  F      -3.685141      3.140721      9.660564
  C      -5.956502      3.661302      9.127817
  C      -5.751631      5.117179      9.408278
  O      -5.098833      5.512608     10.357766
  C      -6.349118      6.096107      8.382134
  C      -6.054119      5.622624      6.981574
  C      -7.079142      5.171684      6.131972
  C      -6.734192      4.476686      4.973203
  N      -5.463418      4.249745      4.644489
  C      -4.454960      4.772776      5.399325
  C      -4.723606      5.474801      6.591452
  C      -7.186474      3.210722      8.633566
  C      -0.554652     -2.996631      8.352298
  C      -1.256424     -3.013009      7.004375
  O      -2.175978     -2.251254      6.718172
  N      -0.759218     -3.962748      6.141479
  C      -1.123147     -4.223570      4.809436
  C      -0.273117     -5.044394      4.051191
  C      -0.560694     -5.330377      2.720084
  C      -1.692651     -4.774237      2.136653
  F      -1.964334     -5.076943      0.837813
  C      -2.571801     -3.972186      2.863445
  C      -3.821992     -3.363918      2.310972
  O      -4.821042     -3.278229      3.022047
  C      -3.790618     -2.738087      0.911410
  C      -4.048411     -1.265001      1.106745
  C      -5.359520     -0.769661      1.083817
  C      -5.590923      0.521460      1.530448
  N      -4.610937      1.312644      1.956656
  C      -3.312677      0.883909      1.894110
  C      -3.002771     -0.427526      1.475536
  C      -2.285157     -3.719286      4.215104
  C      -6.076197     -6.843352     12.616530
  C      -6.269161     -7.141241     11.140392
  O      -6.251766     -8.283326     10.676454
  N      -6.466885     -6.007901     10.379052
  C      -6.664481     -5.891972      8.996220
  C      -6.702440     -6.996134      8.126982
  C      -6.901973     -6.782948      6.767834
  C      -7.066454     -5.493110      6.268643
  F      -7.273883     -5.362846      4.932400
  C      -7.034583     -4.367665      7.102198
  C      -7.181410     -2.929919      6.678122
  O      -7.226293     -2.055363      7.545144
  C      -7.271101     -2.590407      5.196166
  C      -7.133827     -1.126094      4.897868
  C      -8.200291     -0.361532      4.409039
  C      -7.938041      0.964109      4.059671
  N      -6.747271      1.555051      4.167148
  C      -5.708939      0.840812      4.679810
  C      -5.895676     -0.518742      5.045817
  C      -6.830648     -4.606162      8.470818
  H     -10.325824      0.857390      5.698333
  H     -10.974750      0.280383      7.241183
  H     -11.637810      1.771637      6.499837
  H      -8.481229      0.413410      7.379924
  H      -6.426449     -0.050174      8.056816
  H      -4.224967      0.730657      8.956673
  H      -5.907502      7.077358      8.600317
  H      -7.437151      6.169139      8.541573
  H      -8.128255      5.270986      6.410134
  H      -7.489635      4.030517      4.323785
  H      -3.911883      5.823767      7.231375
  H      -8.016650      3.898091      8.524024
  H       0.518335     -2.776288      8.237186
  H      -1.010514     -2.228832      8.979242
  H      -0.650405     -3.970503      8.852210
  H       0.035697     -4.495076      6.485401
  H       0.626564     -5.463026      4.509044
  H       0.081131     -5.981209      2.130371
  H      -2.824744     -2.910574      0.422355
  H      -4.585135     -3.202520      0.307765
  H      -6.191586     -1.401772      0.787470
  H      -6.597773      0.925695      1.586370
  H      -1.980222     -0.796751      1.518987
  H      -2.973394     -3.108887      4.788243
  H      -5.957621     -7.791043     13.148570
  H      -5.180480     -6.227032     12.780469
  H      -6.938674     -6.292763     13.026395
  H      -6.465053     -5.124490     10.882686
  H      -6.574555     -8.000817      8.525614
  H      -6.937004     -7.622231      6.077605
  H      -8.227236     -2.995273      4.815374
  H      -6.489387     -3.156139      4.651762
  H      -9.191156     -0.794104      4.269446
  H      -8.742880      1.587280      3.652866
  H      -5.056746     -1.122727      5.388140
  H      -6.807979     -3.730534      9.118128
  N      -4.365165      4.115450      2.053503
  H      -5.013741      4.351563      1.303942
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.330737786392
  N      -3.256556      4.372705      4.883113
  Mo     -3.943539      3.026421      3.396373
  N      -4.517545      1.457097      4.777106
  C      -3.510959      0.706928      5.533176
  C      -2.378819      1.582815      6.031817
  N      -1.688001      2.216375      4.911134
  C      -1.024633      3.481454      5.190665
  C      -2.043387      4.519507      5.651866
  C      -0.878862      1.307834      4.102103
  C      -1.097789      1.646372      2.624673
  N      -2.510559      1.820634      2.394718
  H      -1.604675      5.530408      5.547248
  H      -2.256647      4.384700      6.732431
  H      -0.557907      3.815857      4.251601
  H      -0.217477      3.382468      5.947029
  H      -0.664811      0.858523      1.983664
  H      -0.576326      2.587047      2.367248
  H      -1.224158      0.279702      4.281070
  H       0.195743      1.352276      4.379115
  H      -3.973509      0.238482      6.420189
  H      -3.098177     -0.128489      4.931630
  H      -2.797903      2.368162      6.675136
  H      -1.692131      0.970122      6.655982
  C     -10.683452      1.182903      6.671594
  C      -9.650966      2.017116      7.409758
  O      -9.821847      3.199492      7.701158
  N      -8.509195      1.332489      7.700542
  C      -7.320817      1.834344      8.256735
  C      -6.238156      0.929563      8.392227
  C      -5.012132      1.378432      8.893235
  C      -4.871161      2.731326      9.256691
  F      -3.647834      3.145345      9.656925
  C      -5.923809      3.658140      9.135864
  C      -5.723892      5.128744      9.416920
  O      -5.058971      5.538156     10.371471
  C      -6.332158      6.110994      8.388839
  C      -6.039971      5.627894      6.989126
  C      -7.060623      5.180505      6.135717
  C      -6.715484      4.482696      4.980875
  N      -5.447874      4.244687      4.654948
  C      -4.440529      4.759386      5.411519
  C      -4.709324      5.466671      6.602902
  C      -7.157886      3.190796      8.636779
  C      -0.652348     -2.830570      8.343918
  C      -1.353034     -2.926736      7.019572
  O      -2.328577     -2.236290      6.730330
  N      -0.776648     -3.851304      6.160127
  C      -1.112799     -4.143091      4.829028
  C      -0.206407     -4.918595      4.058938
  C      -0.473319     -5.227717      2.726758
  C      -1.636933     -4.734937      2.153566
  F      -1.880552     -5.049444      0.848208
  C      -2.564488     -3.973325      2.889263
  C      -3.835276     -3.411714      2.337236
  O      -4.824639     -3.323926      3.049532
  C      -3.815332     -2.786567      0.937796
  C      -4.074658     -1.307601      1.128109
  C      -5.391421     -0.800163      1.108851
  C      -5.607802      0.506532      1.554218
  N      -4.609442      1.294204      1.972982
  C      -3.314407      0.854279      1.909679
  C      -3.015464     -0.469861      1.491642
  C      -2.299317     -3.702982      4.242497
  C      -5.945750     -6.792966     12.569867
  C      -6.184584     -7.089770     11.098867
  O      -6.121365     -8.215475     10.648156
  N      -6.450824     -5.970301     10.329257
  C      -6.715095     -5.868839      8.946518
  C      -6.807066     -6.981344      8.084251
  C      -7.058879     -6.786968      6.730747
  C      -7.207351     -5.504673      6.233477
  F      -7.449972     -5.389693      4.908614
  C      -7.122268     -4.371919      7.058948
  C      -7.246171     -2.945646      6.632109
  O      -7.254089     -2.072192      7.475022
  C      -7.317848     -2.613382      5.169648
  C      -7.165472     -1.148582      4.861335
  C      -8.220807     -0.381224      4.350419
  C      -7.944744      0.944460      4.003355
  N      -6.757132      1.535795      4.131986
  C      -5.727741      0.822236      4.667292
  C      -5.924642     -0.539330      5.031012
  C      -6.884216     -4.592610      8.417983
  H     -10.279779      0.876910      5.685383
  H     -10.937545      0.261477      7.226842
  H     -11.587864      1.779934      6.527936
  H      -8.450500      0.363760      7.363377
  H      -6.366970     -0.115071      8.073419
  H      -4.154986      0.694307      8.977955
  H      -5.884753      7.096170      8.596676
  H      -7.420429      6.187289      8.554478
  H      -8.108719      5.290194      6.410850
  H      -7.467658      4.043859      4.329098
  H      -3.898067      5.809255      7.244763
  H      -8.002284      3.880938      8.519928
  H       0.396772     -2.544592      8.201574
  H      -1.164298     -2.078332      8.953155
  H      -0.660780     -3.793954      8.864355
  H       0.055167     -4.326283      6.497025
  H       0.718001     -5.283914      4.506404
  H       0.214194     -5.842621      2.127769
  H      -2.853574     -2.964238      0.443348
  H      -4.611159     -3.253619      0.341964
  H      -6.236208     -1.428872      0.817747
  H      -6.617472      0.926460      1.616184
  H      -1.990435     -0.850453      1.535574
  H      -3.027293     -3.125409      4.820087
  H      -5.758663     -7.731582     13.113660
  H      -5.075240     -6.128578     12.683234
  H      -6.820418     -6.295336     13.014505
  H      -6.445193     -5.086850     10.826042
  H      -6.682042     -7.980528      8.485287
  H      -7.140255     -7.635591      6.043066
  H      -8.269668     -3.012020      4.789010
  H      -6.548458     -3.180868      4.644170
  H      -9.213394     -0.810126      4.192371
  H      -8.739641      1.570628      3.579930
  H      -5.095097     -1.143699      5.393649
  H      -6.812028     -3.706773      9.064047
  N      -4.343869      4.098684      2.071649
  H      -4.998691      4.343778      1.310436
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.335071837889
  N      -3.256573      4.374463      4.891314
  Mo     -3.942357      3.039607      3.392771
  N      -4.511646      1.457783      4.759844
  C      -3.502111      0.710872      5.508773
  C      -2.371742      1.587278      6.011636
  N      -1.683854      2.229458      4.898458
  C      -1.022974      3.493869      5.186056
  C      -2.042078      4.520729      5.656557
  C      -0.875368      1.331821      4.082208
  C      -1.096157      1.679010      2.608442
  N      -2.506537      1.848479      2.379850
  H      -1.606328      5.532304      5.559765
  H      -2.249670      4.378437      6.732984
  H      -0.557862      3.836129      4.250923
  H      -0.213791      3.394427      5.938996
  H      -0.662939      0.899204      1.961640
  H      -0.578892      2.620751      2.359825
  H      -1.218666      0.302845      4.252656
  H       0.197022      1.378621      4.359509
  H      -3.960277      0.235910      6.391263
  H      -3.088808     -0.118836      4.903293
  H      -2.790153      2.366186      6.660095
  H      -1.683252      0.975357      6.629109
  C     -10.688485      1.142663      6.671628
  C      -9.673102      2.000819      7.392113
  O      -9.881908      3.181831      7.673427
  N      -8.504506      1.336078      7.689326
  C      -7.317691      1.844261      8.248982
  C      -6.239032      0.950325      8.374884
  C      -5.017984      1.387212      8.884092
  C      -4.870869      2.716817      9.264019
  F      -3.644952      3.125379      9.685877
  C      -5.919265      3.635186      9.146335
  C      -5.724706      5.094215      9.435238
  O      -5.075158      5.497041     10.394843
  C      -6.332630      6.074936      8.413042
  C      -6.042896      5.601607      7.009543
  C      -7.066303      5.157683      6.154249
  C      -6.720586      4.470680      4.993647
  N      -5.450710      4.241107      4.665236
  C      -4.442416      4.752433      5.423743
  C      -4.711769      5.447878      6.620597
  C      -7.150500      3.178506      8.639862
  C      -0.735629     -2.903599      8.386806
  C      -1.400949     -2.949880      7.021715
  O      -2.328361     -2.211021      6.702056
  N      -0.857119     -3.894435      6.174596
  C      -1.180200     -4.168272      4.830663
  C      -0.293783     -4.974652      4.090911
  C      -0.546970     -5.273458      2.752854
  C      -1.679578     -4.743460      2.144778
  F      -1.917210     -5.059700      0.841907
  C      -2.591886     -3.954651      2.851585
  C      -3.844108     -3.372403      2.274668
  O      -4.854922     -3.299789      2.970690
  C      -3.800695     -2.741544      0.874992
  C      -4.055095     -1.264846      1.076530
  C      -5.368530     -0.761398      1.057961
  C      -5.591872      0.535515      1.520484
  N      -4.602283      1.320173      1.952288
  C      -3.307024      0.884379      1.885423
  C      -3.003736     -0.431345      1.453798
  C      -2.339110     -3.689870      4.209181
  C      -5.971341     -6.746395     12.603013
  C      -6.184133     -7.063281     11.136239
  O      -6.154682     -8.207240     10.685199
  N      -6.411929     -5.944309     10.364068
  C      -6.645026     -5.851649      8.982165
  C      -6.709757     -6.970447      8.127090
  C      -6.943150     -6.783312      6.768887
  C      -7.109349     -5.503083      6.258396
  F      -7.346799     -5.395601      4.926801
  C      -7.051753     -4.364172      7.077010
  C      -7.202163     -2.938334      6.636869
  O      -7.231536     -2.054309      7.488921
  C      -7.285389     -2.614485      5.162176
  C      -7.145459     -1.151907      4.846687
  C      -8.208298     -0.389354      4.342350
  C      -7.940830      0.938805      3.997530
  N      -6.753791      1.534190      4.122738
  C      -5.717874      0.821996      4.648647
  C      -5.907771     -0.539527      5.008988
  C      -6.820052     -4.577233      8.443536
  H     -10.289054      0.840560      5.694001
  H     -10.914945      0.222814      7.234224
  H     -11.606243      1.725637      6.530211
  H      -8.430262      0.373782      7.358563
  H      -6.371930     -0.080681      8.045637
  H      -4.171376      0.704742      8.960153
  H      -5.891362      7.059376      8.624707
  H      -7.420462      6.145573      8.580667
  H      -8.115150      5.262516      6.432129
  H      -7.472082      4.033071      4.338056
  H      -3.899333      5.788080      7.263814
  H      -7.987040      3.861371      8.532953
  H       0.335336     -2.667919      8.294853
  H      -1.219960     -2.134546      8.990441
  H      -0.823117     -3.872748      8.897224
  H      -0.059415     -4.407428      6.540658
  H       0.604885     -5.373124      4.569569
  H       0.122593     -5.914213      2.178531
  H      -2.835411     -2.918473      0.389529
  H      -4.592917     -3.199629      0.263922
  H      -6.206682     -1.388558      0.756862
  H      -6.600433      0.949338      1.584596
  H      -1.980612     -0.808319      1.496338
  H      -3.055136     -3.091464      4.766549
  H      -5.829414     -7.683685     13.147689
  H      -5.085229     -6.107763     12.740266
  H      -6.835547     -6.212290     13.019459
  H      -6.406829     -5.054289     10.857125
  H      -6.577752     -7.967207      8.536918
  H      -7.001774     -7.635446      6.088650
  H      -8.238257     -3.023455      4.786961
  H      -6.510379     -3.180360      4.629770
  H      -9.199234     -0.822610      4.191325
  H      -8.742637      1.562246      3.582135
  H      -5.073521     -1.142168      5.367951
  H      -6.775354     -3.689674      9.081373
  N      -4.348120      4.127496      2.078034
  H      -4.998108      4.381165      1.331291
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.332121129085
  N      -3.249929      4.366319      4.856974
  Mo     -3.943995      3.020430      3.375989
  N      -4.501286      1.466944      4.763205
  C      -3.494875      0.711735      5.514782
  C      -2.355821      1.588276      6.003555
  N      -1.670498      2.220455      4.877610
  C      -1.010944      3.493102      5.151401
  C      -2.035703      4.532532      5.616442
  C      -0.873469      1.303980      4.062924
  C      -1.108122      1.640354      2.585488
  N      -2.517587      1.813340      2.372479
  H      -1.614917      5.550120      5.494188
  H      -2.239568      4.406758      6.698490
  H      -0.556132      3.833613      4.203325
  H      -0.198325      3.394150      5.900896
  H      -0.681752      0.853934      1.936574
  H      -0.595959      2.582721      2.325931
  H      -1.215041      0.275264      4.255708
  H       0.198929      1.350049      4.321444
  H      -3.948201      0.252111      6.408099
  H      -3.099128     -0.131149      4.912353
  H      -2.773699      2.378091      6.648435
  H      -1.668343      0.974952      6.625746
  C     -10.660116      1.115752      6.674482
  C      -9.645847      1.980610      7.415515
  O      -9.859416      3.170791      7.682884
  N      -8.484893      1.312736      7.721682
  C      -7.307743      1.821052      8.265410
  C      -6.236085      0.920512      8.393956
  C      -5.026778      1.354959      8.884489
  C      -4.879673      2.688513      9.246460
  F      -3.655513      3.102688      9.655999
  C      -5.926015      3.617575      9.120659
  C      -5.722293      5.077864      9.410883
  O      -5.067085      5.453375     10.350798
  C      -6.310150      6.066986      8.384741
  C      -6.013747      5.601794      6.984007
  C      -7.043451      5.159648      6.136747
  C      -6.707111      4.463691      4.972324
  N      -5.439992      4.227749      4.639642
  C      -4.426239      4.746543      5.396143
  C      -4.685377      5.450681      6.589966
  C      -7.146151      3.159491      8.632602
  C      -0.659486     -2.832510      8.349287
  C      -1.357654     -2.897709      7.013744
  O      -2.334499     -2.196380      6.742485
  N      -0.793033     -3.819019      6.147702
  C      -1.134740     -4.102789      4.823879
  C      -0.233905     -4.878110      4.069741
  C      -0.500514     -5.188963      2.752576
  C      -1.659381     -4.696889      2.172653
  F      -1.906149     -5.018014      0.881728
  C      -2.584249     -3.935835      2.890162
  C      -3.854226     -3.385843      2.324055
  O      -4.857504     -3.324906      3.016409
  C      -3.825979     -2.770256      0.931168
  C      -4.070189     -1.295358      1.125821
  C      -5.376401     -0.789240      1.097894
  C      -5.597105      0.499974      1.526640
  N      -4.612390      1.281039      1.950216
  C      -3.316002      0.845286      1.892569
  C      -3.016807     -0.467665      1.486552
  C      -2.319978     -3.662638      4.233376
  C      -6.081842     -6.857986     12.611849
  C      -6.261185     -7.138075     11.126369
  O      -6.191729     -8.270574     10.654439
  N      -6.500159     -6.000765     10.369615
  C      -6.693133     -5.874316      8.984297
  C      -6.688487     -6.970417      8.112239
  C      -6.888830     -6.749510      6.750088
  C      -7.091118     -5.459054      6.251717
  F      -7.297392     -5.321297      4.912246
  C      -7.095291     -4.340313      7.089882
  C      -7.268047     -2.901440      6.666370
  O      -7.353550     -2.027520      7.536249
  C      -7.334793     -2.562962      5.179288
  C      -7.174613     -1.101216      4.888025
  C      -8.224807     -0.321542      4.392732
  C      -7.943372      0.998893      4.048297
  N      -6.743756      1.570624      4.160434
  C      -5.719340      0.839376      4.675582
  C      -5.927945     -0.515185      5.044750
  C      -6.895618     -4.586837      8.460646
  H     -10.245397      0.799124      5.704251
  H     -10.914207      0.212848      7.240817
  H     -11.563890      1.704511      6.511767
  H      -8.413716      0.346757      7.411593
  H      -6.368602     -0.120893      8.080992
  H      -4.169367      0.681129      8.975022
  H      -5.864427      7.044936      8.614038
  H      -7.397372      6.144801      8.538385
  H      -8.090678      5.261293      6.418062
  H      -7.469940      4.022608      4.324407
  H      -3.871096      5.795956      7.228536
  H      -7.979674      3.848857      8.516282
  H       0.396424     -2.542589      8.220977
  H      -1.172997     -2.089498      8.982211
  H      -0.686646     -3.815063      8.850380
  H       0.035249     -4.302982      6.483539
  H       0.686714     -5.244096      4.523414
  H       0.180036     -5.807324      2.166822
  H      -2.861065     -2.955476      0.444268
  H      -4.623933     -3.223327      0.332695
  H      -6.213183     -1.413521      0.802264
  H      -6.598136      0.911154      1.571132
  H      -1.997782     -0.845329      1.530922
  H      -3.041159     -3.082595      4.798201
  H      -5.920904     -7.809404     13.141090
  H      -5.211238     -6.217140     12.780004
  H      -6.970336     -6.343690     13.028287
  H      -6.535206     -5.125475     10.878724
  H      -6.529954     -7.975761      8.509267
  H      -6.893442     -7.582138      6.057503
  H      -8.291757     -2.953186      4.787312
  H      -6.552099     -3.139451      4.639873
  H      -9.220267     -0.740021      4.245411
  H      -8.736060      1.633848      3.637345
  H      -5.100334     -1.129565      5.391045
  H      -6.904065     -3.717725      9.110730
  N      -4.343207      4.098158      2.038117
  H      -5.005932      4.344294      1.290094
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.335979329225
  N      -3.243755      4.357791      4.885930
  Mo     -3.935346      3.029152      3.387804
  N      -4.496288      1.452950      4.754277
  C      -3.487094      0.700106      5.499463
  C      -2.352057      1.574492      5.999294
  N      -1.665213      2.217386      4.884676
  C      -1.005427      3.484027      5.170701
  C      -2.026759      4.513566      5.644486
  C      -0.864445      1.315999      4.063213
  C      -1.094708      1.664223      2.590397
  N      -2.504494      1.834967      2.372221
  H      -1.599523      5.528263      5.536340
  H      -2.227854      4.376572      6.723657
  H      -0.546810      3.829794      4.231361
  H      -0.193004      3.382662      5.920021
  H      -0.665836      0.886006      1.937900
  H      -0.581590      2.607141      2.341249
  H      -1.206959      0.287554      4.239371
  H       0.208320      1.361631      4.329623
  H      -3.941336      0.228150      6.384983
  H      -3.082758     -0.133196      4.892008
  H      -2.769291      2.354359      6.649836
  H      -1.664327      0.959483      6.615586
  C     -10.659047      1.072511      6.677230
  C      -9.646181      1.936836      7.396672
  O      -9.859700      3.119309      7.676536
  N      -8.475067      1.277385      7.700119
  C      -7.292596      1.791523      8.259141
  C      -6.213126      0.900795      8.385999
  C      -4.998055      1.340463      8.890724
  C      -4.856088      2.670029      9.266738
  F      -3.633404      3.084610      9.684569
  C      -5.906592      3.587028      9.147414
  C      -5.712210      5.043634      9.442751
  O      -5.066460      5.435801     10.403201
  C      -6.309949      6.031931      8.425356
  C      -6.017061      5.573221      7.019736
  C      -7.043637      5.137449      6.165595
  C      -6.703604      4.455959      4.998470
  N      -5.435575      4.224456      4.665961
  C      -4.424432      4.732880      5.425780
  C      -4.687559      5.424466      6.625649
  C      -7.132176      3.126126      8.644567
  C      -0.777294     -2.815018      8.370266
  C      -1.448432     -2.886518      7.016974
  O      -2.400180     -2.172896      6.703904
  N      -0.885611     -3.824906      6.177039
  C      -1.203429     -4.110579      4.840247
  C      -0.296313     -4.897932      4.105749
  C      -0.535840     -5.202946      2.770304
  C      -1.676240     -4.697719      2.158360
  F      -1.897025     -5.015390      0.853143
  C      -2.609538     -3.928615      2.859430
  C      -3.868433     -3.373575      2.270031
  O      -4.884154     -3.318204      2.953010
  C      -3.822800     -2.747520      0.872299
  C      -4.064558     -1.268532      1.073352
  C      -5.373635     -0.756733      1.045723
  C      -5.590809      0.538023      1.499682
  N      -4.599685      1.313998      1.938609
  C      -3.305708      0.872780      1.877658
  C      -3.008021     -0.442888      1.451642
  C      -2.370014     -3.657322      4.216252
  C      -6.024013     -6.720780     12.622546
  C      -6.213451     -7.041532     11.152862
  O      -6.157593     -8.184485     10.707091
  N      -6.448823     -5.925769     10.375149
  C      -6.664060     -5.834473      8.989732
  C      -6.698662     -6.952482      8.134076
  C      -6.916373     -6.764598      6.772524
  C      -7.098200     -5.485397      6.258423
  F      -7.320756     -5.378725      4.923243
  C      -7.070983     -4.347252      7.077407
  C      -7.237470     -2.921342      6.633851
  O      -7.314928     -2.038551      7.482385
  C      -7.303303     -2.599815      5.152520
  C      -7.150503     -1.137963      4.845170
  C      -8.205580     -0.366233      4.343949
  C      -7.931074      0.960389      4.008259
  N      -6.738631      1.544816      4.133203
  C      -5.708348      0.821690      4.651223
  C      -5.908227     -0.538309      5.009611
  C      -6.853452     -4.560541      8.447809
  H     -10.260335      0.766244      5.703326
  H     -10.885693      0.160976      7.244745
  H     -11.573745      1.653262      6.531867
  H      -8.398220      0.312299      7.380698
  H      -6.344590     -0.132318      8.060123
  H      -4.144876      0.667252      8.970631
  H      -5.868055      7.011023      8.652481
  H      -7.397360      6.104875      8.587292
  H      -8.091329      5.239062      6.446783
  H      -7.460613      4.023006      4.344273
  H      -3.873649      5.762455      7.267534
  H      -7.970105      3.807219      8.534094
  H       0.285560     -2.556139      8.266924
  H      -1.280222     -2.051353      8.970268
  H      -0.837138     -3.781355      8.888917
  H      -0.074000     -4.318330      6.539962
  H       0.609643     -5.274358      4.585332
  H       0.151733     -5.827674      2.197958
  H      -2.856213     -2.933271      0.390567
  H      -4.619604     -3.196498      0.261628
  H      -6.214108     -1.377942      0.739784
  H      -6.594825      0.956955      1.553513
  H      -1.988076     -0.825825      1.497119
  H      -3.098479     -3.069156      4.766253
  H      -5.877669     -7.655703     13.171281
  H      -5.145508     -6.075311     12.770084
  H      -6.900085     -6.194110     13.026639
  H      -6.465626     -5.036746     10.866821
  H      -6.554917     -7.948627      8.545399
  H      -6.951035     -7.615486      6.092217
  H      -8.257667     -2.998778      4.767450
  H      -6.524831     -3.173845      4.623150
  H      -9.198499     -0.792096      4.191590
  H      -8.728997      1.591690      3.600845
  H      -5.078463     -1.147434      5.363667
  H      -6.833321     -3.674156      9.085517
  N      -4.339836      4.121758      2.070799
  H      -5.000914      4.381963      1.332136
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.335036784363
  N      -3.243175      4.352680      4.903087
  Mo     -3.937765      3.042326      3.383588
  N      -4.518811      1.447596      4.729888
  C      -3.516318      0.691030      5.478141
  C      -2.382887      1.556490      5.992537
  N      -1.681682      2.200360      4.888616
  C      -1.013216      3.459592      5.184697
  C      -2.024907      4.491164      5.661897
  C      -0.882520      1.301910      4.064963
  C      -1.096255      1.666069      2.594988
  N      -2.504240      1.849954      2.365920
  H      -1.584834      5.500453      5.564670
  H      -2.226466      4.347514      6.738938
  H      -0.545138      3.804683      4.251683
  H      -0.204577      3.351516      5.938616
  H      -0.668783      0.888195      1.941109
  H      -0.569839      2.605430      2.356487
  H      -1.239498      0.276318      4.225159
  H       0.189965      1.332809      4.343381
  H      -3.979646      0.212140      6.355049
  H      -3.105852     -0.139636      4.871030
  H      -2.798295      2.335767      6.643721
  H      -1.704269      0.934608      6.611183
  C     -10.598519      1.035623      6.699211
  C      -9.587539      1.890801      7.442527
  O      -9.809458      3.060844      7.755363
  N      -8.411742      1.239114      7.691918
  C      -7.237698      1.757969      8.239518
  C      -6.141883      0.874972      8.356003
  C      -4.927751      1.323471      8.872241
  C      -4.806407      2.655452      9.263973
  F      -3.588007      3.073752      9.701815
  C      -5.871598      3.564919      9.149156
  C      -5.698210      5.027240      9.458626
  O      -5.046444      5.420760     10.417509
  C      -6.312515      6.020103      8.446914
  C      -6.024004      5.564054      7.037263
  C      -7.050286      5.130603      6.178181
  C      -6.708821      4.458679      5.007451
  N      -5.439879      4.230832      4.675012
  C      -4.428190      4.730878      5.439142
  C      -4.692866      5.414921      6.644562
  C      -7.094891      3.095754      8.638163
  C      -1.029524     -2.906817      8.506840
  C      -1.609902     -2.924826      7.085090
  O      -2.532128     -2.193067      6.733837
  N      -1.016414     -3.847157      6.237450
  C      -1.279216     -4.099773      4.866040
  C      -0.357418     -4.888022      4.156872
  C      -0.563148     -5.185906      2.811674
  C      -1.682670     -4.671392      2.164550
  F      -1.880916     -4.998579      0.863656
  C      -2.625705     -3.895463      2.834808
  C      -3.875332     -3.345247      2.218332
  O      -4.911422     -3.316482      2.879600
  C      -3.812993     -2.715535      0.824739
  C      -4.056937     -1.240639      1.034971
  C      -5.367184     -0.730963      1.015930
  C      -5.586215      0.561318      1.487762
  N      -4.595450      1.333702      1.929374
  C      -3.304564      0.894931      1.860854
  C      -3.004650     -0.417218      1.421375
  C      -2.419757     -3.630332      4.199990
  C      -5.884568     -6.617989     12.611622
  C      -6.096958     -6.955073     11.145570
  O      -6.037094     -8.102482     10.704468
  N      -6.362261     -5.850944     10.361322
  C      -6.599391     -5.780140      8.978533
  C      -6.627930     -6.909829      8.140265
  C      -6.869671     -6.746505      6.780002
  C      -7.079050     -5.478467      6.251298
  F      -7.327181     -5.393780      4.919569
  C      -7.055018     -4.329018      7.053439
  C      -7.247914     -2.916417      6.590412
  O      -7.306587     -2.019828      7.433845
  C      -7.310782     -2.611502      5.113590
  C      -7.162396     -1.151843      4.789007
  C      -8.215850     -0.387972      4.265752
  C      -7.940820      0.940530      3.926777
  N      -6.754322      1.533140      4.069402
  C      -5.725360      0.816676      4.606761
  C      -5.923867     -0.543756      4.966263
  C      -6.815239     -4.517988      8.422458
  H     -10.194278      0.775793      5.699566
  H     -10.808231      0.086956      7.231945
  H     -11.534028      1.604153      6.587564
  H      -8.323211      0.281779      7.350071
  H      -6.262281     -0.157891      8.022544
  H      -4.066999      0.647616      8.950185
  H      -5.874279      7.006625      8.668569
  H      -7.402700      6.083933      8.616881
  H      -8.098569      5.232718      6.460756
  H      -7.461896      4.029551      4.346110
  H      -3.878077      5.747094      7.290424
  H      -7.944820      3.770905      8.535609
  H       0.046697     -2.645420      8.486741
  H      -1.559022     -2.156570      9.112837
  H      -1.139747     -3.902691      8.987270
  H      -0.234347     -4.361549      6.635920
  H       0.525536     -5.280049      4.671959
  H       0.128841     -5.819193      2.265981
  H      -2.847182     -2.902653      0.346850
  H      -4.601785     -3.158057      0.206872
  H      -6.205815     -1.349699      0.707347
  H      -6.593169      0.980015      1.553120
  H      -1.985152     -0.799652      1.464368
  H      -3.163070     -3.044885      4.732221
  H      -5.720452     -7.547945     13.165319
  H      -5.009548     -5.962623     12.740664
  H      -6.759859     -6.093489     13.028222
  H      -6.384086     -4.956122     10.844885
  H      -6.462054     -7.896740      8.564978
  H      -6.901985     -7.607844      6.112667
  H      -8.259757     -3.019195      4.734178
  H      -6.536861     -3.184516      4.595714
  H      -9.206245     -0.818881      4.100420
  H      -8.737097      1.566971      3.502530
  H      -5.097034     -1.147896      5.341518
  H      -6.800103     -3.622630      9.047487
  N      -4.331897      4.157247      2.085510
  H      -4.988804      4.444958      1.357176
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.336587085263
  N      -3.228861      4.330285      4.913475
  Mo     -3.920103      3.022536      3.390850
  N      -4.516251      1.431334      4.730094
  C      -3.521670      0.671657      5.490774
  C      -2.387248      1.532150      6.013234
  N      -1.669429      2.167378      4.911298
  C      -0.997013      3.422317      5.208506
  C      -2.010078      4.464341      5.677482
  C      -0.869868      1.259432      4.094103
  C      -1.071274      1.626309      2.617673
  N      -2.480696      1.824770      2.380246
  H      -1.563930      5.471534      5.576316
  H      -2.218140      4.326449      6.757636
  H      -0.519965      3.761583      4.275755
  H      -0.193310      3.311717      5.968912
  H      -0.645363      0.841787      1.967664
  H      -0.534016      2.561911      2.376751
  H      -1.239839      0.236244      4.254172
  H       0.204602      1.277843      4.377891
  H      -3.994428      0.196809      6.366847
  H      -3.109448     -0.164693      4.890457
  H      -2.806757      2.317385      6.658569
  H      -1.718486      0.905184      6.643944
  C     -10.573866      0.950082      6.709261
  C      -9.575934      1.831617      7.431871
  O      -9.820040      3.004088      7.726560
  N      -8.381985      1.201605      7.699174
  C      -7.211530      1.742325      8.257062
  C      -6.110404      0.871839      8.382917
  C      -4.901612      1.333152      8.896886
  C      -4.789290      2.665234      9.280944
  F      -3.575225      3.101249      9.713294
  C      -5.859378      3.562273      9.161871
  C      -5.688005      5.022569      9.464796
  O      -5.052521      5.418420     10.435782
  C      -6.301652      6.010395      8.449557
  C      -6.010614      5.551441      7.041424
  C      -7.034605      5.121155      6.179276
  C      -6.691436      4.446876      5.009539
  N      -5.422815      4.214995      4.679627
  C      -4.413028      4.712664      5.446575
  C      -4.679725      5.397739      6.651296
  C      -7.077811      3.081583      8.651730
  C      -1.063142     -2.757919      8.421875
  C      -1.681497     -2.852502      7.047006
  O      -2.629550     -2.155845      6.687490
  N      -1.067470     -3.780390      6.229032
  C      -1.326418     -4.065262      4.877097
  C      -0.375013     -4.832772      4.174526
  C      -0.561909     -5.143311      2.834537
  C      -1.691502     -4.660950      2.184383
  F      -1.864114     -4.993421      0.881088
  C      -2.664850     -3.907331      2.848886
  C      -3.918822     -3.386634      2.215585
  O      -4.971616     -3.392807      2.861138
  C      -3.834192     -2.733143      0.822819
  C      -4.061772     -1.252580      1.043009
  C      -5.366619     -0.729239      1.014502
  C      -5.575282      0.564172      1.486376
  N      -4.578402      1.327503      1.933434
  C      -3.289882      0.876384      1.870639
  C      -3.002174     -0.439866      1.436525
  C      -2.478241     -3.631472      4.211648
  C      -5.871568     -6.603455     12.589503
  C      -6.079284     -6.934856     11.124828
  O      -6.012305     -8.080757     10.677307
  N      -6.355613     -5.829894     10.347496
  C      -6.593954     -5.758144      8.968829
  C      -6.612717     -6.886808      8.131945
  C      -6.863029     -6.725388      6.774241
  C      -7.090070     -5.459703      6.246651
  F      -7.351821     -5.376588      4.916595
  C      -7.072298     -4.310742      7.048526
  C      -7.281181     -2.901047      6.585631
  O      -7.348371     -2.004650      7.431450
  C      -7.350002     -2.601193      5.103367
  C      -7.183674     -1.145649      4.769477
  C      -8.225774     -0.372203      4.237168
  C      -7.936186      0.953329      3.899076
  N      -6.746025      1.535826      4.051137
  C      -5.726835      0.809284      4.595786
  C      -5.939934     -0.549574      4.954067
  C      -6.823797     -4.497915      8.415122
  H     -10.177577      0.685671      5.716225
  H     -10.757568      0.008934      7.253103
  H     -11.517104      1.501494      6.597929
  H      -8.279119      0.239788      7.366942
  H      -6.227382     -0.161285      8.051304
  H      -4.037703      0.667437      8.980027
  H      -5.866270      6.997538      8.670488
  H      -7.390015      6.074320      8.616425
  H      -8.082758      5.228242      6.459134
  H      -7.443577      4.019188      4.346722
  H      -3.866286      5.727180      7.299086
  H      -7.929543      3.747102      8.545360
  H       0.000117     -2.499562      8.359124
  H      -1.588890     -1.987188      8.982208
  H      -1.137642     -3.710458      8.955017
  H      -0.261486     -4.259878      6.622438
  H       0.520055     -5.192702      4.687350
  H       0.157074     -5.757212      2.289500
  H      -2.863131     -2.921393      0.356345
  H      -4.623782     -3.159392      0.184327
  H      -6.209276     -1.340069      0.697133
  H      -6.576539      0.992147      1.543650
  H      -1.986003     -0.832837      1.483958
  H      -3.239070     -3.056798      4.736158
  H      -5.702570     -7.535920     13.137256
  H      -5.002799     -5.945945     12.723491
  H      -6.749149     -6.085282     13.007026
  H      -6.386408     -4.937072     10.833369
  H      -6.435025     -7.872060      8.555573
  H      -6.890609     -7.586205      6.107755
  H      -8.312850     -2.998457      4.733224
  H      -6.583094     -3.184999      4.576833
  H      -9.219062     -0.793133      4.065858
  H      -8.724078      1.587475      3.469587
  H      -5.121765     -1.160266      5.338606
  H      -6.817037     -3.604038      9.039535
  N      -4.303103      4.143173      2.098199
  H      -4.961914      4.431586      1.372817
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.336048322198
  N      -3.221502      4.321359      4.905942
  Mo     -3.917314      3.020982      3.384154
  N      -4.490539      1.434774      4.727005
  C      -3.490342      0.673122      5.473135
  C      -2.350483      1.534833      5.984422
  N      -1.647564      2.177705      4.881003
  C      -0.982653      3.438518      5.177906
  C      -2.000388      4.468982      5.661239
  C      -0.856133      1.274804      4.052300
  C      -1.077619      1.643084      2.581394
  N      -2.484250      1.833715      2.358413
  H      -1.569459      5.482181      5.555380
  H      -2.196156      4.327447      6.740147
  H      -0.521301      3.790882      4.242605
  H      -0.170500      3.328128      5.926747
  H      -0.655369      0.868032      1.920617
  H      -0.553053      2.582411      2.344508
  H      -1.214571      0.249638      4.217837
  H       0.215591      1.302873      4.320071
  H      -3.948792      0.198205      6.352640
  H      -3.093751     -0.161255      4.863441
  H      -2.765148      2.314483      6.637115
  H      -1.674522      0.909922      6.602812
  C     -10.544528      0.819736      6.699487
  C      -9.558822      1.718872      7.398844
  O      -9.816223      2.891275      7.692846
  N      -8.352181      1.106553      7.692187
  C      -7.184316      1.660724      8.265324
  C      -6.085403      0.801949      8.392608
  C      -4.887144      1.265326      8.900875
  C      -4.777916      2.589663      9.285859
  F      -3.572361      3.030450      9.707918
  C      -5.846146      3.478584      9.169057
  C      -5.678186      4.931972      9.480213
  O      -5.055564      5.316909     10.455658
  C      -6.280045      5.928443      8.477821
  C      -5.987228      5.499862      7.063775
  C      -7.016090      5.083163      6.202834
  C      -6.679350      4.422758      5.021427
  N      -5.411487      4.196693      4.683767
  C      -4.398956      4.691451      5.451779
  C      -4.658733      5.360898      6.664258
  C      -7.056988      2.993352      8.657307
  C      -1.055572     -2.762892      8.426513
  C      -1.674973     -2.843883      7.049262
  O      -2.629566     -2.150757      6.701183
  N      -1.063027     -3.759644      6.224740
  C      -1.325873     -4.028984      4.871939
  C      -0.366376     -4.772987      4.157195
  C      -0.541259     -5.054147      2.801830
  C      -1.675082     -4.575173      2.154908
  F      -1.826339     -4.864729      0.822913
  C      -2.661345     -3.850709      2.836773
  C      -3.920534     -3.341769      2.202336
  O      -4.945874     -3.315200      2.840141
  C      -3.856348     -2.715112      0.813501
  C      -4.073636     -1.234887      1.023363
  C      -5.376113     -0.707045      0.992574
  C      -5.581698      0.582593      1.454373
  N      -4.585049      1.339302      1.910251
  C      -3.292995      0.886120      1.846861
  C      -3.008460     -0.427663      1.409725
  C      -2.480734     -3.596018      4.210100
  C      -5.984200     -6.496273     12.660362
  C      -6.149549     -6.854409     11.200109
  O      -6.037372     -8.002161     10.785367
  N      -6.430960     -5.766450     10.395465
  C      -6.652748     -5.714443      9.006134
  C      -6.664797     -6.855616      8.171352
  C      -6.894714     -6.707050      6.805036
  C      -7.105512     -5.443858      6.265923
  F      -7.342859     -5.375518      4.929784
  C      -7.100013     -4.283374      7.062356
  C      -7.298163     -2.875322      6.583396
  O      -7.447451     -1.974960      7.392993
  C      -7.331892     -2.591360      5.093264
  C      -7.163402     -1.136326      4.766525
  C      -8.201598     -0.358706      4.243574
  C      -7.915686      0.969989      3.931871
  N      -6.722895      1.547071      4.086934
  C      -5.704632      0.811439      4.609496
  C      -5.920256     -0.547866      4.957973
  C      -6.875945     -4.457197      8.437620
  H     -10.162924      0.547274      5.721060
  H     -10.710574     -0.105155      7.257677
  H     -11.480792      1.362128      6.588116
  H      -8.241403      0.142285      7.373455
  H      -6.201081     -0.228413      8.059110
  H      -4.023235      0.616240      8.979375
  H      -5.845950      6.904575      8.723905
  H      -7.366777      5.992366      8.641574
  H      -8.062632      5.181971      6.488351
  H      -7.437391      4.002335      4.359554
  H      -3.843412      5.685043      7.311204
  H      -7.910775      3.651873      8.545413
  H       0.006756     -2.490668      8.367209
  H      -1.590399     -2.003170      9.000794
  H      -1.123466     -3.725796      8.948220
  H      -0.252510     -4.238077      6.610406
  H       0.533000     -5.127941      4.665107
  H       0.193072     -5.639906      2.238375
  H      -2.889689     -2.920047      0.338304
  H      -4.656631     -3.139682      0.197669
  H      -6.221462     -1.314722      0.676347
  H      -6.579428      1.010761      1.505556
  H      -1.994261     -0.824538      1.455859
  H      -3.246481     -3.037888      4.743933
  H      -5.806191     -7.413462     13.233541
  H      -5.134436     -5.815724     12.797272
  H      -6.881045     -5.996671     13.044779
  H      -6.481865     -4.867936     10.867741
  H      -6.497639     -7.838952      8.602337
  H      -6.916995     -7.576812      6.141255
  H      -8.284170     -2.988870      4.706769
  H      -6.551621     -3.178478      4.582278
  H      -9.193515     -0.777458      4.070869
  H      -8.705253      1.609726      3.523501
  H      -5.103102     -1.163273      5.328916
  H      -6.873706     -3.553774      9.058446
  N      -4.317740      4.146343      2.088358
  H      -4.988181      4.436184      1.367647
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.338286123140
  N      -3.219758      4.310802      4.935731
  Mo     -3.906964      3.028160      3.401744
  N      -4.483789      1.432449      4.726249
  C      -3.487138      0.664872      5.469085
  C      -2.347827      1.520542      5.993976
  N      -1.640923      2.172625      4.900673
  C      -0.978886      3.430367      5.208389
  C      -1.999395      4.456692      5.694492
  C      -0.846644      1.276755      4.068778
  C      -1.065737      1.651423      2.598455
  N      -2.472106      1.841042      2.370538
  H      -1.568780      5.470010      5.592483
  H      -2.197382      4.309897      6.773059
  H      -0.516341      3.789922      4.277691
  H      -0.168105      3.315654      5.957636
  H      -0.639272      0.882837      1.934666
  H      -0.543326      2.592399      2.368264
  H      -1.203983      0.251187      4.229332
  H       0.225631      1.305520      4.338586
  H      -3.950278      0.182036      6.342266
  H      -3.089374     -0.162634      4.853430
  H      -2.764547      2.291296      6.652411
  H      -1.674184      0.889991      6.608582
  C     -10.506692      0.754642      6.733133
  C      -9.521059      1.658111      7.439055
  O      -9.783179      2.827502      7.726691
  N      -8.316249      1.052851      7.708748
  C      -7.160188      1.616089      8.259233
  C      -6.048064      0.767122      8.382146
  C      -4.851778      1.244632      8.893934
  C      -4.761743      2.574633      9.283291
  F      -3.557347      3.028402      9.719133
  C      -5.845086      3.453654      9.166416
  C      -5.692577      4.908280      9.493929
  O      -5.069544      5.293228     10.473657
  C      -6.296588      5.907352      8.495911
  C      -5.996795      5.484139      7.082964
  C      -7.019108      5.072508      6.214177
  C      -6.675649      4.419493      5.031502
  N      -5.406404      4.193415      4.699854
  C      -4.399448      4.680514      5.477681
  C      -4.666238      5.344360      6.691135
  C      -7.051427      2.954178      8.651368
  C      -1.143881     -2.740758      8.406652
  C      -1.746415     -2.829180      7.021455
  O      -2.710559     -2.149831      6.669557
  N      -1.119220     -3.743133      6.202276
  C      -1.370846     -4.020126      4.849851
  C      -0.409358     -4.773007      4.156367
  C      -0.579762     -5.072879      2.811320
  C      -1.706046     -4.597918      2.149099
  F      -1.858563     -4.918015      0.835893
  C      -2.692043     -3.860839      2.806982
  C      -3.947976     -3.360826      2.155745
  O      -5.002288     -3.390039      2.782672
  C      -3.858589     -2.701601      0.767698
  C      -4.068638     -1.219089      0.994696
  C      -5.365769     -0.680200      0.943433
  C      -5.564989      0.612192      1.414567
  N      -4.567958      1.359807      1.892728
  C      -3.281202      0.898183      1.847591
  C      -3.002500     -0.419696      1.407532
  C      -2.519703     -3.592922      4.174726
  C      -5.971121     -6.390422     12.680652
  C      -6.135972     -6.773969     11.223001
  O      -6.012936     -7.925017     10.822243
  N      -6.425014     -5.701905     10.403513
  C      -6.642502     -5.671519      9.013564
  C      -6.635457     -6.821057      8.194786
  C      -6.859097     -6.692603      6.827882
  C      -7.084613     -5.441433      6.271388
  F      -7.308983     -5.391882      4.938046
  C      -7.098983     -4.273590      7.051476
  C      -7.309694     -2.874958      6.558696
  O      -7.454046     -1.967150      7.374496
  C      -7.326192     -2.599162      5.067895
  C      -7.152670     -1.144510      4.735937
  C      -8.186373     -0.369506      4.199971
  C      -7.901571      0.961155      3.895296
  N      -6.712929      1.542633      4.065368
  C      -5.697293      0.809197      4.596250
  C      -5.912442     -0.552129      4.940722
  C      -6.878533     -4.426796      8.428335
  H     -10.116492      0.486140      5.743979
  H     -10.666086     -0.174481      7.288576
  H     -11.456199      1.288049      6.622652
  H      -8.198867      0.087729      7.397639
  H      -6.147981     -0.267924      8.054213
  H      -3.974280      0.603636      8.977788
  H      -5.864959      6.884103      8.748586
  H      -7.384104      5.968651      8.657764
  H      -8.067084      5.171546      6.492930
  H      -7.430321      4.005323      4.363908
  H      -3.855054      5.664389      7.344042
  H      -7.914115      3.602759      8.547269
  H      -0.083303     -2.456357      8.354687
  H      -1.694191     -1.983227      8.978609
  H      -1.206198     -3.708437      8.929166
  H      -0.310034     -4.216771      6.595893
  H       0.482893     -5.126551      4.677416
  H       0.149569     -5.672842      2.270715
  H      -2.884926     -2.896024      0.305427
  H      -4.653770     -3.113551      0.126758
  H      -6.211672     -1.279750      0.604382
  H      -6.558623      1.051052      1.451960
  H      -1.992037     -0.825156      1.464139
  H      -3.284704     -3.025810      4.691401
  H      -5.792635     -7.295179     13.267550
  H      -5.118786     -5.700997     12.806480
  H      -6.871024     -5.890527     13.059378
  H      -6.487203     -4.798357     10.863885
  H      -6.455142     -7.795092      8.639157
  H      -6.861910     -7.568570      6.177763
  H      -8.276943     -2.995200      4.674105
  H      -6.543284     -3.190191      4.567993
  H      -9.175413     -0.791248      4.013049
  H      -8.688877      1.599218      3.479601
  H      -5.097803     -1.164213      5.323521
  H      -6.891143     -3.516895      9.036935
  N      -4.299798      4.161430      2.117123
  H      -4.973393      4.464053      1.403706
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.338264354598
  N      -3.213816      4.296483      4.952417
  Mo     -3.908967      3.024092      3.404901
  N      -4.520000      1.423972      4.711130
  C      -3.539641      0.644426      5.465210
  C      -2.398457      1.485601      6.004968
  N      -1.665229      2.127871      4.918010
  C      -0.985689      3.375420      5.231217
  C      -1.992146      4.419814      5.712364
  C      -0.875790      1.220469      4.090954
  C      -1.072413      1.606694      2.619452
  N      -2.477165      1.822624      2.382031
  H      -1.542675      5.425754      5.613628
  H      -2.195829      4.274999      6.791770
  H      -0.506518      3.724915      4.302250
  H      -0.183421      3.249840      5.990230
  H      -0.651947      0.827697      1.958507
  H      -0.527275      2.541170      2.393109
  H      -1.256109      0.199265      4.244117
  H       0.197654      1.225939      4.372755
  H      -4.021136      0.161567      6.330958
  H      -3.138326     -0.189275      4.854505
  H      -2.813114      2.265888      6.658664
  H      -1.742320      0.842618      6.631322
  C     -10.454335      0.715853      6.715484
  C      -9.466760      1.615071      7.433331
  O      -9.738231      2.773141      7.758501
  N      -8.249169      1.021527      7.669117
  C      -7.092941      1.589469      8.232731
  C      -5.962129      0.747080      8.351733
  C      -4.763504      1.232154      8.874918
  C      -4.692713      2.564642      9.276238
  F      -3.492225      3.028220      9.714159
  C      -5.792626      3.434846      9.168921
  C      -5.661090      4.895716      9.509752
  O      -5.031488      5.279823     10.490342
  C      -6.289018      5.900263      8.517415
  C      -5.994118      5.479705      7.099502
  C      -7.017820      5.070273      6.227994
  C      -6.675661      4.425217      5.041294
  N      -5.406430      4.197122      4.709112
  C      -4.396301      4.676653      5.490013
  C      -4.662278      5.338194      6.707596
  C      -6.997989      2.927900      8.646922
  C      -1.341776     -2.790150      8.488962
  C      -1.901268     -2.862621      7.079436
  O      -2.855170     -2.183773      6.702400
  N      -1.229516     -3.744701      6.249950
  C      -1.429563     -3.989562      4.872132
  C      -0.424794     -4.699963      4.178780
  C      -0.551240     -4.975802      2.819415
  C      -1.678058     -4.521709      2.145094
  F      -1.792866     -4.829868      0.826426
  C      -2.702217     -3.822948      2.797881
  C      -3.963417     -3.354554      2.134078
  O      -5.027699     -3.414302      2.741781
  C      -3.875386     -2.698079      0.757032
  C      -4.087843     -1.221295      0.997652
  C      -5.386198     -0.678039      0.957729
  C      -5.579283      0.615615      1.436716
  N      -4.574656      1.357975      1.904858
  C      -3.291368      0.889639      1.855427
  C      -3.020515     -0.428609      1.412379
  C      -2.570934     -3.574889      4.175841
  C      -5.876306     -6.326753     12.656660
  C      -6.047378     -6.702999     11.196702
  O      -5.943190     -7.861039     10.771721
  N      -6.348745     -5.626845     10.391707
  C      -6.567439     -5.602539      9.010622
  C      -6.521086     -6.752895      8.211874
  C      -6.767814     -6.643858      6.846328
  C      -7.053635     -5.407754      6.272428
  F      -7.321552     -5.376765      4.936457
  C      -7.095302     -4.237031      7.036421
  C      -7.354951     -2.855652      6.520977
  O      -7.497486     -1.938486      7.337499
  C      -7.366253     -2.593246      5.031892
  C      -7.190301     -1.142224      4.686790
  C      -8.214156     -0.370917      4.119416
  C      -7.920460      0.958267      3.804704
  N      -6.736835      1.541173      3.997796
  C      -5.731557      0.808774      4.558538
  C      -5.952639     -0.548987      4.909892
  C      -6.849894     -4.370938      8.413295
  H     -10.078829      0.503058      5.699009
  H     -10.587079     -0.255335      7.234173
  H     -11.416860      1.231150      6.653073
  H      -8.120339      0.061660      7.332314
  H      -6.054118     -0.285938      8.010488
  H      -3.877401      0.591735      8.953055
  H      -5.865081      6.889064      8.763249
  H      -7.379885      5.946325      8.687926
  H      -8.066104      5.170598      6.509715
  H      -7.430141      4.012350      4.370640
  H      -3.849497      5.651289      7.364513
  H      -7.872276      3.571778      8.545439
  H      -0.281211     -2.508195      8.477518
  H      -1.902952     -2.039148      9.046361
  H      -1.422001     -3.759800      9.000865
  H      -0.423080     -4.212741      6.656940
  H       0.463630     -5.042509      4.714641
  H       0.209900     -5.545243      2.280577
  H      -2.906727     -2.892731      0.289808
  H      -4.665085     -3.105960      0.121125
  H      -6.234296     -1.272130      0.622117
  H      -6.577180      1.061544      1.485798
  H      -2.011009     -0.839463      1.465288
  H      -3.370620     -3.042873      4.692754
  H      -5.703049     -7.242630     13.226455
  H      -5.022518     -5.651803     12.795737
  H      -6.771220     -5.808156     13.044150
  H      -6.425640     -4.723002     10.854019
  H      -6.298786     -7.715855      8.669801
  H      -6.748446     -7.523825      6.209671
  H      -8.313368     -2.993946      4.640010
  H      -6.586017     -3.186445      4.545182
  H      -9.200256     -0.793132      3.912707
  H      -8.698644      1.595186      3.361860
  H      -5.146193     -1.158021      5.321558
  H      -6.895663     -3.461752      9.006780
  N      -4.275424      4.171214      2.127701
  H      -4.931513      4.490497      1.412722
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.339977709573
  N      -3.208463      4.304302      4.938584
  Mo     -3.903053      3.024205      3.393232
  N      -4.516741      1.427819      4.704135
  C      -3.537468      0.655192      5.466903
  C      -2.397352      1.500036      6.002615
  N      -1.660669      2.133199      4.913304
  C      -0.980832      3.383210      5.220109
  C      -1.986167      4.430747      5.696688
  C      -0.872394      1.219864      4.092559
  C      -1.064163      1.600923      2.620451
  N      -2.466322      1.820774      2.379019
  H      -1.536446      5.435432      5.592611
  H      -2.187292      4.292620      6.776374
  H      -0.501713      3.727271      4.290315
  H      -0.178371      3.262752      5.980727
  H      -0.645446      0.818289      1.963266
  H      -0.516610      2.531875      2.392148
  H      -1.256265      0.201465      4.247624
  H       0.199115      1.222641      4.376023
  H      -4.019403      0.180714      6.336405
  H      -3.135616     -0.185437      4.864757
  H      -2.812343      2.286504      6.649748
  H      -1.744546      0.860649      6.636221
  C     -10.406327      0.627909      6.770439
  C      -9.436473      1.558575      7.470095
  O      -9.732790      2.715176      7.774824
  N      -8.207974      0.992674      7.702294
  C      -7.064105      1.585615      8.255676
  C      -5.929683      0.761385      8.381878
  C      -4.740992      1.265537      8.896391
  C      -4.682856      2.597503      9.287886
  F      -3.489843      3.077756      9.729481
  C      -5.786190      3.451343      9.171518
  C      -5.660557      4.911434      9.501301
  O      -5.046095      5.298593     10.487526
  C      -6.286802      5.909376      8.503878
  C      -5.990440      5.485269      7.085704
  C      -7.013654      5.071652      6.213714
  C      -6.670903      4.424426      5.028657
  N      -5.401929      4.200251      4.695817
  C      -4.391686      4.683040      5.475505
  C      -4.658345      5.345759      6.693036
  C      -6.983146      2.928111      8.653207
  C      -1.445453     -2.790198      8.513641
  C      -1.982674     -2.867846      7.097016
  O      -2.942091     -2.201591      6.710585
  N      -1.295636     -3.746421      6.280425
  C      -1.478041     -3.994106      4.904486
  C      -0.467097     -4.709068      4.233704
  C      -0.576692     -4.989990      2.877343
  C      -1.690950     -4.534412      2.181413
  F      -1.787769     -4.848614      0.864365
  C      -2.720376     -3.829171      2.811173
  C      -3.971353     -3.363887      2.123385
  O      -5.047479     -3.441622      2.709865
  C      -3.862958     -2.696001      0.747302
  C      -4.070722     -1.218530      0.993652
  C      -5.366913     -0.674761      0.949766
  C      -5.562414      0.616328      1.430559
  N      -4.561936      1.357273      1.902601
  C      -3.279592      0.888370      1.854104
  C      -3.006951     -0.427935      1.412471
  C      -2.607770     -3.578349      4.188737
  C      -5.811569     -6.317926     12.628059
  C      -5.985409     -6.696835     11.169067
  O      -5.822189     -7.842174     10.755891
  N      -6.333216     -5.631930     10.359037
  C      -6.571597     -5.607769      8.974207
  C      -6.536001     -6.758981      8.159791
  C      -6.790818     -6.643867      6.796464
  C      -7.070462     -5.401394      6.239668
  F      -7.337757     -5.362216      4.909217
  C      -7.104941     -4.230945      7.016639
  C      -7.361852     -2.845082      6.515019
  O      -7.532813     -1.936358      7.327404
  C      -7.383880     -2.580344      5.019372
  C      -7.198375     -1.129898      4.673694
  C      -8.217402     -0.352572      4.110445
  C      -7.918451      0.977517      3.804862
  N      -6.733306      1.555310      3.999819
  C      -5.729917      0.816125      4.552267
  C      -5.957711     -0.542458      4.898537
  C      -6.858136     -4.372054      8.389868
  H     -10.029563      0.404715      5.759680
  H     -10.507942     -0.330028      7.303501
  H     -11.387327      1.119639      6.701137
  H      -8.063471      0.031756      7.378177
  H      -6.012809     -0.275799      8.053322
  H      -3.853599      0.638096      8.978993
  H      -5.864911      6.897070      8.747711
  H      -7.375953      5.955956      8.671299
  H      -8.062079      5.171295      6.496002
  H      -7.424402      4.007336      4.358898
  H      -3.845354      5.661085      7.349434
  H      -7.861223      3.559274      8.544719
  H      -0.385039     -2.498680      8.517255
  H      -2.023081     -2.041652      9.064509
  H      -1.527349     -3.761845      9.024848
  H      -0.493160     -4.210350      6.698769
  H       0.411951     -5.052176      4.785849
  H       0.188571     -5.564174      2.355787
  H      -2.890685     -2.892003      0.287995
  H      -4.652081     -3.093958      0.097804
  H      -6.211820     -1.267362      0.609524
  H      -6.557942      1.061298      1.474545
  H      -1.998708     -0.838057      1.466614
  H      -3.410264     -3.040563      4.688131
  H      -5.588489     -7.223369     13.207652
  H      -4.985606     -5.605494     12.747058
  H      -6.724903     -5.845390     13.024683
  H      -6.426509     -4.731642     10.823003
  H      -6.315129     -7.725868      8.605063
  H      -6.780969     -7.524322      6.149298
  H      -8.344790     -2.969469      4.635395
  H      -6.609074     -3.182438      4.519552
  H      -9.203908     -0.769866      3.902739
  H      -8.694461      1.619874      3.369915
  H      -5.154722     -1.157158      5.305778
  H      -6.892678     -3.461216      8.994861
  N      -4.268650      4.177561      2.116831
  H      -4.924737      4.505055      1.406076
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.339867709116
  N      -3.193091      4.275987      4.970877
  Mo     -3.873882      3.027532      3.408279
  N      -4.481994      1.420577      4.699124
  C      -3.505353      0.639998      5.455976
  C      -2.364885      1.475579      6.005393
  N      -1.631054      2.121888      4.928336
  C      -0.961259      3.370637      5.249720
  C      -1.974848      4.402180      5.737412
  C      -0.841198      1.218631      4.101270
  C      -1.032966      1.611047      2.631198
  N      -2.433197      1.829512      2.381694
  H      -1.531408      5.410745      5.645126
  H      -2.180206      4.247804      6.813750
  H      -0.488652      3.733632      4.326194
  H      -0.157545      3.243567      6.003975
  H      -0.608720      0.842377      1.966140
  H      -0.488598      2.545168      2.418135
  H      -1.222053      0.198140      4.252213
  H       0.230081      1.224427      4.386235
  H      -3.988721      0.159839      6.320647
  H      -3.106943     -0.190374      4.842858
  H      -2.781260      2.247692      6.662806
  H      -1.710506      0.830865      6.628669
  C     -10.398506      0.560574      6.782920
  C      -9.424033      1.491979      7.472842
  O      -9.714631      2.653838      7.782485
  N      -8.198695      0.921860      7.711067
  C      -7.055452      1.506118      8.268088
  C      -5.924974      0.675631      8.403893
  C      -4.739172      1.171991      8.915180
  C      -4.677929      2.502588      9.301840
  F      -3.485266      2.975002      9.744818
  C      -5.778648      3.361843      9.177954
  C      -5.658327      4.814464      9.525041
  O      -5.044252      5.191400     10.505742
  C      -6.280401      5.816074      8.540628
  C      -5.981505      5.416650      7.120914
  C      -6.999518      5.023806      6.239364
  C      -6.649247      4.397959      5.043952
  N      -5.376355      4.176920      4.714540
  C      -4.374439      4.643491      5.508969
  C      -4.649883      5.282899      6.732158
  C      -6.971756      2.845609      8.655564
  C      -1.601721     -2.696539      8.455033
  C      -2.131527     -2.807193      7.044310
  O      -3.108961     -2.169584      6.653604
  N      -1.428897     -3.688112      6.249684
  C      -1.598824     -3.956964      4.882519
  C      -0.578671     -4.674345      4.235713
  C      -0.667187     -4.967668      2.880604
  C      -1.768380     -4.519936      2.159700
  F      -1.835899     -4.835401      0.833404
  C      -2.807065     -3.812751      2.767178
  C      -4.041753     -3.354434      2.045365
  O      -5.116588     -3.405007      2.607132
  C      -3.892232     -2.665744      0.670608
  C      -4.065995     -1.179457      0.929541
  C      -5.349861     -0.610719      0.858972
  C      -5.531891      0.677418      1.349097
  N      -4.531382      1.395539      1.862610
  C      -3.252141      0.908044      1.835844
  C      -2.992078     -0.410644      1.381718
  C      -2.718597     -3.553550      4.147284
  C      -5.840838     -6.129505     12.695228
  C      -5.971923     -6.563361     11.250166
  O      -5.791631     -7.720403     10.878321
  N      -6.311858     -5.531020     10.403336
  C      -6.526474     -5.549837      9.013032
  C      -6.455781     -6.717720      8.223145
  C      -6.685739     -6.637399      6.853891
  C      -6.980682     -5.416516      6.264034
  F      -7.215891     -5.413312      4.932630
  C      -7.059417     -4.232214      7.013333
  C      -7.343629     -2.863171      6.482024
  O      -7.567197     -1.953274      7.280988
  C      -7.321479     -2.607475      4.984277
  C      -7.146422     -1.153967      4.641852
  C      -8.165627     -0.383001      4.075787
  C      -7.881286      0.954014      3.794065
  N      -6.701414      1.540536      4.001476
  C      -5.695167      0.804832      4.544050
  C      -5.916107     -0.558029      4.881648
  C      -6.829501     -4.336201      8.395150
  H     -10.037212      0.340736      5.770849
  H     -10.496171     -0.396551      7.313439
  H     -11.366316      1.053734      6.729384
  H      -8.064101     -0.044374      7.396592
  H      -6.002266     -0.366866      8.091637
  H      -3.850321      0.543898      9.004449
  H      -5.856255      6.793817      8.802585
  H      -7.367429      5.863804      8.712383
  H      -8.048943      5.118646      6.514769
  H      -7.400879      3.997933      4.366322
  H      -3.842264      5.586975      7.396663
  H      -7.846222      3.480897      8.542998
  H      -0.542961     -2.387752      8.454522
  H      -2.198619     -1.946432      8.993477
  H      -1.672170     -3.660976      8.982092
  H      -0.622968     -4.134519      6.677000
  H       0.293737     -5.005653      4.802475
  H       0.108703     -5.540227      2.374045
  H      -2.909458     -2.876972      0.229803
  H      -4.690965     -3.036718     -0.002455
  H      -6.200070     -1.186095      0.487258
  H      -6.514975      1.136499      1.369117
  H      -1.992017     -0.839781      1.451568
  H      -3.524750     -3.011654      4.627795
  H      -5.641641     -7.009726     13.304977
  H      -5.013755     -5.406065     12.814761
  H      -6.759594     -5.647726     13.047668
  H      -6.426778     -4.619677     10.840759
  H      -6.221811     -7.668154      8.692139
  H      -6.641311     -7.529290      6.228722
  H      -8.264221     -3.008435      4.575361
  H      -6.525776     -3.202542      4.511419
  H      -9.144498     -0.808904      3.853524
  H      -8.661115      1.591973      3.365308
  H      -5.111518     -1.168936      5.286996
  H      -6.892906     -3.413037      8.979081
  N      -4.241279      4.185472      2.144515
  H      -4.912833      4.517777      1.444642
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.341016593236
  N      -3.182262      4.275994      4.953748
  Mo     -3.873100      3.018707      3.396532
  N      -4.489529      1.422892      4.698706
  C      -3.518799      0.639130      5.453866
  C      -2.372106      1.471906      5.996289
  N      -1.635538      2.111343      4.918603
  C      -0.957398      3.358595      5.234243
  C      -1.963522      4.401082      5.716271
  C      -0.852257      1.202008      4.094789
  C      -1.043211      1.588216      2.627305
  N      -2.439119      1.811187      2.383382
  H      -1.515921      5.407345      5.615927
  H      -2.166989      4.257392      6.793138
  H      -0.481083      3.713501      4.309048
  H      -0.156588      3.230383      5.989866
  H      -0.625639      0.814551      1.963864
  H      -0.496845      2.518809      2.411948
  H      -1.235758      0.184453      4.247898
  H       0.215976      1.205051      4.377747
  H      -4.002045      0.164820      6.319154
  H      -3.130896     -0.197289      4.843456
  H      -2.780361      2.249168      6.651119
  H      -1.723163      0.825801      6.619739
  C     -10.428453      0.580868      6.827598
  C      -9.440271      1.514493      7.490652
  O      -9.719532      2.679849      7.773077
  N      -8.215971      0.940230      7.732488
  C      -7.064030      1.524538      8.279607
  C      -5.941740      0.693014      8.408504
  C      -4.746003      1.194143      8.910038
  C      -4.671679      2.531021      9.294966
  F      -3.473764      3.009628      9.724397
  C      -5.767017      3.390436      9.178606
  C      -5.643293      4.850350      9.517190
  O      -5.037024      5.238882     10.507919
  C      -6.266883      5.845242      8.522633
  C      -5.964419      5.436683      7.103619
  C      -6.984184      5.038999      6.225566
  C      -6.638212      4.408134      5.031963
  N      -5.368693      4.184858      4.698978
  C      -4.361869      4.652101      5.490570
  C      -4.632649      5.299371      6.712957
  C      -6.966610      2.870032      8.662492
  C      -1.648376     -2.759988      8.505736
  C      -2.175208     -2.859785      7.094837
  O      -3.166689     -2.236964      6.714779
  N      -1.445874     -3.708717      6.282072
  C      -1.598782     -3.954842      4.906675
  C      -0.559314     -4.645864      4.253741
  C      -0.631757     -4.920708      2.893516
  C      -1.736405     -4.480982      2.174601
  F      -1.790765     -4.783150      0.846165
  C      -2.792212     -3.797254      2.786362
  C      -4.030265     -3.349851      2.062581
  O      -5.119994     -3.444592      2.611794
  C      -3.888271     -2.675734      0.694923
  C      -4.071456     -1.197136      0.950279
  C      -5.356385     -0.629973      0.882530
  C      -5.537702      0.658211      1.364634
  N      -4.535145      1.376018      1.870920
  C      -3.257252      0.888714      1.844177
  C      -2.998207     -0.428470      1.394717
  C      -2.718270     -3.554908      4.169796
  C      -5.805289     -6.164804     12.666122
  C      -5.924827     -6.581494     11.211714
  O      -5.702676     -7.726152     10.824402
  N      -6.299217     -5.548515     10.374833
  C      -6.508895     -5.557355      8.983865
  C      -6.399414     -6.714726      8.187245
  C      -6.634113     -6.628850      6.815477
  C      -6.966088     -5.410811      6.231245
  F      -7.205584     -5.401127      4.896814
  C      -7.076039     -4.235184      6.989612
  C      -7.386216     -2.866875      6.465322
  O      -7.631069     -1.966398      7.272049
  C      -7.342070     -2.598714      4.974448
  C      -7.162439     -1.142415      4.645382
  C      -8.177775     -0.368309      4.076990
  C      -7.890296      0.967710      3.798339
  N      -6.710060      1.551222      4.008882
  C      -5.707066      0.811979      4.552433
  C      -5.931176     -0.549263      4.892542
  C      -6.846121     -4.346221      8.372723
  H     -10.076926      0.331956      5.821113
  H     -10.517376     -0.355143      7.381100
  H     -11.402913      1.075902      6.764085
  H      -8.094001     -0.030397      7.427572
  H      -6.029663     -0.354219      8.100510
  H      -3.862484      0.567541      8.991318
  H      -5.848412      6.828004      8.776319
  H      -7.354672      5.887826      8.690744
  H      -8.032721      5.135690      6.503073
  H      -7.392389      4.005936      4.357934
  H      -3.823060      5.603357      7.375514
  H      -7.835056      3.504784      8.555778
  H      -0.596107     -2.440733      8.507683
  H      -2.254033     -2.022965      9.050461
  H      -1.705604     -3.731305      9.022021
  H      -0.630833     -4.146039      6.703171
  H       0.314458     -4.972557      4.820251
  H       0.158389     -5.473949      2.382548
  H      -2.908345     -2.885081      0.251250
  H      -4.677287     -3.053597      0.035794
  H      -6.206717     -1.204676      0.517523
  H      -6.522869      1.118215      1.385980
  H      -1.998332     -0.856819      1.462322
  H      -3.536560     -3.030596      4.653442
  H      -5.574056     -7.047810     13.269021
  H      -5.002389     -5.421628     12.792673
  H      -6.741840     -5.711719     13.025033
  H      -6.448117     -4.646685     10.820556
  H      -6.136485     -7.662802      8.651609
  H      -6.563423     -7.513947      6.184667
  H      -8.275414     -2.993972      4.549147
  H      -6.542590     -3.194902      4.514307
  H      -9.155841     -0.792087      3.849096
  H      -8.667027      1.608363      3.368032
  H      -5.128215     -1.161152      5.297275
  H      -6.936788     -3.430409      8.962492
  N      -4.225327      4.180910      2.122787
  H      -4.888648      4.530242      1.421037
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.341318109876
  N      -3.180010      4.299368      4.938588
  Mo     -3.870117      3.022204      3.387221
  N      -4.511465      1.433770      4.693498
  C      -3.553071      0.658440      5.482420
  C      -2.410940      1.495929      6.025649
  N      -1.652184      2.108287      4.939131
  C      -0.962340      3.354659      5.242638
  C      -1.962045      4.418394      5.704461
  C      -0.868611      1.174576      4.135488
  C      -1.034114      1.549010      2.656944
  N      -2.429743      1.794220      2.397436
  H      -1.501561      5.417951      5.596204
  H      -2.173144      4.291407      6.785131
  H      -0.472362      3.687503      4.312348
  H      -0.167106      3.231833      6.012375
  H      -0.619762      0.754558      2.008758
  H      -0.465992      2.469713      2.430512
  H      -1.273300      0.163941      4.295114
  H       0.200044      1.159330      4.432996
  H      -4.055376      0.203497      6.351832
  H      -3.153603     -0.198643      4.896160
  H      -2.824876      2.295377      6.660875
  H      -1.775205      0.852983      6.677796
  C     -10.373016      0.570718      6.794078
  C      -9.398348      1.515403      7.476722
  O      -9.699096      2.673208      7.781335
  N      -8.164794      0.956452      7.702678
  C      -7.022046      1.545941      8.258514
  C      -5.887505      0.719118      8.413880
  C      -4.697578      1.228035      8.929545
  C      -4.641240      2.565776      9.297768
  F      -3.450353      3.050812      9.737944
  C      -5.746363      3.419194      9.159040
  C      -5.636902      4.879126      9.489300
  O      -5.033027      5.269640     10.478776
  C      -6.278920      5.871148      8.498300
  C      -5.977281      5.460978      7.077714
  C      -6.994917      5.055748      6.196193
  C      -6.643995      4.425825      5.004544
  N      -5.372844      4.204347      4.677609
  C      -4.366441      4.677955      5.468825
  C      -4.642871      5.329814      6.689655
  C      -6.939196      2.892915      8.634102
  C      -1.811170     -2.854887      8.593272
  C      -2.299049     -2.912653      7.151844
  O      -3.268116     -2.269904      6.749278
  N      -1.555335     -3.745543      6.336071
  C      -1.672486     -3.965430      4.945726
  C      -0.616454     -4.649184      4.309739
  C      -0.658485     -4.912578      2.945975
  C      -1.752229     -4.473185      2.209688
  F      -1.787875     -4.782158      0.890170
  C      -2.822592     -3.794948      2.802212
  C      -4.054461     -3.359408      2.061802
  O      -5.158570     -3.481691      2.590682
  C      -3.902867     -2.682614      0.701641
  C      -4.083148     -1.204596      0.964844
  C      -5.369266     -0.628991      0.904435
  C      -5.543269      0.664492      1.393020
  N      -4.529481      1.377685      1.888259
  C      -3.255935      0.877542      1.859278
  C      -3.005307     -0.443053      1.411936
  C      -2.775470     -3.556621      4.184387
  C      -5.651306     -6.218305     12.600532
  C      -5.794760     -6.604773     11.138844
  O      -5.551445     -7.735363     10.721530
  N      -6.205492     -5.561929     10.330993
  C      -6.436371     -5.552176      8.948357
  C      -6.329684     -6.700335      8.136409
  C      -6.588226     -6.602701      6.773418
  C      -6.938258     -5.379022      6.214203
  F      -7.214999     -5.357045      4.883984
  C      -7.040036     -4.210809      6.990372
  C      -7.368566     -2.841133      6.485998
  O      -7.625398     -1.954430      7.299070
  C      -7.369227     -2.575084      4.985626
  C      -7.191930     -1.122753      4.639580
  C      -8.203784     -0.349750      4.054662
  C      -7.902962      0.979107      3.741536
  N      -6.722353      1.561118      3.954556
  C      -5.727256      0.825889      4.529804
  C      -5.958356     -0.530888      4.884519
  C      -6.790941     -4.335648      8.363057
  H     -10.019506      0.366214      5.767481
  H     -10.441069     -0.399962      7.318594
  H     -11.360698      1.042423      6.757603
  H      -8.029767     -0.008378      7.384470
  H      -5.959285     -0.328626      8.116094
  H      -3.808805      0.598857      9.030040
  H      -5.869337      6.863332      8.744244
  H      -7.368067      5.901919      8.671057
  H      -8.045197      5.148154      6.474073
  H      -7.393901      4.014117      4.327744
  H      -3.834306      5.638656      7.354551
  H      -7.816704      3.526462      8.504084
  H      -0.755102     -2.561269      8.640754
  H      -2.407140     -2.117467      9.133924
  H      -1.910121     -3.835796      9.088277
  H      -0.754320     -4.196317      6.774968
  H       0.244196     -4.982996      4.895678
  H       0.141496     -5.463564      2.450014
  H      -2.925572     -2.892318      0.259984
  H      -4.687545     -3.056402      0.040570
  H      -6.223548     -1.199158      0.543966
  H      -6.532765      1.135294      1.427347
  H      -2.006339     -0.878930      1.479137
  H      -3.609848     -3.040096      4.656994
  H      -5.382348     -7.111223     13.182020
  H      -4.865025     -5.464550     12.724637
  H      -6.591624     -5.791171     12.990918
  H      -6.362997     -4.670143     10.794858
  H      -6.055764     -7.652749      8.582496
  H      -6.529427     -7.484464      6.128447
  H      -8.323971     -2.972607      4.585048
  H      -6.576124     -3.172302      4.502404
  H      -9.183315     -0.770729      3.825322
  H      -8.670372      1.617146      3.279724
  H      -5.161730     -1.141262      5.311183
  H      -6.879414     -3.427274      8.965434
  N      -4.211889      4.176720      2.106622
  H      -4.859106      4.522925      1.398804
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.342762410369
  N      -3.158298      4.273801      4.962038
  Mo     -3.852350      3.018077      3.392962
  N      -4.509366      1.421504      4.684089
  C      -3.558088      0.637799      5.469400
  C      -2.412144      1.461867      6.021366
  N      -1.645598      2.078496      4.946991
  C      -0.949874      3.317342      5.261590
  C      -1.941879      4.378029      5.730402
  C      -0.866930      1.150695      4.138400
  C      -1.024257      1.538042      2.666777
  N      -2.414505      1.791557      2.402142
  H      -1.473527      5.374702      5.633763
  H      -2.153925      4.241380      6.807025
  H      -0.455615      3.655422      4.338615
  H      -0.157899      3.184836      6.030188
  H      -0.613768      0.748990      2.013764
  H      -0.449485      2.455601      2.454187
  H      -1.279830      0.142600      4.284819
  H       0.198608      1.127061      4.441961
  H      -4.065812      0.180570      6.332407
  H      -3.162679     -0.215328      4.879771
  H      -2.819415      2.255621      6.661839
  H      -1.783137      0.811475      6.667445
  C     -10.339509      0.523582      6.806003
  C      -9.364116      1.465596      7.485047
  O      -9.664921      2.621395      7.796439
  N      -8.130845      0.906145      7.697347
  C      -6.990048      1.490696      8.257741
  C      -5.858494      0.663266      8.409198
  C      -4.670198      1.171649      8.927068
  C      -4.613126      2.507777      9.307449
  F      -3.423751      2.988874      9.760129
  C      -5.715162      3.361021      9.173284
  C      -5.612145      4.819586      9.517876
  O      -5.016757      5.204964     10.514860
  C      -6.256226      5.816556      8.534350
  C      -5.955517      5.419287      7.109453
  C      -6.973662      5.028388      6.221851
  C      -6.622560      4.413314      5.023351
  N      -5.350982      4.194623      4.694201
  C      -4.344379      4.652121      5.492540
  C      -4.621266      5.288336      6.721148
  C      -6.905595      2.837249      8.641217
  C      -2.124718     -2.771206      8.592769
  C      -2.558005     -2.875889      7.144240
  O      -3.535244     -2.276444      6.700965
  N      -1.761515     -3.700182      6.372800
  C      -1.824393     -3.942916      4.987532
  C      -0.739846     -4.623483      4.398163
  C      -0.729374     -4.900404      3.035213
  C      -1.795485     -4.473280      2.251463
  F      -1.773976     -4.789918      0.928267
  C      -2.891219     -3.796412      2.798218
  C      -4.094567     -3.368756      2.007312
  O      -5.209974     -3.476889      2.496289
  C      -3.886956     -2.665194      0.654148
  C      -4.058821     -1.187378      0.934797
  C      -5.337452     -0.607312      0.860103
  C      -5.514047      0.678668      1.362697
  N      -4.509123      1.383110      1.878874
  C      -3.238713      0.881931      1.855934
  C      -2.987897     -0.434634      1.402899
  C      -2.900978     -3.551614      4.183097
  C      -5.514020     -6.082025     12.590620
  C      -5.644953     -6.494737     11.137012
  O      -5.374776     -7.626093     10.732391
  N      -6.095307     -5.478922     10.315812
  C      -6.341181     -5.495765      8.930724
  C      -6.201373     -6.647636      8.130871
  C      -6.473187     -6.573512      6.766786
  C      -6.871432     -5.370371      6.193365
  F      -7.153228     -5.370459      4.866772
  C      -7.012391     -4.200453      6.954781
  C      -7.387724     -2.848139      6.435808
  O      -7.674336     -1.965513      7.245297
  C      -7.375519     -2.581120      4.938985
  C      -7.197063     -1.126129      4.602613
  C      -8.204639     -0.347516      4.019807
  C      -7.899004      0.984390      3.721511
  N      -6.717915      1.562349      3.944402
  C      -5.726474      0.820511      4.514986
  C      -5.964119     -0.537591      4.859072
  C      -6.745650     -4.300817      8.330273
  H      -9.996005      0.327715      5.776100
  H     -10.391304     -0.448424      7.322651
  H     -11.333102      0.989519      6.782210
  H      -7.999722     -0.058061      7.371530
  H      -5.930622     -0.384250      8.105325
  H      -3.785562      0.540410      9.020346
  H      -5.849124      6.807062      8.786377
  H      -7.344928      5.843323      8.709248
  H      -8.023986      5.121054      6.499985
  H      -7.371570      4.013164      4.340413
  H      -3.812489      5.585344      7.391073
  H      -7.781063      3.471243      8.514725
  H      -1.072244     -2.450905      8.668803
  H      -2.762188     -2.035089      9.096392
  H      -2.221075     -3.741706      9.104238
  H      -0.966111     -4.121616      6.843936
  H       0.101603     -4.943215      5.018501
  H       0.093011     -5.448893      2.573760
  H      -2.897908     -2.876875      0.238120
  H      -4.662178     -3.018802     -0.043347
  H      -6.186183     -1.169605      0.479698
  H      -6.497677      1.149729      1.384522
  H      -1.993002     -0.872471      1.477118
  H      -3.754474     -3.036374      4.619894
  H      -5.231735     -6.959129     13.183154
  H      -4.742867     -5.308177     12.706145
  H      -6.460964     -5.667803     12.970562
  H      -6.281052     -4.587520     10.769662
  H      -5.887047     -7.583171      8.588468
  H      -6.383771     -7.457305      6.134002
  H      -8.323230     -2.978217      4.528868
  H      -6.581036     -3.177270      4.463914
  H      -9.183919     -0.765211      3.782737
  H      -8.662037      1.627923      3.263768
  H      -5.172382     -1.153450      5.285855
  H      -6.860543     -3.389969      8.922312
  N      -4.181698      4.190888      2.125571
  H      -4.827076      4.558497      1.424180
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.343444249759
  N      -3.147575      4.260531      4.976237
  Mo     -3.831065      3.013038      3.401792
  N      -4.502524      1.423520      4.690167
  C      -3.563560      0.634515      5.484317
  C      -2.414591      1.449011      6.044609
  N      -1.639331      2.059725      4.978159
  C      -0.943185      3.294305      5.298313
  C      -1.938032      4.359868      5.758681
  C      -0.861640      1.124694      4.177271
  C      -1.002097      1.515681      2.701608
  N      -2.387124      1.780664      2.419992
  H      -1.464973      5.355488      5.663741
  H      -2.162730      4.224538      6.834768
  H      -0.442135      3.633513      4.379607
  H      -0.158615      3.155090      6.070216
  H      -0.590693      0.728667      2.050579
  H      -0.419249      2.428692      2.498644
  H      -1.284807      0.119018      4.323763
  H       0.201051      1.092585      4.491001
  H      -4.080509      0.186181      6.345596
  H      -3.177179     -0.219275      4.896220
  H      -2.822035      2.240642      6.682849
  H      -1.792466      0.796522      6.693296
  C     -10.377756      0.546934      6.814780
  C      -9.386793      1.476223      7.480225
  O      -9.664652      2.638586      7.785289
  N      -8.161041      0.897946      7.709467
  C      -7.011731      1.465679      8.278111
  C      -5.896584      0.624150      8.439058
  C      -4.705314      1.120518      8.947805
  C      -4.627531      2.458947      9.318273
  F      -3.434261      2.929794      9.760655
  C      -5.716190      3.325583      9.178297
  C      -5.611476      4.783160      9.525934
  O      -5.019944      5.169915     10.520166
  C      -6.254561      5.773344      8.541603
  C      -5.948834      5.387269      7.118081
  C      -6.962201      5.008725      6.224919
  C      -6.604906      4.403190      5.021128
  N      -5.331068      4.186878      4.694301
  C      -4.330815      4.635185      5.503118
  C      -4.615291      5.258790      6.733761
  C      -6.907801      2.812512      8.648481
  C      -2.253816     -2.861034      8.578610
  C      -2.676666     -2.950691      7.128946
  O      -3.672722     -2.371792      6.695674
  N      -1.852659     -3.738801      6.350665
  C      -1.898052     -3.959835      4.964660
  C      -0.803339     -4.623857      4.383620
  C      -0.771306     -4.878939      3.018216
  C      -1.827420     -4.447212      2.223375
  F      -1.780741     -4.735679      0.889429
  C      -2.933787     -3.786933      2.763311
  C      -4.124846     -3.357938      1.954331
  O      -5.248287     -3.495926      2.414243
  C      -3.903897     -2.649093      0.614747
  C      -4.057727     -1.171115      0.908648
  C      -5.330517     -0.575209      0.833331
  C      -5.497200      0.706323      1.340205
  N      -4.489076      1.394920      1.875312
  C      -3.217558      0.881030      1.856667
  C      -2.976682     -0.435118      1.389316
  C      -2.964517     -3.562956      4.150645
  C      -5.451990     -5.901770     12.604535
  C      -5.550545     -6.360962     11.161988
  O      -5.221758     -7.483977     10.793006
  N      -6.030451     -5.385770     10.313953
  C      -6.262224     -5.438151      8.927091
  C      -6.073815     -6.594778      8.143043
  C      -6.338178     -6.549453      6.775839
  C      -6.778558     -5.373197      6.182074
  F      -7.046683     -5.404891      4.855953
  C      -6.972229     -4.200092      6.926461
  C      -7.394571     -2.865731      6.393672
  O      -7.732357     -1.994329      7.200219
  C      -7.351224     -2.591761      4.902096
  C      -7.183364     -1.130641      4.583651
  C      -8.189971     -0.353959      4.002122
  C      -7.893066      0.982388      3.727482
  N      -6.713786      1.564367      3.958030
  C      -5.722727      0.822922      4.520364
  C      -5.958353     -0.537105      4.857454
  C      -6.708705     -4.270319      8.306388
  H     -10.053842      0.340513      5.790541
  H     -10.433624     -0.412229      7.337006
  H     -11.354792      1.025542      6.797448
  H      -8.052605     -0.072907      7.390347
  H      -5.973554     -0.429457      8.150689
  H      -3.829208      0.480805      9.044791
  H      -5.852536      6.760868      8.800790
  H      -7.341399      5.796227      8.716518
  H      -8.012742      5.099162      6.496832
  H      -7.351917      4.012831      4.333336
  H      -3.811516      5.549300      7.409238
  H      -7.768851      3.455221      8.522738
  H      -1.206281     -2.529348      8.665299
  H      -2.908183     -2.139488      9.090028
  H      -2.342560     -3.841706      9.075509
  H      -1.051488     -4.150520      6.821372
  H       0.030851     -4.946094      5.010250
  H       0.061823     -5.412538      2.560782
  H      -2.912906     -2.873110      0.202487
  H      -4.681531     -2.986104     -0.084525
  H      -6.186392     -1.124922      0.441302
  H      -6.472786      1.184175      1.354722
  H      -1.985802     -0.885654      1.464426
  H      -3.819605     -3.054776      4.578930
  H      -5.151400     -6.746251     13.224426
  H      -4.703182     -5.091459     12.703311
  H      -6.414585     -5.515465     12.961493
  H      -6.258907     -4.495239     10.747682
  H      -5.727509     -7.510046      8.614279
  H      -6.208766     -7.436125      6.157277
  H      -8.279272     -2.996139      4.469357
  H      -6.539913     -3.174810      4.445512
  H      -9.164900     -0.775266      3.754622
  H      -8.657368      1.624390      3.279117
  H      -5.166706     -1.151559      5.279938
  H      -6.860929     -3.355886      8.885507
  N      -4.150067      4.181078      2.131613
  H      -4.798754      4.542684      1.421735
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.344674747833
  N      -3.117883      4.238732      4.990552
  Mo     -3.803841      3.000519      3.407238
  N      -4.498698      1.412910      4.684879
  C      -3.573721      0.617595      5.488998
  C      -2.422074      1.423251      6.056937
  N      -1.632803      2.025464      4.996502
  C      -0.925300      3.252957      5.320499
  C      -1.911107      4.326545      5.777297
  C      -0.861928      1.082599      4.200043
  C      -0.987015      1.475621      2.725403
  N      -2.365949      1.756993      2.434758
  H      -1.428252      5.317411      5.686486
  H      -2.140841      4.192570      6.851103
  H      -0.416594      3.587903      4.405093
  H      -0.145601      3.106898      6.095790
  H      -0.581168      0.683463      2.076656
  H      -0.391166      2.381178      2.528114
  H      -1.299043      0.083092      4.341138
  H       0.196826      1.036806      4.521190
  H      -4.103381      0.177109      6.346234
  H      -3.190116     -0.242381      4.906616
  H      -2.826437      2.219460      6.691503
  H      -1.811594      0.766181      6.711925
  C     -10.364794      0.537390      6.805992
  C      -9.369087      1.461650      7.477300
  O      -9.646263      2.623694      7.782446
  N      -8.146281      0.875819      7.694101
  C      -6.998317      1.431199      8.263058
  C      -5.891093      0.582503      8.430510
  C      -4.697544      1.070927      8.954128
  C      -4.611764      2.406524      9.330801
  F      -3.417083      2.868051      9.789332
  C      -5.694152      3.280118      9.182260
  C      -5.593007      4.734011      9.538922
  O      -5.011951      5.116569     10.542800
  C      -6.236913      5.727181      8.558422
  C      -5.927061      5.351335      7.132279
  C      -6.938037      4.983024      6.231193
  C      -6.576676      4.391489      5.022263
  N      -5.302238      4.176938      4.698297
  C      -4.303125      4.613689      5.515106
  C      -4.591840      5.225387      6.751318
  C      -6.885755      2.775942      8.637273
  C      -2.597351     -2.843936      8.624513
  C      -2.961638     -2.932697      7.155601
  O      -3.942810     -2.362247      6.682156
  N      -2.095609     -3.702567      6.405880
  C      -2.079289     -3.922013      5.016320
  C      -0.950815     -4.574419      4.480198
  C      -0.858689     -4.835121      3.118864
  C      -1.888405     -4.421119      2.282834
  F      -1.787687     -4.722971      0.957752
  C      -3.024486     -3.769626      2.774703
  C      -4.187683     -3.361595      1.916190
  O      -5.326772     -3.500342      2.330290
  C      -3.914614     -2.644134      0.588597
  C      -4.053942     -1.167603      0.891860
  C      -5.317684     -0.557078      0.800930
  C      -5.475204      0.722609      1.314312
  N      -4.464662      1.394742      1.865818
  C      -3.201010      0.867668      1.862226
  C      -2.971315     -0.448511      1.393328
  C      -3.115504     -3.538017      4.157967
  C      -5.251338     -5.814363     12.560186
  C      -5.339689     -6.264681     11.114428
  O      -4.958658     -7.368643     10.731593
  N      -5.881121     -5.310761     10.276313
  C      -6.125637     -5.373636      8.892192
  C      -5.892807     -6.522962      8.109479
  C      -6.173766     -6.494378      6.744992
  C      -6.672740     -5.340084      6.153445
  F      -6.960217     -5.388563      4.829208
  C      -6.909814     -4.173931      6.897361
  C      -7.391743     -2.861927      6.360588
  O      -7.779423     -2.007862      7.158483
  C      -7.347489     -2.592082      4.868356
  C      -7.184626     -1.130615      4.550932
  C      -8.186702     -0.351494      3.962519
  C      -7.883658      0.984221      3.688189
  N      -6.704176      1.563563      3.927853
  C      -5.720331      0.819622      4.501942
  C      -5.961835     -0.539037      4.836301
  C      -6.631459     -4.228266      8.273982
  H     -10.045102      0.344313      5.772298
  H     -10.412722     -0.430532      7.315889
  H     -11.350019      1.011738      6.801052
  H      -8.045258     -0.094160      7.377178
  H      -5.969142     -0.469361      8.139549
  H      -3.827026      0.423720      9.055449
  H      -5.841412      6.716327      8.822195
  H      -7.323865      5.743770      8.732116
  H      -7.989857      5.071359      6.500264
  H      -7.320978      4.009063      4.326542
  H      -3.789876      5.508542      7.432893
  H      -7.742401      3.424582      8.505384
  H      -1.552234     -2.527471      8.758201
  H      -3.258943     -2.115103      9.104019
  H      -2.722524     -3.819563      9.118889
  H      -1.307817     -4.102750      6.908766
  H      -0.139042     -4.885519      5.140529
  H      -0.000320     -5.361813      2.696899
  H      -2.914932     -2.877485      0.203669
  H      -4.677817     -2.963694     -0.135107
  H      -6.174228     -1.094037      0.393986
  H      -6.445719      1.212668      1.320658
  H      -1.987761     -0.911119      1.479652
  H      -3.997513     -3.039747      4.552091
  H      -4.903613     -6.651091     13.172396
  H      -4.543018     -4.975892     12.660311
  H      -6.229205     -5.472675     12.927829
  H      -6.151684     -4.434140     10.715853
  H      -5.501920     -7.421158      8.579669
  H      -6.015572     -7.378886      6.126212
  H      -8.273127     -3.004409      4.431975
  H      -6.528838     -3.168442      4.414624
  H      -9.160876     -0.770018      3.707853
  H      -8.642462      1.628578      3.231689
  H      -5.176795     -1.154749      5.270565
  H      -6.817551     -3.319438      8.852457
  N      -4.106557      4.176109      2.137719
  H      -4.742091      4.550200      1.427321
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.345189602971
  N      -3.093062      4.197604      5.034225
  Mo     -3.766564      2.959805      3.443092
  N      -4.551584      1.408646      4.712080
  C      -3.678967      0.593724      5.554909
  C      -2.522500      1.374305      6.150546
  N      -1.680531      1.942578      5.110656
  C      -0.945090      3.152433      5.443294
  C      -1.909154      4.259604      5.855212
  C      -0.913367      0.969040      4.349958
  C      -0.979216      1.347604      2.869859
  N      -2.338485      1.666672      2.532477
  H      -1.393568      5.233358      5.769145
  H      -2.174690      4.146687      6.920411
  H      -0.397376      3.459648      4.541562
  H      -0.194318      2.994865      6.245011
  H      -0.578053      0.533973      2.243950
  H      -0.348815      2.231835      2.682432
  H      -1.383352     -0.015556      4.486282
  H       0.131662      0.896599      4.705867
  H      -4.252437      0.183537      6.399051
  H      -3.303864     -0.289904      4.998024
  H      -2.924170      2.190404      6.762311
  H      -1.953908      0.708253      6.833816
  C     -10.393841      0.593201      6.724036
  C      -9.394798      1.526464      7.384856
  O      -9.671702      2.695042      7.663908
  N      -8.179606      0.934462      7.616167
  C      -7.045028      1.491464      8.198253
  C      -5.939223      0.648872      8.402722
  C      -4.762514      1.146552      8.967461
  C      -4.691906      2.482444      9.341383
  F      -3.511163      2.950231      9.839145
  C      -5.771346      3.351404      9.150341
  C      -5.687620      4.805314      9.502031
  O      -5.131234      5.196245     10.519838
  C      -6.292055      5.793658      8.491297
  C      -5.943930      5.395739      7.078684
  C      -6.935154      5.039258      6.148290
  C      -6.550021      4.433536      4.955030
  N      -5.272190      4.188797      4.673931
  C      -4.286980      4.608028      5.518233
  C      -4.599076      5.237467      6.741671
  C      -6.945912      2.839352      8.568926
  C      -2.778247     -3.158792      8.768158
  C      -3.086338     -3.145985      7.281838
  O      -4.058689     -2.564402      6.809095
  N      -2.187242     -3.853661      6.516111
  C      -2.137237     -4.017296      5.117588
  C      -0.988605     -4.640040      4.581599
  C      -0.870549     -4.867057      3.216374
  C      -1.897749     -4.454835      2.377990
  F      -1.776626     -4.732444      1.053780
  C      -3.051657     -3.829449      2.866775
  C      -4.210616     -3.428771      1.999025
  O      -5.353265     -3.572764      2.395654
  C      -3.917611     -2.708082      0.673686
  C      -4.045261     -1.230194      0.968883
  C      -5.292142     -0.597468      0.836941
  C      -5.433107      0.694188      1.329864
  N      -4.422562      1.349394      1.901249
  C      -3.176150      0.794230      1.943963
  C      -2.966056     -0.529335      1.495610
  C      -3.164253     -3.622109      4.252606
  C      -4.599322     -5.694284     12.254971
  C      -4.845637     -6.126121     10.822615
  O      -4.472147     -7.211470     10.373248
  N      -5.526455     -5.187202     10.070308
  C      -5.931083     -5.254926      8.725015
  C      -5.749489     -6.396309      7.919721
  C      -6.180686     -6.377870      6.595481
  C      -6.772531     -5.236787      6.065683
  F      -7.199233     -5.290529      4.776759
  C      -6.960016     -4.077904      6.833722
  C      -7.504219     -2.774485      6.340228
  O      -7.844574     -1.926449      7.160139
  C      -7.527169     -2.492257      4.850198
  C      -7.327002     -1.034468      4.539510
  C      -8.303234     -0.213791      3.960142
  C      -7.941513      1.105715      3.672729
  N      -6.738345      1.637178      3.909507
  C      -5.787769      0.857564      4.496443
  C      -6.081515     -0.490576      4.823307
  C      -6.538907     -4.125339      8.171196
  H     -10.070295      0.383101      5.686905
  H     -10.445930     -0.372125      7.249486
  H     -11.387638      1.069639      6.710776
  H      -8.078926     -0.040059      7.319012
  H      -5.997389     -0.399511      8.107642
  H      -3.892274      0.503207      9.097222
  H      -5.896793      6.784821      8.753912
  H      -7.384368      5.822106      8.630372
  H      -7.993560      5.152572      6.383944
  H      -7.279991      4.062219      4.236388
  H      -3.811641      5.509913      7.446163
  H      -7.804264      3.484708      8.405240
  H      -1.742572     -2.851405      8.969375
  H      -3.459250     -2.472264      9.269518
  H      -2.918749     -4.164660      9.183783
  H      -1.407644     -4.266135      7.021280
  H      -0.183769     -4.959392      5.246926
  H       0.002154     -5.371701      2.794990
  H      -2.914419     -2.945560      0.304371
  H      -4.673895     -3.023917     -0.062291
  H      -6.145930     -1.120339      0.411425
  H      -6.393028      1.208360      1.305177
  H      -1.997343     -1.011415      1.615161
  H      -4.061374     -3.142552      4.648003
  H      -4.143261     -6.528388     12.804320
  H      -3.920821     -4.836771     12.286035
  H      -5.538485     -5.393718     12.746938
  H      -5.777213     -4.324660     10.549223
  H      -5.279023     -7.281865      8.340999
  H      -6.066424     -7.258127      5.959123
  H      -8.482642     -2.878666      4.447624
  H      -6.741265     -3.080534      4.355372
  H      -9.295444     -0.591613      3.709309
  H      -8.672227      1.780045      3.208641
  H      -5.324563     -1.134810      5.265550
  H      -6.681096     -3.220650      8.766512
  N      -3.994530      4.130380      2.150625
  H      -4.585489      4.520880      1.417839
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.343617221322
  N      -3.053517      4.154517      5.003499
  Mo     -3.746551      2.895338      3.438964
  N      -4.525112      1.358060      4.735120
  C      -3.644237      0.550986      5.581724
  C      -2.481557      1.338339      6.157851
  N      -1.646888      1.893006      5.100660
  C      -0.905402      3.104996      5.411953
  C      -1.862298      4.222853      5.814290
  C      -0.881719      0.909920      4.345244
  C      -0.963038      1.271091      2.858638
  N      -2.328470      1.587988      2.530738
  H      -1.342901      5.192875      5.708902
  H      -2.121020      4.127012      6.884192
  H      -0.362306      3.396218      4.500507
  H      -0.148524      2.955791      6.212069
  H      -0.567282      0.448154      2.240138
  H      -0.333482      2.153573      2.651014
  H      -1.344105     -0.076814      4.498564
  H       0.169746      0.845146      4.692634
  H      -4.212048      0.150902      6.437237
  H      -3.271199     -0.340615      5.033204
  H      -2.879768      2.163809      6.762326
  H      -1.906461      0.679489      6.845666
  C     -10.678513      1.027278      6.811781
  C      -9.597709      1.881157      7.445944
  O      -9.765905      3.075436      7.710166
  N      -8.432970      1.194895      7.689316
  C      -7.253309      1.678792      8.268498
  C      -6.201786      0.767547      8.496544
  C      -5.000277      1.197317      9.052628
  C      -4.843586      2.534593      9.391223
  F      -3.635228      2.933295      9.869875
  C      -5.860821      3.470330      9.174670
  C      -5.672065      4.926662      9.470770
  O      -5.088146      5.315575     10.471716
  C      -6.217439      5.913847      8.425264
  C      -5.879792      5.449621      7.030190
  C      -6.879818      5.080756      6.113216
  C      -6.509909      4.428463      4.939215
  N      -5.236606      4.159619      4.657253
  C      -4.241465      4.584388      5.489155
  C      -4.539149      5.247948      6.699050
  C      -7.065789      3.025408      8.610951
  C      -3.025297     -3.063796      8.816216
  C      -3.246241     -3.054066      7.317539
  O      -4.220739     -2.522685      6.790824
  N      -2.277455     -3.723665      6.609906
  C      -2.169533     -3.920895      5.222596
  C      -0.974693     -4.488576      4.743811
  C      -0.801295     -4.739023      3.387839
  C      -1.822365     -4.409058      2.503415
  F      -1.639664     -4.702108      1.188476
  C      -3.024022     -3.844852      2.939583
  C      -4.177238     -3.520592      2.033446
  O      -5.322321     -3.704017      2.417725
  C      -3.895514     -2.799461      0.709231
  C      -4.044158     -1.324181      1.010755
  C      -5.298392     -0.699175      0.900919
  C      -5.438393      0.597158      1.393327
  N      -4.420603      1.263791      1.938175
  C      -3.171781      0.709797      1.963294
  C      -2.964035     -0.616202      1.521592
  C      -3.189420     -3.612946      4.315458
  C      -4.262367     -5.904456     12.019579
  C      -4.573824     -6.313941     10.593611
  O      -4.181993     -7.370047     10.095982
  N      -5.324876     -5.383037      9.906267
  C      -5.794514     -5.425380      8.582059
  C      -5.625582     -6.536945      7.735062
  C      -6.116664     -6.488053      6.434416
  C      -6.747121     -5.341981      5.966154
  F      -7.219293     -5.360738      4.695474
  C      -6.917092     -4.209949      6.773731
  C      -7.467660     -2.890870      6.334885
  O      -7.805806     -2.074986      7.192227
  C      -7.511163     -2.555525      4.854320
  C      -7.308027     -1.089864      4.572558
  C      -8.284820     -0.263654      4.002709
  C      -7.918518      1.053624      3.711217
  N      -6.712629      1.581164      3.938599
  C      -5.761627      0.802092      4.525066
  C      -6.057617     -0.547884      4.850229
  C      -6.445795     -4.292595      8.090969
  H     -10.390155      0.779411      5.775945
  H     -10.812807      0.074091      7.353654
  H     -11.620421      1.590435      6.805550
  H      -8.412257      0.206677      7.405854
  H      -6.322710     -0.276468      8.213949
  H      -4.171329      0.501845      9.194703
  H      -5.773860      6.893431      8.659272
  H      -7.309548      6.000786      8.552180
  H      -7.935308      5.226014      6.345844
  H      -7.248920      4.054367      4.230390
  H      -3.744393      5.531118      7.391475
  H      -7.879465      3.725976      8.424687
  H      -2.019924     -2.696635      9.079527
  H      -3.780090     -2.423891      9.285559
  H      -3.127842     -4.084321      9.211228
  H      -1.503222     -4.088784      7.156855
  H      -0.175291     -4.743069      5.444838
  H       0.110349     -5.197483      3.009422
  H      -2.889800     -3.019688      0.341440
  H      -4.643588     -3.128168     -0.030234
  H      -6.154684     -1.228570      0.491459
  H      -6.401792      1.109126      1.382625
  H      -1.989800     -1.092426      1.624911
  H      -4.120807     -3.177896      4.667328
  H      -3.747058     -6.730949     12.517945
  H      -3.614163     -5.017234     12.034142
  H      -5.179824     -5.656200     12.572840
  H      -5.575117     -4.542558     10.420870
  H      -5.116532     -7.423267      8.105751
  H      -6.011656     -7.342945      5.768089
  H      -8.472132     -2.927370      4.453096
  H      -6.735074     -3.130290      4.330629
  H      -9.279973     -0.637885      3.754614
  H      -8.650611      1.730491      3.252183
  H      -5.297804     -1.196156      5.280654
  H      -6.571116     -3.407455      8.715792
  N      -3.979605      4.047553      2.135079
  H      -4.575989      4.429576      1.399030
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.343710535653
  N      -3.091446      4.214314      4.909121
  Mo     -3.805675      2.935732      3.378514
  N      -4.465270      1.370252      4.703531
  C      -3.517808      0.591834      5.506411
  C      -2.357818      1.420091      6.034443
  N      -1.594213      2.009180      4.938785
  C      -0.886385      3.246638      5.223172
  C      -1.870044      4.329112      5.671274
  C      -0.819144      1.059756      4.142231
  C      -0.988900      1.421674      2.658228
  N      -2.383723      1.682268      2.396389
  H      -1.395696      5.320736      5.544538
  H      -2.082390      4.221102      6.754306
  H      -0.395968      3.561511      4.286984
  H      -0.089389      3.120137      5.988501
  H      -0.586272      0.618335      2.018142
  H      -0.410390      2.332455      2.421635
  H      -1.220876      0.050635      4.311034
  H       0.252159      1.042663      4.437604
  H      -4.031351      0.162014      6.383251
  H      -3.133640     -0.275029      4.932278
  H      -2.762664      2.227497      6.661147
  H      -1.725025      0.780261      6.690888
  C     -10.534719      0.772207      6.842916
  C      -9.477832      1.639511      7.490311
  O      -9.682130      2.814800      7.808474
  N      -8.273673      0.997595      7.695880
  C      -7.089463      1.515824      8.268222
  C      -6.005408      0.632847      8.458722
  C      -4.815807      1.085490      9.003290
  C      -4.693667      2.422814      9.355800
  F      -3.494609      2.847811      9.814686
  C      -5.739046      3.334998      9.171850
  C      -5.574659      4.792535      9.491167
  O      -4.973877      5.172555     10.481750
  C      -6.174522      5.793314      8.488288
  C      -5.869556      5.381050      7.071992
  C      -6.892164      4.999153      6.189761
  C      -6.550055      4.371398      4.992798
  N      -5.282113      4.143374      4.657650
  C      -4.269216      4.596441      5.453009
  C      -4.538035      5.236748      6.681446
  C      -6.939505      2.861917      8.632138
  C      -2.580576     -2.755258      8.749712
  C      -2.908068     -2.811188      7.273812
  O      -3.950077     -2.350981      6.803443
  N      -1.941548     -3.443400      6.527676
  C      -1.902260     -3.684586      5.145705
  C      -0.700601     -4.178782      4.622870
  C      -0.580431     -4.452314      3.266700
  C      -1.661849     -4.211955      2.424579
  F      -1.521075     -4.510694      1.103702
  C      -2.873115     -3.720732      2.907598
  C      -4.081914     -3.463540      2.054000
  O      -5.201842     -3.689329      2.509754
  C      -3.904922     -2.778723      0.706438
  C      -4.084732     -1.301519      0.980170
  C      -5.364216     -0.710667      0.928347
  C      -5.517784      0.587813      1.412783
  N      -4.492490      1.287911      1.905727
  C      -3.223509      0.771103      1.868424
  C      -2.994269     -0.552971      1.419947
  C      -2.986528     -3.479784      4.284924
  C      -5.069855     -6.127232     12.324846
  C      -5.278460     -6.530509     10.877098
  O      -4.906973     -7.608181     10.425954
  N      -5.895271     -5.556946     10.126710
  C      -6.241057     -5.564657      8.766752
  C      -6.088955     -6.685229      7.927590
  C      -6.466858     -6.596975      6.593255
  C      -6.962352     -5.404666      6.085476
  F      -7.337254     -5.389130      4.785772
  C      -7.096815     -4.259952      6.882308
  C      -7.506052     -2.899663      6.412705
  O      -7.854294     -2.059698      7.249778
  C      -7.475197     -2.576320      4.926331
  C      -7.235008     -1.118676      4.623839
  C      -8.211528     -0.306240      4.039543
  C      -7.858434      1.006444      3.733779
  N      -6.657236      1.543285      3.949365
  C      -5.696449      0.780777      4.535596
  C      -5.980698     -0.569702      4.885443
  C      -6.748010     -4.381408      8.232490
  H     -10.266155      0.582333      5.799285
  H     -10.626007     -0.202642      7.347404
  H     -11.482305      1.299963      6.881391
  H      -8.221297      0.018083      7.382750
  H      -6.100054     -0.410404      8.155064
  H      -3.962001      0.416764      9.130308
  H      -5.751248      6.776289      8.742293
  H      -7.264430      5.846586      8.647607
  H      -7.940440      5.104688      6.466509
  H      -7.304916      3.984155      4.308946
  H      -3.726992      5.537385      7.344587
  H      -7.775219      3.539178      8.475908
  H      -1.586832     -2.315139      8.923384
  H      -3.345183     -2.146969      9.256939
  H      -2.582311     -3.770512      9.180531
  H      -1.112203     -3.738713      7.037606
  H       0.149074     -4.354247      5.288010
  H       0.340062     -4.852535      2.854548
  H      -2.914728     -2.979256      0.288440
  H      -4.674390     -3.151793      0.025358
  H      -6.228305     -1.271991      0.573926
  H      -6.497376      1.070121      1.452173
  H      -1.999359     -1.001065      1.477566
  H      -3.925715     -3.113552      4.668881
  H      -4.658947     -6.976982     12.869317
  H      -4.364181     -5.275709     12.393394
  H      -6.013639     -5.821706     12.794035
  H      -6.129758     -4.699977     10.618105
  H      -5.688647     -7.610087      8.330394
  H      -6.380240     -7.456993      5.933475
  H      -8.434778     -2.916888      4.506098
  H      -6.706095     -3.183980      4.426030
  H      -9.207062     -0.687561      3.804783
  H      -8.599699      1.671018      3.276056
  H      -5.212840     -1.206994      5.316659
  H      -6.854414     -3.489480      8.851685
  N      -4.136749      4.075840      2.090025
  H      -4.786965      4.430674      1.378007
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.342497085312
  N      -3.091772      4.206445      5.016739
  Mo     -3.787623      2.992709      3.424007
  N      -4.496667      1.401563      4.684471
  C      -3.584109      0.585540      5.480406
  C      -2.425188      1.374447      6.061217
  N      -1.629628      1.983779      5.007854
  C      -0.910421      3.199171      5.348781
  C      -1.888334      4.277935      5.810851
  C      -0.858382      1.048475      4.199359
  C      -0.982492      1.459228      2.728097
  N      -2.360718      1.750586      2.438514
  H      -1.397562      5.266186      5.730861
  H      -2.126426      4.135904      6.882650
  H      -0.394160      3.538489      4.438345
  H      -0.135016      3.035458      6.124791
  H      -0.579945      0.671303      2.072116
  H      -0.382859      2.364039      2.539583
  H      -1.288072      0.045433      4.324122
  H       0.200396      1.000324      4.519966
  H      -4.125154      0.136817      6.326404
  H      -3.203913     -0.265710      4.885831
  H      -2.827621      2.165358      6.704543
  H      -1.819210      0.705138      6.707884
  C     -10.294560      0.334335      6.676896
  C      -9.321184      1.264725      7.369038
  O      -9.623879      2.415214      7.690433
  N      -8.084198      0.701246      7.587184
  C      -6.952068      1.265354      8.192265
  C      -5.844194      0.424336      8.378856
  C      -4.678545      0.913399      8.958693
  C      -4.615355      2.243491      9.359362
  F      -3.443941      2.702834      9.871207
  C      -5.696013      3.114788      9.184576
  C      -5.612090      4.563497      9.575830
  O      -5.046759      4.922694     10.596948
  C      -6.233771      5.589332      8.612649
  C      -5.904497      5.269491      7.178576
  C      -6.912082      4.940170      6.260635
  C      -6.548366      4.385469      5.035677
  N      -5.274410      4.166335      4.716397
  C      -4.276088      4.577593      5.548218
  C      -4.566734      5.156195      6.800111
  C      -6.864211      2.606079      8.594296
  C      -2.679839     -2.996552      8.682272
  C      -3.019954     -3.005662      7.205372
  O      -4.047329     -2.495037      6.758725
  N      -2.073805     -3.635692      6.423960
  C      -2.036451     -3.812707      5.028879
  C      -0.848973     -4.337731      4.484704
  C      -0.729516     -4.559668      3.119654
  C      -1.792567     -4.232400      2.287279
  F      -1.655843     -4.495871      0.957796
  C      -2.986614     -3.700978      2.785605
  C      -4.176218     -3.358161      1.932216
  O      -5.307105     -3.564771      2.351821
  C      -3.945478     -2.642284      0.599647
  C      -4.077470     -1.164639      0.898708
  C      -5.339426     -0.547203      0.818923
  C      -5.482132      0.736414      1.326458
  N      -4.462132      1.401140      1.872062
  C      -3.200780      0.868366      1.858885
  C      -2.981460     -0.448178      1.383358
  C      -3.102919     -3.513950      4.173220
  C      -5.066903     -5.502375     12.517940
  C      -5.234899     -6.004543     11.096081
  O      -4.829800     -7.102481     10.724231
  N      -5.868974     -5.102220     10.268782
  C      -6.194380     -5.215048      8.904837
  C      -6.002814     -6.389558      8.149583
  C      -6.365741     -6.408660      6.804581
  C      -6.892801     -5.272040      6.204747
  F      -7.265718     -5.364406      4.904565
  C      -7.075253     -4.078017      6.918584
  C      -7.537670     -2.772231      6.352542
  O      -7.923814     -1.892625      7.125655
  C      -7.471163     -2.528011      4.855844
  C      -7.240181     -1.079104      4.526697
  C      -8.207753     -0.278885      3.910958
  C      -7.862284      1.040819      3.622534
  N      -6.672535      1.587793      3.877126
  C      -5.723020      0.825990      4.481864
  C      -6.003236     -0.522085      4.823757
  C      -6.731269     -4.088792      8.279256
  H      -9.986598      0.186193      5.634807
  H     -10.313041     -0.648551      7.155924
  H     -11.289663      0.781973      6.699610
  H      -7.965371     -0.263544      7.265273
  H      -5.895957     -0.620589      8.052258
  H      -3.804895      0.275329      9.087354
  H      -5.845867      6.568320      8.920260
  H      -7.323891      5.600433      8.765244
  H      -7.964506      5.026688      6.526019
  H      -7.290225      4.033796      4.321851
  H      -3.768159      5.416318      7.493732
  H      -7.721645      3.246847      8.445450
  H      -1.668038     -2.608506      8.860066
  H      -3.407144     -2.366213      9.204709
  H      -2.729076     -4.016927      9.093622
  H      -1.253855     -3.981704      6.917095
  H      -0.012847     -4.582549      5.142084
  H       0.177859     -4.989919      2.691424
  H      -2.954198     -2.870322      0.191567
  H      -4.721211     -2.968082     -0.101399
  H      -6.204779     -1.082250      0.425140
  H      -6.450029      1.232277      1.345247
  H      -1.998927     -0.916915      1.461140
  H      -4.032280     -3.119777      4.571287
  H      -4.647655     -6.305991     13.129777
  H      -4.383479     -4.636376     12.543493
  H      -6.028710     -5.183526     12.943932
  H      -6.138288     -4.219993     10.696909
  H      -5.582642     -7.271073      8.624605
  H      -6.249012     -7.315295      6.208690
  H      -8.420113     -2.889161      4.428109
  H      -6.684588     -3.149073      4.398311
  H      -9.191687     -0.670216      3.651401
  H      -8.594510      1.698924      3.143870
  H      -5.243103     -1.150688      5.284579
  H      -6.875100     -3.157552      8.834166
  N      -4.074792      4.180728      2.164553
  H      -4.700821      4.572993      1.453868
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.342235911866
  N      -3.094921      4.193973      4.973588
  Mo     -3.804617      2.942845      3.408476
  N      -4.539113      1.389502      4.710149
  C      -3.636665      0.579344      5.517855
  C      -2.470106      1.370788      6.078930
  N      -1.666039      1.952461      5.017821
  C      -0.932816      3.169004      5.331996
  C      -1.891961      4.268012      5.763716
  C      -0.904332      0.997608      4.232906
  C      -1.020819      1.371623      2.759113
  N      -2.391842      1.665556      2.462678
  H      -1.385820      5.244536      5.661869
  H      -2.128967      4.156962      6.833462
  H      -0.409536      3.477759      4.418721
  H      -0.161455      3.019700      6.113660
  H      -0.627266      0.562673      2.123899
  H      -0.411450      2.264084      2.552091
  H      -1.344243      0.003289      4.376306
  H       0.149552      0.949806      4.557387
  H      -4.183195      0.158065      6.371975
  H      -3.268413     -0.296277      4.944819
  H      -2.861291      2.180265      6.703640
  H      -1.873554      0.711145      6.740078
  C     -10.568663      0.815050      6.825744
  C      -9.523101      1.714080      7.460787
  O      -9.756299      2.892411      7.734641
  N      -8.329544      1.075901      7.664742
  C      -7.166589      1.575046      8.229611
  C      -6.108577      0.674816      8.423926
  C      -4.902385      1.112941      8.986626
  C      -4.755284      2.445690      9.358476
  F      -3.547392      2.849090      9.856835
  C      -5.787856      3.369732      9.169466
  C      -5.625733      4.821901      9.500291
  O      -5.030636      5.201373     10.503509
  C      -6.214737      5.822793      8.491966
  C      -5.898209      5.403519      7.076862
  C      -6.910824      5.040275      6.170782
  C      -6.553043      4.423681      4.975534
  N      -5.281862      4.177040      4.667354
  C      -4.278131      4.601026      5.486096
  C      -4.561760      5.235667      6.713386
  C      -6.993077      2.916215      8.597667
  C      -2.329412     -3.142023      8.748603
  C      -2.734879     -3.164324      7.286870
  O      -3.814533     -2.736095      6.893687
  N      -1.784938     -3.705307      6.446463
  C      -1.800887     -3.859094      5.044718
  C      -0.608510     -4.317228      4.433087
  C      -0.540794     -4.525310      3.061118
  C      -1.659092     -4.249173      2.287814
  F      -1.569529     -4.506050      0.956258
  C      -2.858395     -3.778471      2.847586
  C      -4.099486     -3.485941      2.047914
  O      -5.198361     -3.737018      2.499165
  C      -3.937831     -2.756448      0.694426
  C      -4.089482     -1.279461      0.987806
  C      -5.352160     -0.680147      0.900577
  C      -5.499511      0.615127      1.376505
  N      -4.486742      1.299527      1.902126
  C      -3.229064      0.774295      1.906558
  C      -3.008321     -0.546390      1.460564
  C      -2.920787     -3.601895      4.244638
  C      -5.069748     -5.937912     12.405281
  C      -5.201964     -6.319755     10.944183
  O      -4.766318     -7.379775     10.481026
  N      -5.858106     -5.372363     10.177204
  C      -6.159306     -5.398150      8.799287
  C      -5.920802     -6.517576      7.978746
  C      -6.261006     -6.464505      6.626148
  C      -6.814198     -5.307175      6.085139
  F      -7.171439     -5.327001      4.773240
  C      -7.044129     -4.165775      6.866199
  C      -7.543033     -2.850071      6.362710
  O      -7.974628     -2.031864      7.166832
  C      -7.485098     -2.542041      4.880104
  C      -7.289118     -1.077536      4.591936
  C      -8.271459     -0.273570      3.997351
  C      -7.929770      1.051386      3.706976
  N      -6.733824      1.596305      3.940369
  C      -5.773617      0.830032      4.530758
  C      -6.051561     -0.515670      4.878694
  C      -6.719987     -4.248964      8.231016
  H     -10.286382      0.603422      5.773982
  H     -10.631451     -0.150092      7.344854
  H     -11.555326      1.321482      6.848299
  H      -8.276522      0.100475      7.374840
  H      -6.226196     -0.370230      8.118331
  H      -4.070055      0.424643      9.121339
  H      -5.789025      6.803537      8.742106
  H      -7.304073      5.881397      8.643739
  H      -7.963714      5.162474      6.427159
  H      -7.297595      4.054244      4.271982
  H      -3.758293      5.515977      7.396706
  H      -7.816319      3.603214      8.436130
  H      -1.342884     -2.676543      8.890828
  H      -3.074439     -2.581484      9.308466
  H      -2.281821     -4.162174      9.145393
  H      -0.923107     -4.003246      6.892894
  H       0.269833     -4.526586      5.046408
  H       0.368538     -4.909061      2.583047
  H      -2.956067     -2.956004      0.252006
  H      -4.736582     -3.103774      0.013003
  H      -6.208496     -1.227320      0.515300
  H      -6.467273      1.107539      1.378146
  H      -2.026031     -1.003410      1.544611
  H      -3.853737     -3.245077      4.696437
  H      -4.631681     -6.785268     12.954469
  H      -4.419184     -5.070972     12.518476
  H      -6.049027     -5.674890     12.840408
  H      -6.162590     -4.531619     10.665965
  H      -5.480794     -7.415195      8.410833
  H      -6.108904     -7.331693      5.977611
  H      -8.426645     -2.918743      4.435619
  H      -6.682774     -3.124878      4.404771
  H      -9.255890     -0.667326      3.743291
  H      -8.665264      1.711469      3.228713
  H      -5.281895     -1.147869      5.321719
  H      -6.902489     -3.358894      8.838814
  N      -4.074754      4.106617      2.116364
  H      -4.679583      4.497476      1.398795
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.345225856174
  N      -3.056718      4.157089      4.968054
  Mo     -3.756340      2.904956      3.406411
  N      -4.497513      1.353834      4.711014
  C      -3.594276      0.542296      5.529113
  C      -2.431301      1.332905      6.100167
  N      -1.621950      1.907723      5.034936
  C      -0.890412      3.124247      5.349211
  C      -1.857637      4.232587      5.770111
  C      -0.852801      0.939958      4.259287
  C      -0.961356      1.315024      2.772839
  N      -2.337394      1.616464      2.466521
  H      -1.350909      5.210422      5.664275
  H      -2.107604      4.126620      6.844764
  H      -0.360693      3.429358      4.432300
  H      -0.123137      2.972436      6.138906
  H      -0.562731      0.503655      2.141142
  H      -0.347904      2.208636      2.562375
  H      -1.294856     -0.058750      4.412710
  H       0.206434      0.889459      4.589506
  H      -4.144097      0.119357      6.386335
  H      -3.219531     -0.329508      4.955243
  H      -2.831627      2.145391      6.722120
  H      -1.835782      0.671169      6.768863
  C     -10.522140      0.775918      6.849538
  C      -9.456918      1.663720      7.459248
  O      -9.658481      2.847505      7.744928
  N      -8.253332      1.025776      7.663841
  C      -7.072533      1.540095      8.230157
  C      -5.991009      0.655862      8.426931
  C      -4.801635      1.111709      8.975499
  C      -4.683374      2.448320      9.332615
  F      -3.489702      2.873182      9.810426
  C      -5.730759      3.357957      9.143453
  C      -5.586191      4.812469      9.472992
  O      -4.988169      5.196095     10.463795
  C      -6.183374      5.805889      8.464318
  C      -5.863109      5.384999      7.054246
  C      -6.871245      5.024793      6.145886
  C      -6.510308      4.399482      4.952687
  N      -5.238023      4.144984      4.649926
  C      -4.238366      4.568071      5.476409
  C      -4.527514      5.210705      6.697683
  C      -6.923901      2.885050      8.588276
  C      -3.111743     -2.765167      8.768722
  C      -3.329513     -2.854647      7.271608
  O      -4.344479     -2.430085      6.718360
  N      -2.293266     -3.457829      6.597642
  C      -2.158284     -3.698631      5.221641
  C      -0.917883     -4.174541      4.770986
  C      -0.712706     -4.444818      3.424292
  C      -1.744144     -4.214783      2.519042
  F      -1.518352     -4.521900      1.211719
  C      -2.989587     -3.736074      2.928919
  C      -4.151937     -3.478578      2.012181
  O      -5.291785     -3.710420      2.401434
  C      -3.910379     -2.789609      0.676519
  C      -4.060673     -1.311007      0.963063
  C      -5.320356     -0.686756      0.866131
  C      -5.460090      0.609617      1.356651
  N      -4.439209      1.280648      1.896686
  C      -3.182927      0.730623      1.904528
  C      -2.970715     -0.594610      1.452736
  C      -3.188815     -3.501205      4.297423
  C      -4.598860     -5.980157     12.164684
  C      -4.847997     -6.388828     10.724964
  O      -4.438312     -7.443167     10.250700
  N      -5.561431     -5.454087     10.010026
  C      -5.968907     -5.482148      8.666883
  C      -5.803988     -6.598667      7.824361
  C      -6.247748     -6.535956      6.507915
  C      -6.828708     -5.373641      6.021042
  F      -7.275158     -5.385902      4.743046
  C      -6.988175     -4.234742      6.823451
  C      -7.500168     -2.902624      6.376763
  O      -7.850700     -2.083893      7.230791
  C      -7.507390     -2.560106      4.896729
  C      -7.287350     -1.094951      4.613578
  C      -8.268353     -0.268825      4.052902
  C      -7.908814      1.047919      3.758373
  N      -6.699401      1.574111      3.966397
  C      -5.739613      0.794402      4.532499
  C      -6.032701     -0.554397      4.872956
  C      -6.562395     -4.328933      8.155096
  H     -10.274161      0.561264      5.804968
  H     -10.595555     -0.187282      7.375677
  H     -11.474828      1.297613      6.893659
  H      -8.207741      0.042426      7.368281
  H      -6.083495     -0.391261      8.131453
  H      -3.951284      0.441451      9.116147
  H      -5.759515      6.787960      8.717027
  H      -7.273640      5.862033      8.615297
  H      -7.923874      5.152511      6.395360
  H      -7.255777      4.031410      4.248450
  H      -3.728381      5.490492      7.383938
  H      -7.760485      3.559696      8.431291
  H      -2.140240     -2.307701      9.008182
  H      -3.917751     -2.160190      9.205848
  H      -3.133722     -3.771805      9.219483
  H      -1.493857     -3.732863      7.163608
  H      -0.107558     -4.341060      5.485158
  H       0.236046     -4.836415      3.066993
  H      -2.912820     -3.010821      0.285729
  H      -4.671248     -3.136242     -0.029884
  H      -6.183587     -1.220745      0.468815
  H      -6.425408      1.117189      1.352917
  H      -1.989661     -1.066580      1.540575
  H      -4.156151     -3.146685      4.626490
  H      -4.119190     -6.808519     12.687301
  H      -3.937707     -5.093534     12.206505
  H      -5.536575     -5.725292     12.675139
  H      -5.824037     -4.612973     10.515527
  H      -5.337909     -7.499818      8.210265
  H      -6.150667     -7.395581      5.847038
  H      -8.470922     -2.908224      4.488838
  H      -6.738270     -3.150137      4.379876
  H      -9.267421     -0.642554      3.821898
  H      -8.643671      1.721102      3.301909
  H      -5.265885     -1.200668      5.291330
  H      -6.686058     -3.440950      8.778320
  N      -4.015981      4.058836      2.113710
  H      -4.630671      4.439548      1.385360
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.347087717472
  N      -3.062000      4.140921      4.998735
  Mo     -3.773839      2.903580      3.429975
  N      -4.528985      1.350541      4.719592
  C      -3.633975      0.525587      5.532211
  C      -2.463527      1.303989      6.108146
  N      -1.648783      1.883067      5.048660
  C      -0.907238      3.090986      5.373914
  C      -1.864000      4.201372      5.801629
  C      -0.884154      0.921108      4.263340
  C      -0.993530      1.306747      2.782873
  N      -2.367121      1.615185      2.481389
  H      -1.349585      5.175433      5.704966
  H      -2.115288      4.088917      6.872944
  H      -0.373455      3.398925      4.461718
  H      -0.142699      2.927837      6.163009
  H      -0.599984      0.497897      2.145033
  H      -0.376974      2.198615      2.579181
  H      -1.325512     -0.076083      4.405693
  H       0.173482      0.866379      4.591464
  H      -4.188563      0.100637      6.384284
  H      -3.265241     -0.345684      4.952520
  H      -2.856920      2.114635      6.735703
  H      -1.873856      0.633524      6.771455
  C     -10.528622      0.757998      6.772520
  C      -9.474194      1.636661      7.416014
  O      -9.686199      2.815014      7.712882
  N      -8.276026      0.993317      7.623933
  C      -7.106177      1.496490      8.210921
  C      -6.033149      0.606437      8.407704
  C      -4.845075      1.051097      8.978916
  C      -4.721599      2.381729      9.356986
  F      -3.526332      2.794947      9.851793
  C      -5.761333      3.299151      9.166191
  C      -5.606411      4.750207      9.508446
  O      -5.019832      5.119643     10.514800
  C      -6.191518      5.763336      8.509965
  C      -5.865216      5.365652      7.093408
  C      -6.873979      5.024429      6.177339
  C      -6.515286      4.411034      4.978766
  N      -5.245132      4.148431      4.678601
  C      -4.242640      4.557331      5.509044
  C      -4.528192      5.189622      6.737341
  C      -6.953996      2.837027      8.590274
  C      -2.739389     -3.079264      8.802773
  C      -3.038942     -3.059984      7.316674
  O      -4.100526     -2.643083      6.856415
  N      -2.022531     -3.570864      6.543069
  C      -1.954483     -3.733605      5.147680
  C      -0.719799     -4.142547      4.612424
  C      -0.573656     -4.354532      3.247969
  C      -1.660386     -4.137556      2.408963
  F      -1.491469     -4.395018      1.084694
  C      -2.901785     -3.721057      2.898571
  C      -4.118770     -3.489773      2.046363
  O      -5.230824     -3.744837      2.490656
  C      -3.954339     -2.784778      0.700525
  C      -4.102124     -1.307251      0.989858
  C      -5.363684     -0.689004      0.911076
  C      -5.496643      0.609569      1.394897
  N      -4.469791      1.281655      1.919264
  C      -3.215196      0.734833      1.917884
  C      -3.007621     -0.587900      1.462700
  C      -3.038436     -3.536570      4.284647
  C      -4.672371     -5.728399     12.213068
  C      -4.928887     -6.171142     10.785100
  O      -4.498315     -7.226953     10.324979
  N      -5.673868     -5.269169     10.056088
  C      -6.089073     -5.339451      8.715567
  C      -5.910439     -6.477617      7.906237
  C      -6.353261     -6.457482      6.587238
  C      -6.942941     -5.313423      6.065756
  F      -7.381862     -5.361336      4.783431
  C      -7.114520     -4.153989      6.834883
  C      -7.615287     -2.836092      6.337924
  O      -8.000963     -1.996532      7.152018
  C      -7.573203     -2.534118      4.850478
  C      -7.331778     -1.077200      4.552362
  C      -8.289707     -0.248203      3.956702
  C      -7.911425      1.063749      3.665470
  N      -6.706196      1.582888      3.911080
  C      -5.770206      0.800076      4.513831
  C      -6.080025     -0.546089      4.843002
  C      -6.696695     -4.207627      8.170700
  H     -10.261898      0.566417      5.722248
  H     -10.604413     -0.217350      7.277102
  H     -11.492364      1.275202      6.813676
  H      -8.226327      0.014449      7.320613
  H      -6.126543     -0.433173      8.091176
  H      -3.998664      0.376219      9.115153
  H      -5.766720      6.740365      8.780997
  H      -7.282706      5.821259      8.653333
  H      -7.926695      5.155739      6.426585
  H      -7.260768      4.057091      4.267279
  H      -3.728010      5.456171      7.428596
  H      -7.785093      3.517766      8.427422
  H      -1.773835     -2.604713      9.028115
  H      -3.537560     -2.545661      9.327935
  H      -2.700941     -4.116070      9.169830
  H      -1.183581     -3.849028      7.046115
  H       0.132052     -4.307463      5.276420
  H       0.370591     -4.696551      2.826831
  H      -2.974497     -2.993411      0.261068
  H      -4.746677     -3.136776      0.029141
  H      -6.230475     -1.226384      0.529403
  H      -6.463422      1.115393      1.406871
  H      -2.026557     -1.057942      1.540676
  H      -4.003188     -3.233361      4.677893
  H      -4.164073     -6.537354     12.746639
  H      -4.034528     -4.831592     12.230782
  H      -5.611114     -5.481907     12.730551
  H      -5.950420     -4.420920     10.543416
  H      -5.432353     -7.361933      8.318364
  H      -6.245333     -7.334897      5.949601
  H      -8.527663     -2.883833      4.419104
  H      -6.790745     -3.138851      4.369674
  H      -9.285683     -0.614643      3.702481
  H      -8.630595      1.742272      3.191005
  H      -5.329863     -1.197171      5.284183
  H      -6.826307     -3.302050      8.766324
  N      -4.024063      4.067825      2.141433
  H      -4.627781      4.462046      1.415645
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.347431171131
  N      -3.044343      4.116483      5.003607
  Mo     -3.755481      2.890393      3.424237
  N      -4.523167      1.339084      4.708756
  C      -3.635689      0.499238      5.510164
  C      -2.461564      1.264526      6.094906
  N      -1.641236      1.850775      5.046570
  C      -0.897731      3.053586      5.385773
  C      -1.851398      4.164513      5.814386
  C      -0.876703      0.895236      4.257107
  C      -0.980185      1.289001      2.781475
  N      -2.349975      1.601019      2.477830
  H      -1.330963      5.136122      5.728375
  H      -2.109659      4.046122      6.882261
  H      -0.356054      3.365716      4.481276
  H      -0.140004      2.882042      6.177974
  H      -0.587608      0.483674      2.140076
  H      -0.361192      2.179494      2.586503
  H      -1.320021     -0.100818      4.389449
  H       0.177935      0.837309      4.588693
  H      -4.192926      0.070711      6.357023
  H      -3.273912     -0.367241      4.920834
  H      -2.850195      2.069598      6.729776
  H      -1.877838      0.585143      6.751908
  C     -10.486516      0.663427      6.752326
  C      -9.445106      1.559809      7.392020
  O      -9.677844      2.734654      7.684602
  N      -8.240593      0.931351      7.597107
  C      -7.079324      1.440098      8.184457
  C      -6.004935      0.554359      8.372494
  C      -4.814322      1.001596      8.942150
  C      -4.693383      2.330032      9.332458
  F      -3.496952      2.744876      9.830081
  C      -5.737989      3.243294      9.152116
  C      -5.593693      4.692701      9.508712
  O      -5.002296      5.057645     10.515052
  C      -6.182071      5.710570      8.517189
  C      -5.853281      5.327560      7.096796
  C      -6.859811      4.994528      6.175727
  C      -6.497318      4.392439      4.973208
  N      -5.225952      4.133288      4.674133
  C      -4.225700      4.533981      5.509955
  C      -4.515249      5.155007      6.742326
  C      -6.930130      2.779313      8.571509
  C      -2.927234     -3.031098      8.858400
  C      -3.190663     -3.013428      7.365388
  O      -4.234396     -2.581008      6.881594
  N      -2.160502     -3.532996      6.612853
  C      -2.063028     -3.705108      5.219302
  C      -0.811377     -4.107374      4.711575
  C      -0.630412     -4.319401      3.351244
  C      -1.698486     -4.111377      2.487654
  F      -1.492311     -4.369084      1.167766
  C      -2.957263     -3.706313      2.947731
  C      -4.155553     -3.485366      2.064853
  O      -5.272251     -3.771355      2.467593
  C      -3.959567     -2.797746      0.708085
  C      -4.088575     -1.314626      0.980242
  C      -5.343341     -0.689481      0.886140
  C      -5.473529      0.608074      1.366328
  N      -4.450166      1.273962      1.901672
  C      -3.198162      0.723808      1.909696
  C      -2.993102     -0.599420      1.456564
  C      -3.129280     -3.519646      4.331528
  C      -4.544140     -5.643809     12.149178
  C      -4.794807     -6.079348     10.718140
  O      -4.304449     -7.098675     10.232340
  N      -5.603192     -5.212285     10.012376
  C      -6.028814     -5.283605      8.672508
  C      -5.815135     -6.404797      7.847363
  C      -6.270350     -6.385782      6.530320
  C      -6.906303     -5.257808      6.026188
  F      -7.353610     -5.302617      4.745739
  C      -7.113526     -4.115313      6.811053
  C      -7.651077     -2.807449      6.329214
  O      -8.071587     -1.994964      7.151769
  C      -7.624821     -2.488352      4.845614
  C      -7.370756     -1.029230      4.572431
  C      -8.327247     -0.174952      4.011290
  C      -7.934541      1.136956      3.737541
  N      -6.713877      1.629404      3.960896
  C      -5.777948      0.817941      4.524390
  C      -6.105253     -0.524702      4.846453
  C      -6.683392     -4.168916      8.144800
  H     -10.221850      0.480476      5.698748
  H     -10.536065     -0.312710      7.252050
  H     -11.463748      1.160097      6.800566
  H      -8.182875     -0.046423      7.296443
  H      -6.095370     -0.485823      8.049621
  H      -3.965783      0.329061      9.067198
  H      -5.762210      6.686627      8.795387
  H      -7.272808      5.762091      8.661656
  H      -7.913157      5.121955      6.424176
  H      -7.240305      4.042827      4.258061
  H      -3.717113      5.414289      7.438598
  H      -7.762220      3.456489      8.414374
  H      -1.953840     -2.583338      9.105602
  H      -3.721309     -2.472290      9.360384
  H      -2.929457     -4.065688      9.231318
  H      -1.333739     -3.813814      7.133323
  H       0.026955     -4.262585      5.393961
  H       0.328738     -4.653935      2.950926
  H      -2.977465     -3.026649      0.281264
  H      -4.753180     -3.143313      0.030937
  H      -6.210078     -1.223191      0.499432
  H      -6.435420      1.117147      1.366620
  H      -2.015872     -1.073465      1.543064
  H      -4.108183     -3.222632      4.702878
  H      -3.983423     -6.431126     12.664705
  H      -3.958171     -4.714548     12.172461
  H      -5.488611     -5.456119     12.681556
  H      -5.920413     -4.387371     10.516263
  H      -5.300588     -7.275394      8.245917
  H      -6.135905     -7.252382      5.881092
  H      -8.589672     -2.819043      4.422460
  H      -6.856621     -3.095436      4.345099
  H      -9.333328     -0.521082      3.771522
  H      -8.650850      1.834970      3.288522
  H      -5.355962     -1.197093      5.259653
  H      -6.839273     -3.274452      8.752252
  N      -3.995544      4.062033      2.139245
  H      -4.591775      4.466051      1.414448
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.348055783236
  N      -3.029555      4.093703      5.016272
  Mo     -3.755573      2.891928      3.424972
  N      -4.501539      1.313585      4.691339
  C      -3.599068      0.465943      5.468407
  C      -2.422254      1.226781      6.053273
  N      -1.616324      1.833891      5.004600
  C      -0.873815      3.033435      5.356464
  C      -1.827813      4.132450      5.815087
  C      -0.855393      0.896367      4.188636
  C      -0.980501      1.315400      2.720599
  N      -2.356724      1.624077      2.439988
  H      -1.312605      5.108021      5.740707
  H      -2.074578      3.993646      6.884028
  H      -0.342952      3.363422      4.451265
  H      -0.106816      2.850638      6.137715
  H      -0.590825      0.523807      2.060295
  H      -0.369713      2.213570      2.532698
  H      -1.289434     -0.105403      4.308536
  H       0.204575      0.839717      4.505770
  H      -4.143472      0.015687      6.312818
  H      -3.235141     -0.384459      4.857585
  H      -2.807116      2.019283      6.706771
  H      -1.827705      0.538214      6.691620
  C     -10.510742      0.651444      6.802628
  C      -9.446963      1.515085      7.448100
  O      -9.650302      2.691401      7.757921
  N      -8.250914      0.862836      7.632863
  C      -7.073857      1.349787      8.213505
  C      -6.007345      0.448995      8.381793
  C      -4.806595      0.875668      8.941122
  C      -4.666245      2.198637      9.342930
  F      -3.461638      2.592704      9.833217
  C      -5.701412      3.126527      9.183875
  C      -5.537563      4.569065      9.561130
  O      -4.933451      4.911642     10.566788
  C      -6.133354      5.608004      8.596266
  C      -5.819192      5.253555      7.165260
  C      -6.834420      4.939839      6.247677
  C      -6.483342      4.362203      5.029667
  N      -5.214646      4.110753      4.711660
  C      -4.206405      4.496271      5.545036
  C      -4.484934      5.091449      6.792707
  C      -6.903849      2.683568      8.611387
  C      -2.995470     -3.032632      8.787086
  C      -3.239322     -3.005596      7.291902
  O      -4.291765     -2.604485      6.798598
  N      -2.180512     -3.478506      6.548856
  C      -2.062220     -3.633511      5.156382
  C      -0.790040     -3.970901      4.657456
  C      -0.588464     -4.158099      3.296346
  C      -1.656543     -3.986890      2.423681
  F      -1.424743     -4.215449      1.101815
  C      -2.935736     -3.645390      2.876295
  C      -4.137328     -3.461170      1.989275
  O      -5.245596     -3.781437      2.392609
  C      -3.965518     -2.761258      0.637211
  C      -4.100162     -1.281645      0.928857
  C      -5.359727     -0.660917      0.859439
  C      -5.490503      0.630513      1.358529
  N      -4.463046      1.295749      1.887519
  C      -3.208292      0.750501      1.871005
  C      -3.001900     -0.565877      1.397934
  C      -3.127523     -3.487641      4.260862
  C      -4.731243     -5.426362     12.300225
  C      -4.898755     -5.900697     10.869409
  O      -4.337357     -6.901301     10.425526
  N      -5.721244     -5.091387     10.115602
  C      -6.084574     -5.206212      8.760810
  C      -5.804119     -6.338856      7.972454
  C      -6.206334     -6.364762      6.638581
  C      -6.853402     -5.268671      6.082277
  F      -7.252891     -5.358888      4.789655
  C      -7.122242     -4.113789      6.829055
  C      -7.673434     -2.832399      6.295466
  O      -8.131610     -2.005406      7.085084
  C      -7.589394     -2.539484      4.807350
  C      -7.327039     -1.084141      4.519138
  C      -8.277462     -0.241148      3.932816
  C      -7.893084      1.073939      3.667245
  N      -6.682636      1.578301      3.914749
  C      -5.748844      0.777602      4.496051
  C      -6.069903     -0.568550      4.816237
  C      -6.746361     -4.123500      8.179894
  H     -10.263809      0.492475      5.742858
  H     -10.569962     -0.336260      7.278316
  H     -11.475640      1.162714      6.877061
  H      -8.216140     -0.115806      7.325091
  H      -6.113196     -0.586549      8.050168
  H      -3.964177      0.192132      9.049311
  H      -5.709134      6.577863      8.889871
  H      -7.222705      5.657937      8.752853
  H      -7.885204      5.061439      6.509194
  H      -7.233348      4.027688      4.314970
  H      -3.680200      5.339034      7.485442
  H      -7.729427      3.372736      8.470306
  H      -2.034854     -2.565777      9.051539
  H      -3.810206     -2.496288      9.284936
  H      -2.979223     -4.072113      9.148159
  H      -1.350254     -3.734403      7.076583
  H       0.048431     -4.094606      5.346480
  H       0.387647     -4.442631      2.901684
  H      -2.989825     -2.980154      0.191760
  H      -4.767478     -3.105492     -0.029275
  H      -6.229231     -1.194560      0.478435
  H      -6.455562      1.134100      1.379666
  H      -2.020316     -1.035175      1.464114
  H      -4.121846     -3.244123      4.625876
  H      -4.158110     -6.175101     12.854863
  H      -4.190264     -4.467759     12.328214
  H      -5.704741     -5.274774     12.788186
  H      -6.096068     -4.272635     10.588228
  H      -5.282468     -7.184533      8.412542
  H      -6.023388     -7.242583      6.018394
  H      -8.540258     -2.873249      4.357986
  H      -6.807085     -3.155898      4.343500
  H      -9.276152     -0.596450      3.676034
  H      -8.609453      1.765425      3.208955
  H      -5.323997     -1.232200      5.250215
  H      -6.952097     -3.220410      8.758604
  N      -4.014174      4.083115      2.163138
  H      -4.621124      4.499267      1.452468
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.348331177180
  N      -3.007827      4.038912      5.017352
  Mo     -3.741676      2.843070      3.425405
  N      -4.497905      1.266947      4.691246
  C      -3.599808      0.405175      5.460215
  C      -2.417003      1.155606      6.049349
  N      -1.607945      1.765155      5.002221
  C      -0.859123      2.959364      5.361772
  C      -1.808003      4.065106      5.820800
  C      -0.848534      0.827259      4.182454
  C      -0.974394      1.253228      2.713801
  N      -2.351679      1.568312      2.436615
  H      -1.285902      5.037436      5.751211
  H      -2.060728      3.924611      6.888975
  H      -0.322962      3.288841      4.458132
  H      -0.095568      2.768110      6.145983
  H      -0.587133      0.461786      2.050095
  H      -0.360795      2.151148      2.526587
  H      -1.282886     -0.176599      4.300372
  H       0.213021      0.767826      4.497954
  H      -4.145714     -0.047594      6.303643
  H      -3.240782     -0.444779      4.841964
  H      -2.797280      1.947920      6.708726
  H      -1.825704      0.458107      6.683800
  C     -10.571645      0.743321      6.796356
  C      -9.480687      1.578302      7.436340
  O      -9.649963      2.760041      7.748994
  N      -8.302048      0.894192      7.625351
  C      -7.114507      1.358503      8.208866
  C      -6.057792      0.442651      8.379195
  C      -4.853086      0.851514      8.940981
  C      -4.696141      2.171781      9.340831
  F      -3.486241      2.549453      9.827072
  C      -5.718799      3.114309      9.179471
  C      -5.531994      4.553024      9.554083
  O      -4.916554      4.887320     10.555029
  C      -6.108784      5.598100      8.585228
  C      -5.792524      5.231221      7.157844
  C      -6.807755      4.926448      6.236478
  C      -6.458857      4.342833      5.020362
  N      -5.192216      4.076715      4.707330
  C      -4.182432      4.451280      5.544967
  C      -4.458736      5.050212      6.792108
  C      -6.926736      2.689032      8.607863
  C      -2.978147     -2.993597      8.810846
  C      -3.210343     -2.944248      7.312821
  O      -4.284121     -2.611462      6.814082
  N      -2.119460     -3.335038      6.571904
  C      -1.991515     -3.478955      5.179193
  C      -0.699933     -3.720249      4.678834
  C      -0.491814     -3.905741      3.319034
  C      -1.574392     -3.829234      2.450358
  F      -1.329315     -4.053505      1.131832
  C      -2.873803     -3.580902      2.904451
  C      -4.093508     -3.500626      2.025813
  O      -5.184075     -3.838233      2.470424
  C      -3.981908     -2.817852      0.664571
  C      -4.115693     -1.336290      0.945238
  C      -5.376308     -0.713112      0.887986
  C      -5.497806      0.585153      1.376669
  N      -4.462424      1.250050      1.893246
  C      -3.209245      0.698516      1.870317
  C      -3.010681     -0.619218      1.396835
  C      -3.067961     -3.420364      4.287130
  C      -4.645733     -5.427703     12.218881
  C      -4.849157     -5.893295     10.789516
  O      -4.265701     -6.865420     10.313336
  N      -5.727396     -5.108739     10.075773
  C      -6.122299     -5.221549      8.732180
  C      -5.858478     -6.353515      7.938220
  C      -6.291938     -6.380908      6.615601
  C      -6.949857     -5.284281      6.075200
  F      -7.381769     -5.376783      4.793215
  C      -7.197286     -4.126897      6.827106
  C      -7.741810     -2.839042      6.304978
  O      -8.175947     -2.007342      7.103576
  C      -7.659641     -2.533409      4.817580
  C      -7.369568     -1.080656      4.537772
  C      -8.314054     -0.213726      3.975796
  C      -7.906503      1.093654      3.707137
  N      -6.681571      1.570993      3.935946
  C      -5.754549      0.749675      4.500529
  C      -6.096830     -0.592773      4.817668
  C      -6.795494     -4.138075      8.168431
  H     -10.340393      0.588633      5.732111
  H     -10.652950     -0.249220      7.265689
  H     -11.520960      1.278272      6.885718
  H      -8.292183     -0.087238      7.319284
  H      -6.172460     -0.588134      8.045088
  H      -4.017931      0.157173      9.050355
  H      -5.671131      6.563124      8.878324
  H      -7.198667      5.664636      8.735095
  H      -7.858233      5.063290      6.492270
  H      -7.210465      4.019230      4.301159
  H      -3.653817      5.291321      7.487297
  H      -7.744186      3.390961      8.464764
  H      -2.052012     -2.475635      9.097739
  H      -3.828574     -2.523046      9.313661
  H      -2.899401     -4.039822      9.144680
  H      -1.277141     -3.543219      7.102482
  H       0.147971     -3.774864      5.365963
  H       0.499962     -4.118843      2.922955
  H      -3.022597     -3.035908      0.187117
  H      -4.802946     -3.176748      0.034294
  H      -6.251305     -1.247111      0.519849
  H      -6.462415      1.094265      1.402964
  H      -2.028683     -1.090263      1.454579
  H      -4.075541     -3.249983      4.654529
  H      -4.025090     -6.160381     12.743504
  H      -4.138655     -4.450671     12.236873
  H      -5.604950     -5.317340     12.745467
  H      -6.107088     -4.302926     10.565693
  H      -5.325140     -7.198821      8.364201
  H      -6.124679     -7.259329      5.991769
  H      -8.622325     -2.841481      4.372540
  H      -6.892512     -3.158993      4.341657
  H      -9.324489     -0.547152      3.734208
  H      -8.615918      1.802321      3.262150
  H      -5.358399     -1.272828      5.237406
  H      -6.982992     -3.233757      8.750770
  N      -3.991134      4.034465      2.163267
  H      -4.591595      4.454700      1.450058
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.348759841355
  N      -2.995491      4.015957      5.021476
  Mo     -3.741665      2.836529      3.422645
  N      -4.488238      1.247519      4.681484
  C      -3.583937      0.377945      5.432531
  C      -2.396249      1.121410      6.020326
  N      -1.595862      1.742466      4.974385
  C      -0.845257      2.932586      5.342540
  C      -1.791637      4.031914      5.819324
  C      -0.841876      0.815138      4.138993
  C      -0.980036      1.256363      2.676716
  N      -2.359214      1.571325      2.412728
  H      -1.269717      5.004897      5.758718
  H      -2.039110      3.878515      6.886519
  H      -0.314406      3.272295      4.440181
  H      -0.077858      2.732567      6.119902
  H      -0.596293      0.473537      2.001701
  H      -0.370127      2.157233      2.495171
  H      -1.272527     -0.190520      4.248973
  H       0.221752      0.755138      4.445542
  H      -4.122116     -0.085237      6.274297
  H      -3.228967     -0.464036      4.801951
  H      -2.769608      1.905905      6.691775
  H      -1.800076      0.416923      6.641029
  C     -10.574264      0.753604      6.776583
  C      -9.479368      1.571863      7.430279
  O      -9.644807      2.748045      7.764716
  N      -8.302532      0.880277      7.601068
  C      -7.109476      1.327114      8.186680
  C      -6.058880      0.401347      8.333299
  C      -4.848607      0.790860      8.896921
  C      -4.678608      2.103084      9.319411
  F      -3.462827      2.463184      9.805016
  C      -5.694564      3.055538      9.180222
  C      -5.494074      4.487852      9.572709
  O      -4.871818      4.805846     10.574985
  C      -6.073398      5.546879      8.621231
  C      -5.765564      5.194679      7.188297
  C      -6.786311      4.902946      6.268983
  C      -6.445107      4.330186      5.045688
  N      -5.180939      4.063058      4.723520
  C      -4.166017      4.425384      5.559746
  C      -4.434439      5.011736      6.814375
  C      -6.909178      2.648687      8.609405
  C      -3.006394     -3.036909      8.802341
  C      -3.239646     -2.984025      7.306014
  O      -4.329224     -2.701499      6.810284
  N      -2.125307     -3.299389      6.562606
  C      -1.986123     -3.414073      5.168702
  C      -0.682113     -3.573169      4.667228
  C      -0.463226     -3.728606      3.305120
  C      -1.547201     -3.699888      2.435174
  F      -1.284644     -3.887691      1.113045
  C      -2.859151     -3.526977      2.889797
  C      -4.083672     -3.489985      2.013218
  O      -5.157242     -3.874526      2.458214
  C      -4.002572     -2.810973      0.645933
  C      -4.131962     -1.328622      0.925300
  C      -5.393169     -0.707417      0.880741
  C      -5.511792      0.589089      1.372612
  N      -4.473794      1.253580      1.883231
  C      -3.220001      0.704380      1.847500
  C      -3.023658     -0.610114      1.365887
  C      -3.062253     -3.400676      4.275465
  C      -4.740527     -5.345193     12.295593
  C      -4.889193     -5.809741     10.859476
  O      -4.243908     -6.744798     10.388007
  N      -5.798898     -5.072887     10.134633
  C      -6.155727     -5.195520      8.780219
  C      -5.846971     -6.322498      7.995901
  C      -6.244831     -6.361502      6.661727
  C      -6.913776     -5.281310      6.101895
  F      -7.310405     -5.384086      4.809846
  C      -7.206226     -4.128722      6.844273
  C      -7.759259     -2.852519      6.304134
  O      -8.239709     -2.031713      7.088248
  C      -7.656230     -2.550498      4.817449
  C      -7.361999     -1.097332      4.540454
  C      -8.309134     -0.228230      3.986856
  C      -7.901487      1.078801      3.716670
  N      -6.674965      1.553909      3.940204
  C      -5.745770      0.731192      4.498216
  C      -6.086900     -0.612545      4.813702
  C      -6.837871     -4.128139      8.196334
  H     -10.353430      0.631760      5.706711
  H     -10.648023     -0.251483      7.215708
  H     -11.524181      1.283600      6.890306
  H      -8.299679     -0.094724      7.275587
  H      -6.183669     -0.623432      7.981856
  H      -4.019871      0.087989      8.991494
  H      -5.631178      6.506544      8.923131
  H      -7.162130      5.614350      8.777555
  H      -7.834928      5.041559      6.530838
  H      -7.201070      4.018543      4.326286
  H      -3.625492      5.243084      7.507942
  H      -7.721080      3.358547      8.483703
  H      -2.101803     -2.483888      9.095045
  H      -3.876873     -2.607421      9.309370
  H      -2.884948     -4.082381      9.124838
  H      -1.274998     -3.472138      7.092378
  H       0.166899     -3.588838      5.354653
  H       0.539446     -3.879565      2.907147
  H      -3.053885     -3.029552      0.146813
  H      -4.838538     -3.173109      0.035952
  H      -6.270783     -1.241694      0.519213
  H      -6.475634      1.096696      1.405789
  H      -2.040363     -1.078471      1.411996
  H      -4.077232     -3.287926      4.642856
  H      -4.094837     -6.048877     12.828456
  H      -4.284527     -4.342990     12.330244
  H      -5.714589     -5.287944     12.801952
  H      -6.225426     -4.287634     10.619285
  H      -5.304357     -7.154345      8.436814
  H      -6.040912     -7.236340      6.044725
  H      -8.615191     -2.853919      4.363087
  H      -6.886671     -3.178993      4.351373
  H      -9.321023     -0.560770      3.750540
  H      -8.611322      1.788445      3.274900
  H      -5.346766     -1.294641      5.226886
  H      -7.057891     -3.226731      8.771593
  N      -3.998054      4.039033      2.172697
  H      -4.601658      4.469111      1.466965
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.348973868618
  N      -2.982717      3.969997      5.072959
  Mo     -3.727973      2.826535      3.446469
  N      -4.493520      1.219783      4.675359
  C      -3.599584      0.331208      5.413535
  C      -2.410035      1.052895      6.022012
  N      -1.600121      1.688200      4.994114
  C      -0.844247      2.865404      5.391747
  C      -1.786847      3.959608      5.882495
  C      -0.847906      0.773454      4.145598
  C      -0.973809      1.243657      2.692943
  N      -2.348129      1.570586      2.425194
  H      -1.257571      4.929669      5.848433
  H      -2.045757      3.785003      6.942658
  H      -0.303276      3.219313      4.501970
  H      -0.085910      2.644917      6.171368
  H      -0.589973      0.472697      2.005042
  H      -0.358051      2.143982      2.534844
  H      -1.284743     -0.230796      4.232857
  H       0.212399      0.701849      4.457234
  H      -4.144641     -0.144625      6.242901
  H      -3.245561     -0.499595      4.770435
  H      -2.778479      1.826196      6.707824
  H      -1.822933      0.331493      6.630482
  C     -10.595529      0.719915      6.753529
  C      -9.505435      1.531723      7.424658
  O      -9.670667      2.710021      7.750288
  N      -8.334971      0.833379      7.602312
  C      -7.142791      1.266905      8.192179
  C      -6.103332      0.330053      8.331589
  C      -4.887907      0.703141      8.899723
  C      -4.704001      2.009933      9.335668
  F      -3.484390      2.353027      9.829068
  C      -5.711270      2.972575      9.206095
  C      -5.499721      4.399996      9.611950
  O      -4.875963      4.704454     10.618609
  C      -6.074135      5.472633      8.671810
  C      -5.760000      5.138039      7.235565
  C      -6.776633      4.867900      6.304718
  C      -6.430524      4.313398      5.074985
  N      -5.165865      4.042804      4.757635
  C      -4.154390      4.382473      5.606889
  C      -4.427702      4.949135      6.869092
  C      -6.929572      2.582234      8.628357
  C      -3.007163     -3.108239      8.788286
  C      -3.236675     -3.037541      7.292185
  O      -4.316444     -2.719424      6.797677
  N      -2.124516     -3.358338      6.545287
  C      -1.986481     -3.458623      5.149253
  C      -0.681761     -3.604899      4.640366
  C      -0.466716     -3.733874      3.274648
  C      -1.553511     -3.693308      2.409579
  F      -1.288724     -3.849585      1.083358
  C      -2.866468     -3.533881      2.870321
  C      -4.097587     -3.472149      2.001942
  O      -5.159718     -3.903108      2.426397
  C      -4.021326     -2.793065      0.630467
  C      -4.127035     -1.306603      0.902643
  C      -5.382822     -0.677647      0.854258
  C      -5.497039      0.615047      1.353600
  N      -4.459722      1.270054      1.875695
  C      -3.209247      0.716047      1.842445
  C      -3.016253     -0.593984      1.348507
  C      -3.064882     -3.434237      4.259287
  C      -4.662008     -5.031757     12.279289
  C      -4.787932     -5.518705     10.848937
  O      -4.052280     -6.380547     10.366910
  N      -5.788149     -4.892041     10.137905
  C      -6.139735     -5.056118      8.784741
  C      -5.778090     -6.182858      8.023513
  C      -6.167519     -6.265154      6.687847
  C      -6.882907     -5.227119      6.105101
  F      -7.265814     -5.367348      4.811650
  C      -7.233997     -4.077134      6.825344
  C      -7.827603     -2.834049      6.254804
  O      -8.349977     -2.017248      7.015304
  C      -7.699228     -2.543548      4.768291
  C      -7.388562     -1.091971      4.500345
  C      -8.328658     -0.205542      3.961773
  C      -7.906429      1.100103      3.704672
  N      -6.674622      1.558366      3.934006
  C      -5.754462      0.718926      4.482046
  C      -6.107887     -0.626668      4.775705
  C      -6.870992     -4.033742      8.179197
  H     -10.370713      0.618595      5.680751
  H     -10.664864     -0.292832      7.172311
  H     -11.551410      1.243632      6.872624
  H      -8.338150     -0.139551      7.277469
  H      -6.239791     -0.692113      7.972211
  H      -4.068347     -0.009815      8.989510
  H      -5.631215      6.427301      8.986495
  H      -7.163085      5.540621      8.823596
  H      -7.826037      5.010834      6.561090
  H      -7.183537      4.019508      4.345208
  H      -3.622211      5.162553      7.572475
  H      -7.734542      3.299499      8.510105
  H      -2.078731     -2.599640      9.086455
  H      -3.856945     -2.644651      9.297080
  H      -2.935495     -4.159804      9.103691
  H      -1.277942     -3.551848      7.073511
  H       0.170253     -3.624014      5.323403
  H       0.536662     -3.869483      2.868761
  H      -3.083870     -3.029532      0.115756
  H      -4.875604     -3.143023      0.036974
  H      -6.261883     -1.205050      0.486634
  H      -6.457470      1.127332      1.381886
  H      -2.035228     -1.064229      1.394580
  H      -4.079854     -3.321115      4.630459
  H      -3.936377     -5.661756     12.803923
  H      -4.311058     -3.989668     12.299660
  H      -5.628174     -5.070041     12.803342
  H      -6.278122     -4.142766     10.620513
  H      -5.196303     -6.979205      8.480397
  H      -5.919366     -7.140985      6.087478
  H      -8.656255     -2.835538      4.301638
  H      -6.927777     -3.179983      4.315981
  H      -9.344729     -0.524286      3.725860
  H      -8.607095      1.823172      3.270198
  H      -5.375127     -1.323459      5.178432
  H      -7.129836     -3.131091      8.736358
  N      -3.964351      4.052615      2.214982
  H      -4.553186      4.505339      1.512402
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.349276400886
  N      -2.978404      3.955548      5.080678
  Mo     -3.735001      2.830738      3.446203
  N      -4.472863      1.200366      4.665008
  C      -3.562141      0.308714      5.378408
  C      -2.369291      1.029231      5.981446
  N      -1.577824      1.686248      4.952766
  C      -0.827384      2.863866      5.359302
  C      -1.774119      3.941726      5.877972
  C      -0.828299      0.791082      4.080694
  C      -0.977088      1.282419      2.637080
  N      -2.357854      1.599917      2.391176
  H      -1.253571      4.916928      5.854714
  H      -2.020968      3.747205      6.937871
  H      -0.300075      3.236221      4.468704
  H      -0.058361      2.637850      6.126819
  H      -0.594227      0.526301      1.932275
  H      -0.372196      2.191299      2.485690
  H      -1.254203     -0.218468      4.157370
  H       0.236774      0.724545      4.377508
  H      -4.091503     -0.184202      6.208142
  H      -3.209743     -0.509023      4.718527
  H      -2.732815      1.789114      6.684762
  H      -1.768815      0.302380      6.570423
  C     -10.617319      0.748934      6.739777
  C      -9.518537      1.526200      7.436933
  O      -9.668353      2.697174      7.794686
  N      -8.358375      0.807309      7.599877
  C      -7.158109      1.212765      8.193508
  C      -6.129997      0.260362      8.309183
  C      -4.905209      0.608221      8.872372
  C      -4.700906      1.905453      9.327935
  F      -3.473108      2.224964      9.815932
  C      -5.697386      2.882446      9.224160
  C      -5.466381      4.301249      9.649762
  O      -4.824689      4.584907     10.650839
  C      -6.042606      5.391509      8.731239
  C      -5.740533      5.077256      7.287591
  C      -6.764747      4.816694      6.362523
  C      -6.427756      4.279319      5.122636
  N      -5.164973      4.020253      4.788851
  C      -4.146920      4.352849      5.632759
  C      -4.411044      4.898811      6.905957
  C      -6.925094      2.516972      8.650867
  C      -2.956540     -3.199702      8.715445
  C      -3.193817     -3.098868      7.222603
  O      -4.286178     -2.806802      6.739167
  N      -2.076105     -3.374520      6.464725
  C      -1.940884     -3.441097      5.066393
  C      -0.634619     -3.533151      4.549455
  C      -0.422519     -3.625712      3.180327
  C      -1.513916     -3.602510      2.320536
  F      -1.248930     -3.720245      0.989858
  C      -2.829091     -3.496810      2.789193
  C      -4.067160     -3.462157      1.929221
  O      -5.119111     -3.903081      2.368361
  C      -4.023700     -2.759755      0.569133
  C      -4.132905     -1.276773      0.861494
  C      -5.393804     -0.655608      0.833817
  C      -5.511980      0.631604      1.346314
  N      -4.473359      1.289560      1.862520
  C      -3.219415      0.744442      1.809567
  C      -3.022040     -0.559230      1.299941
  C      -3.023224     -3.432740      4.180844
  C      -4.903004     -4.865783     12.447597
  C      -4.927455     -5.358236     11.014116
  O      -4.106028     -6.158599     10.566094
  N      -5.939145     -4.808906     10.257665
  C      -6.204791     -4.991720      8.887143
  C      -5.763992     -6.111843      8.159030
  C      -6.078761     -6.221067      6.805700
  C      -6.799981     -5.215833      6.174847
  F      -7.115278     -5.386012      4.867082
  C      -7.228333     -4.071584      6.862332
  C      -7.842610     -2.858475      6.250846
  O      -8.428834     -2.054682      6.978782
  C      -7.669322     -2.576748      4.766493
  C      -7.360744     -1.123172      4.503731
  C      -8.309179     -0.236350      3.981227
  C      -7.896809      1.074516      3.737034
  N      -6.664752      1.535838      3.958769
  C      -5.734199      0.694866      4.486323
  C      -6.079294     -0.655574      4.772161
  C      -6.936992     -4.001346      8.232527
  H     -10.400294      0.695412      5.662161
  H     -10.688550     -0.281130      7.112403
  H     -11.568948      1.271300      6.888006
  H      -8.377169     -0.158418      7.254642
  H      -6.282725     -0.754102      7.935028
  H      -4.094388     -0.116834      8.943196
  H      -5.593683      6.339692      9.056537
  H      -7.129985      5.461130      8.892269
  H      -7.812209      4.951638      6.630573
  H      -7.186233      3.992174      4.395783
  H      -3.599873      5.106308      7.604444
  H      -7.721820      3.246110      8.551464
  H      -2.029445     -2.692869      9.019992
  H      -3.806627     -2.752189      9.238304
  H      -2.878468     -4.257977      9.008366
  H      -1.223097     -3.558657      6.986164
  H       0.220973     -3.537064      5.228181
  H       0.582646     -3.718420      2.767019
  H      -3.097893     -2.986819      0.028914
  H      -4.890520     -3.105719     -0.007108
  H      -6.273434     -1.185130      0.469884
  H      -6.475556      1.137093      1.388040
  H      -2.035731     -1.020133      1.326900
  H      -4.039574     -3.361500      4.557480
  H      -4.161584     -5.444674     13.007380
  H      -4.625219     -3.801573     12.481382
  H      -5.887847     -4.970590     12.925275
  H      -6.500287     -4.092876     10.712529
  H      -5.181248     -6.883765      8.654723
  H      -5.770644     -7.094526      6.230053
  H      -8.613592     -2.871181      4.276509
  H      -6.883878     -3.211469      4.337853
  H      -9.326162     -0.557499      3.753144
  H      -8.605443      1.799054      3.318779
  H      -5.339662     -1.353907      5.159705
  H      -7.258614     -3.104716      8.766525
  N      -3.993592      4.071168      2.234383
  H      -4.591704      4.532046      1.544755
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.349353715248
  N      -2.970144      3.927489      5.105001
  Mo     -3.727183      2.808567      3.467358
  N      -4.480955      1.181562      4.681203
  C      -3.578597      0.281705      5.396288
  C      -2.383182      0.993077      6.006580
  N      -1.583007      1.648377      4.982192
  C      -0.827381      2.821330      5.393325
  C      -1.770107      3.905458      5.908612
  C      -0.834408      0.749615      4.111594
  C      -0.974131      1.245624      2.667030
  N      -2.353083      1.571257      2.416058
  H      -1.243639      4.877734      5.889090
  H      -2.024215      3.711116      6.967432
  H      -0.294423      3.191334      4.504420
  H      -0.062636      2.589758      6.164193
  H      -0.592057      0.488868      1.962030
  H      -0.363540      2.152004      2.519733
  H      -1.266974     -0.258623      4.185538
  H       0.229841      0.675747      4.412537
  H      -4.114158     -0.210948      6.222980
  H      -3.229012     -0.537079      4.734609
  H      -2.745487      1.753404      6.710914
  H      -1.789432      0.260358      6.596184
  C     -10.654773      0.834986      6.683310
  C      -9.545799      1.582120      7.396361
  O      -9.677621      2.747256      7.779666
  N      -8.397825      0.842113      7.557498
  C      -7.193208      1.226355      8.161392
  C      -6.169736      0.266054      8.265488
  C      -4.945454      0.598175      8.835730
  C      -4.735414      1.887678      9.308383
  F      -3.506899      2.193952      9.799276
  C      -5.725134      2.872769      9.215018
  C      -5.483546      4.285096      9.654529
  O      -4.835746      4.554360     10.654947
  C      -6.040881      5.387637      8.739474
  C      -5.732745      5.075774      7.296746
  C      -6.753935      4.825941      6.365290
  C      -6.415369      4.283599      5.127553
  N      -5.153673      4.010273      4.802057
  C      -4.137344      4.334178      5.651676
  C      -4.402913      4.884804      6.922815
  C      -6.953891      2.522417      8.636934
  C      -2.992932     -3.113828      8.734103
  C      -3.220200     -3.038754      7.238725
  O      -4.311541     -2.766254      6.741758
  N      -2.098858     -3.326587      6.492581
  C      -1.957579     -3.411963      5.096522
  C      -0.649502     -3.500282      4.587443
  C      -0.430569     -3.604454      3.220331
  C      -1.517903     -3.597289      2.354834
  F      -1.249015     -3.719655      1.025576
  C      -2.834860     -3.502503      2.816107
  C      -4.065533     -3.491276      1.946973
  O      -5.120840     -3.923428      2.390187
  C      -4.022479     -2.783275      0.593556
  C      -4.135137     -1.301872      0.889516
  C      -5.396747     -0.678736      0.865409
  C      -5.512453      0.611113      1.375059
  N      -4.470493      1.270340      1.884934
  C      -3.217560      0.719617      1.832996
  C      -3.023616     -0.585764      1.326113
  C      -3.036211     -3.424245      4.205680
  C      -4.714222     -4.844086     12.349591
  C      -4.797312     -5.340218     10.919909
  O      -3.992988     -6.138303     10.439600
  N      -5.844592     -4.801493     10.206754
  C      -6.156261     -4.989155      8.847475
  C      -5.746273     -6.118283      8.116353
  C      -6.101339     -6.235728      6.774954
  C      -6.833531     -5.230104      6.158705
  F      -7.187667     -5.410968      4.862877
  C      -7.236018     -4.078078      6.849549
  C      -7.864099     -2.866443      6.247339
  O      -8.457821     -2.072121      6.980404
  C      -7.700891     -2.578837      4.762314
  C      -7.383241     -1.126158      4.502157
  C      -8.326787     -0.230586      3.986016
  C      -7.903599      1.076003      3.740197
  N      -6.667718      1.528584      3.961122
  C      -5.743818      0.681855      4.490863
  C      -6.097303     -0.668249      4.768371
  C      -6.903552     -3.999920      8.209478
  H     -10.444510      0.814680      5.604185
  H     -10.733710     -0.206641      7.023181
  H     -11.599019      1.360414      6.853422
  H      -8.428829     -0.118494      7.196647
  H      -6.325216     -0.740148      7.875851
  H      -4.137915     -0.132034      8.897208
  H      -5.582212      6.328559      9.073344
  H      -7.128689      5.470036      8.892795
  H      -7.801584      4.970765      6.627324
  H      -7.172474      4.003272      4.396452
  H      -3.593679      5.084973      7.625606
  H      -7.747273      3.257815      8.547153
  H      -2.061243     -2.613554      9.034720
  H      -3.841403     -2.644988      9.243002
  H      -2.932558     -4.167160      9.049865
  H      -1.248022     -3.499186      7.021727
  H       0.202814     -3.490089      5.270536
  H       0.576209     -3.692037      2.813126
  H      -3.095583     -3.009028      0.055144
  H      -4.886835     -3.129155      0.015377
  H      -6.278181     -1.208148      0.505447
  H      -6.476607      1.117363      1.421398
  H      -2.037233     -1.048120      1.352329
  H      -4.054572     -3.358785      4.576062
  H      -3.951473     -5.421326     12.880092
  H      -4.433971     -3.779074     12.368190
  H      -5.678185     -4.946684     12.867826
  H      -6.390891     -4.086454     10.680302
  H      -5.154608     -6.890964      8.599880
  H      -5.816496     -7.115034      6.197305
  H      -8.648696     -2.866193      4.276017
  H      -6.920570     -3.213961      4.328071
  H      -9.347245     -0.543170      3.760698
  H      -8.607864      1.806355      3.324635
  H      -5.362479     -1.372266      5.153219
  H      -7.205693     -3.098902      8.746959
  N      -3.971490      4.049575      2.254155
  H      -4.562032      4.515073      1.560253
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.349352171577
  N      -2.991611      3.978956      5.056381
  Mo     -3.743550      2.839921      3.430249
  N      -4.461338      1.207679      4.659376
  C      -3.538557      0.325043      5.370284
  C      -2.349038      1.058464      5.966915
  N      -1.567385      1.722834      4.932849
  C      -0.828523      2.911049      5.331172
  C      -1.784897      3.981361      5.849811
  C      -0.810502      0.832717      4.060255
  C      -0.970648      1.319370      2.615255
  N      -2.357465      1.619583      2.374538
  H      -1.275370      4.962411      5.822154
  H      -2.026631      3.787115      6.911625
  H      -0.310292      3.285274      4.435277
  H      -0.052715      2.697157      6.096492
  H      -0.581228      0.565862      1.910584
  H      -0.377228      2.235748      2.458368
  H      -1.225867     -0.181446      4.141155
  H       0.257480      0.777211      4.352798
  H      -4.058040     -0.172740      6.204396
  H      -3.182054     -0.492073      4.709575
  H      -2.717238      1.816494      6.671069
  H      -1.738736      0.337939      6.554682
  C     -10.634462      0.799575      6.738326
  C      -9.536088      1.568612      7.444096
  O      -9.676249      2.741552      7.800077
  N      -8.384276      0.840309      7.627226
  C      -7.178630      1.248156      8.215058
  C      -6.147250      0.297061      8.331648
  C      -4.919872      0.650092      8.880801
  C      -4.715516      1.951682      9.321778
  F      -3.485056      2.276852      9.794673
  C      -5.713135      2.927820      9.216844
  C      -5.474189      4.350831      9.623893
  O      -4.826398      4.642946     10.617868
  C      -6.055021      5.434500      8.699602
  C      -5.754073      5.108670      7.258156
  C      -6.779028      4.832916      6.337768
  C      -6.442481      4.282788      5.103010
  N      -5.179217      4.025835      4.769969
  C      -4.161040      4.373882      5.607931
  C      -4.424422      4.933415      6.875797
  C      -6.945392      2.556525      8.659475
  C      -2.983137     -3.096355      8.749923
  C      -3.207956     -3.048252      7.253974
  O      -4.290206     -2.750474      6.751484
  N      -2.094714     -3.384177      6.513918
  C      -1.948606     -3.476480      5.118619
  C      -0.641482     -3.608221      4.616652
  C      -0.417823     -3.718921      3.250258
  C      -1.498887     -3.671950      2.377908
  F      -1.229417     -3.801098      1.049216
  C      -2.813813     -3.533876      2.832144
  C      -4.037514     -3.484470      1.956005
  O      -5.103935     -3.901440      2.387534
  C      -3.970878     -2.776924      0.601587
  C      -4.102335     -1.295366      0.886506
  C      -5.372906     -0.690459      0.860580
  C      -5.506597      0.600902      1.362881
  N      -4.472508      1.280638      1.861466
  C      -3.212287      0.748551      1.806655
  C      -3.000777     -0.559116      1.313028
  C      -3.021629     -3.453771      4.220992
  C      -4.806423     -5.043031     12.378385
  C      -4.892228     -5.508357     10.939014
  O      -4.117478     -6.332266     10.453055
  N      -5.907625     -4.913764     10.223659
  C      -6.204590     -5.064003      8.855853
  C      -5.827196     -6.196952      8.113370
  C      -6.166841     -6.281018      6.765828
  C      -6.856124     -5.241335      6.156326
  F      -7.198887     -5.391280      4.853712
  C      -7.228816     -4.086991      6.859378
  C      -7.832578     -2.856273      6.270213
  O      -8.408908     -2.056876      7.011646
  C      -7.676891     -2.564871      4.784382
  C      -7.359793     -1.111850      4.523911
  C      -8.314475     -0.214715      4.030762
  C      -7.898136      1.093401      3.782330
  N      -6.659355      1.546850      3.981014
  C      -5.723217      0.699468      4.488435
  C      -6.068606     -0.653316      4.766746
  C      -6.907815     -4.039242      8.223882
  H     -10.419414      0.768624      5.660203
  H     -10.703311     -0.239654      7.089883
  H     -11.585151      1.316593      6.898312
  H      -8.407197     -0.128240      7.288491
  H      -6.302567     -0.718275      7.966800
  H      -4.106781     -0.073424      8.949283
  H      -5.605736      6.385694      9.017544
  H      -7.142895      5.505144      8.860133
  H      -7.826587      4.964864      6.607353
  H      -7.201151      3.981422      4.381698
  H      -3.612480      5.152078      7.570093
  H      -7.746145      3.283910      8.562978
  H      -2.030699     -2.627670      9.038279
  H      -3.811683     -2.579663      9.246970
  H      -2.968203     -4.142629      9.093426
  H      -1.251286     -3.577617      7.047421
  H       0.206611     -3.628332      5.305074
  H       0.587560     -3.841436      2.849240
  H      -3.033116     -2.998317      0.080876
  H      -4.822137     -3.131556      0.007982
  H      -6.247372     -1.235843      0.508623
  H      -6.478463      1.092552      1.410489
  H      -2.007156     -1.005588      1.339176
  H      -4.040023     -3.359922      4.584760
  H      -4.080035     -5.665623     12.908340
  H      -4.475812     -3.993133     12.420724
  H      -5.781837     -5.107760     12.881000
  H      -6.432375     -4.186946     10.703598
  H      -5.272609     -6.998902      8.593387
  H      -5.905686     -7.161014      6.178514
  H      -8.629646     -2.846959      4.304509
  H      -6.901919     -3.202117      4.342748
  H      -9.339000     -0.527653      3.825243
  H      -8.611619      1.824791      3.383976
  H      -5.324859     -1.358564      5.132530
  H      -7.191721     -3.139457      8.773046
  N      -4.015790      4.071608      2.213472
  H      -4.617984      4.525920      1.522310
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.349357720589
  N      -2.993524      3.947384      5.119939
  Mo     -3.748387      2.843826      3.470797
  N      -4.472233      1.190715      4.670420
  C      -3.554098      0.293273      5.366598
  C      -2.362776      1.010826      5.976920
  N      -1.578516      1.690097      4.956160
  C      -0.835498      2.867370      5.377861
  C      -1.788855      3.929587      5.916036
  C      -0.826016      0.813657      4.067588
  C      -0.981773      1.328767      2.632683
  N      -2.365942      1.639207      2.394485
  H      -1.276060      4.909123      5.909778
  H      -2.033614      3.714520      6.972470
  H      -0.315293      3.257150      4.490473
  H      -0.061733      2.636169      6.139392
  H      -0.594226      0.588222      1.913805
  H      -0.384560      2.245176      2.495856
  H      -1.246549     -0.199536      4.128942
  H       0.240568      0.747831      4.359865
  H      -4.076178     -0.217383      6.190801
  H      -3.199841     -0.513687      4.692666
  H      -2.727467      1.757517      6.694188
  H      -1.756018      0.277786      6.551428
  C     -10.625552      0.785564      6.660771
  C      -9.541026      1.538830      7.404245
  O      -9.686808      2.706839      7.773088
  N      -8.392697      0.806251      7.588058
  C      -7.191553      1.199843      8.189671
  C      -6.162666      0.245477      8.282617
  C      -4.934787      0.582848      8.843806
  C      -4.729179      1.871740      9.321397
  F      -3.497791      2.183506      9.804561
  C      -5.726366      2.850491      9.242064
  C      -5.486303      4.263255      9.682049
  O      -4.834537      4.532972     10.680520
  C      -6.057910      5.367027      8.776447
  C      -5.754638      5.062425      7.330769
  C      -6.778927      4.806619      6.403821
  C      -6.442439      4.273754      5.161730
  N      -5.179956      4.013184      4.828637
  C      -4.162023      4.341077      5.674443
  C      -4.425043      4.881835      6.950356
  C      -6.958122      2.495278      8.670510
  C      -2.944050     -3.294118      8.672442
  C      -3.171748     -3.175956      7.180659
  O      -4.245762     -2.825001      6.695424
  N      -2.068469     -3.505025      6.421799
  C      -1.932120     -3.548156      5.022849
  C      -0.629281     -3.675056      4.504767
  C      -0.417644     -3.744422      3.133748
  C      -1.506135     -3.664201      2.273736
  F      -1.247702     -3.759550      0.940098
  C      -2.817381     -3.530552      2.743961
  C      -4.050858     -3.450533      1.883068
  O      -5.108507     -3.899433      2.301333
  C      -3.995039     -2.718665      0.539682
  C      -4.118225     -1.242594      0.851166
  C      -5.386970     -0.635626      0.838436
  C      -5.516995      0.646385      1.361841
  N      -4.481426      1.315850      1.870708
  C      -3.222824      0.781949      1.808713
  C      -3.014971     -0.517377      1.292543
  C      -3.012319     -3.488643      4.136346
  C      -4.884593     -4.701158     12.479187
  C      -4.900182     -5.203767     11.050137
  O      -4.039195     -5.957750     10.594791
  N      -5.950189     -4.718089     10.301540
  C      -6.195251     -4.916256      8.928167
  C      -5.732186     -6.043418      8.225963
  C      -6.024752     -6.178736      6.870705
  C      -6.752036     -5.194076      6.214652
  F      -7.040773     -5.389353      4.904109
  C      -7.210997     -4.047546      6.877600
  C      -7.861058     -2.867338      6.239696
  O      -8.473225     -2.065676      6.947971
  C      -7.661685     -2.594799      4.755944
  C      -7.353317     -1.139952      4.497624
  C      -8.310384     -0.247276      4.000414
  C      -7.901896      1.066112      3.765459
  N      -6.668031      1.526911      3.978489
  C      -5.730530      0.681509      4.486756
  C      -6.068257     -0.674678      4.753345
  C      -6.935662     -3.948992      8.249763
  H     -10.400077      0.798517      5.583234
  H     -10.685965     -0.266392      6.970829
  H     -11.585261      1.286901      6.830381
  H      -8.412563     -0.154333      7.230975
  H      -6.318755     -0.760118      7.888900
  H      -4.122617     -0.142376      8.891906
  H      -5.602587      6.308941      9.111667
  H      -7.145525      5.442262      8.934560
  H      -7.826344      4.941934      6.672238
  H      -7.201035      3.989692      4.433590
  H      -3.613651      5.083390      7.650461
  H      -7.757491      3.225005      8.592103
  H      -1.971561     -2.880985      8.976601
  H      -3.746976     -2.763911      9.193862
  H      -2.975633     -4.352938      8.971846
  H      -1.226530     -3.735337      6.942647
  H       0.224460     -3.724937      5.184195
  H       0.584144     -3.863318      2.719525
  H      -3.063170     -2.933757      0.005439
  H      -4.854995     -3.059636     -0.050890
  H      -6.262945     -1.172560      0.477349
  H      -6.486802      1.139599      1.415537
  H      -2.022758     -0.966037      1.311395
  H      -4.027659     -3.396736      4.512055
  H      -4.118385     -5.247474     13.038540
  H      -4.644891     -3.627743     12.501869
  H      -5.862135     -4.836252     12.964391
  H      -6.544201     -4.026496     10.752550
  H      -5.148682     -6.801286      8.742021
  H      -5.696054     -7.056225      6.313135
  H      -8.596935     -2.890511      4.250088
  H      -6.864913     -3.227013      4.345916
  H      -9.330888     -0.566474      3.785948
  H      -8.616897      1.795005      3.365065
  H      -5.322486     -1.377120      5.122107
  H      -7.285803     -3.053639      8.767572
  N      -4.012129      4.098980      2.275771
  H      -4.606656      4.571197      1.591257
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.349638544836
  N      -2.981068      3.933961      5.094766
  Mo     -3.738032      2.820732      3.453369
  N      -4.469921      1.179621      4.662830
  C      -3.556491      0.280324      5.363336
  C      -2.363407      0.996987      5.972485
  N      -1.574477      1.668282      4.949267
  C      -0.827804      2.845669      5.364554
  C      -1.777575      3.916852      5.892866
  C      -0.822911      0.783606      4.067496
  C      -0.974987      1.289882      2.628355
  N      -2.358237      1.603637      2.386790
  H      -1.260241      4.894006      5.879632
  H      -2.025142      3.711308      6.950929
  H      -0.304244      3.226845      4.475027
  H      -0.056097      2.616690      6.129230
  H      -0.589045      0.542781      1.915133
  H      -0.374415      2.203479      2.485319
  H      -1.246924     -0.228211      4.134963
  H       0.243333      0.716002      4.361895
  H      -4.082066     -0.225191      6.188852
  H      -3.204627     -0.530752      4.692119
  H      -2.727675      1.748781      6.685066
  H      -1.760250      0.264514      6.552276
  C     -10.635885      0.792888      6.713846
  C      -9.537942      1.552933      7.429870
  O      -9.674903      2.725824      7.787102
  N      -8.390325      0.818391      7.613679
  C      -7.183647      1.218354      8.201883
  C      -6.153126      0.265424      8.301882
  C      -4.924034      0.609510      8.855302
  C      -4.717554      1.903978      9.316226
  F      -3.485370      2.221596      9.791918
  C      -5.715244      2.881675      9.228222
  C      -5.475043      4.298156      9.655146
  O      -4.818019      4.576403     10.647446
  C      -6.043074      5.393941      8.737962
  C      -5.739811      5.075132      7.295361
  C      -6.764158      4.815928      6.369590
  C      -6.428640      4.272346      5.131729
  N      -5.166827      4.004945      4.801344
  C      -4.148335      4.335833      5.645589
  C      -4.410591      4.887378      6.917141
  C      -6.948667      2.519622      8.665775
  C      -2.960325     -3.163152      8.715017
  C      -3.189687     -3.079937      7.220876
  O      -4.280200     -2.797482      6.727679
  N      -2.071152     -3.369617      6.469773
  C      -1.929450     -3.432065      5.072203
  C      -0.620568     -3.511052      4.561560
  C      -0.399839     -3.595057      3.193159
  C      -1.486804     -3.577142      2.327551
  F      -1.218489     -3.681732      0.996930
  C      -2.804626     -3.492376      2.790232
  C      -4.034513     -3.474351      1.920694
  O      -5.084744     -3.932165      2.350214
  C      -3.992320     -2.762434      0.567708
  C      -4.119319     -1.284695      0.867473
  C      -5.387608     -0.675766      0.852636
  C      -5.513691      0.611890      1.364203
  N      -4.475425      1.283017      1.866153
  C      -3.217955      0.744825      1.807451
  C      -3.013683     -0.558861      1.301045
  C      -3.007816     -3.434809      4.180972
  C      -4.834694     -4.850575     12.416727
  C      -4.896509     -5.345835     10.986124
  O      -4.082962     -6.141975     10.516767
  N      -5.933252     -4.806491     10.256481
  C      -6.213723     -4.987703      8.888041
  C      -5.806374     -6.126214      8.169497
  C      -6.131035     -6.241292      6.820045
  C      -6.835469     -5.226506      6.185590
  F      -7.159648     -5.404162      4.881008
  C      -7.239511     -4.068982      6.865233
  C      -7.862380     -2.862428      6.249193
  O      -8.457648     -2.060916      6.972064
  C      -7.684513     -2.584449      4.763265
  C      -7.367488     -1.131877      4.502841
  C      -8.319835     -0.233695      4.006572
  C      -7.902298      1.075459      3.764480
  N      -6.664448      1.528140      3.971875
  C      -5.731995      0.678092      4.481794
  C      -6.078420     -0.674641      4.753369
  C      -6.932749     -3.989968      8.231566
  H     -10.428815      0.793861      5.633019
  H     -10.693210     -0.255767      7.036894
  H     -11.590771      1.297775      6.894364
  H      -8.416313     -0.147757      7.269892
  H      -6.308833     -0.744536      7.920657
  H      -4.111251     -0.115171      8.910879
  H      -5.585571      6.337996      9.064603
  H      -7.130593      5.473489      8.894913
  H      -7.811291      4.957081      6.636044
  H      -7.187777      3.985459      4.405199
  H      -3.598995      5.091877      7.616161
  H      -7.748858      3.248421      8.581846
  H      -2.009439     -2.699668      9.014344
  H      -3.788905     -2.662926      9.226303
  H      -2.942606     -4.217538      9.031760
  H      -1.220072     -3.548469      6.996139
  H       0.231358     -3.511915      5.245288
  H       0.607857     -3.677081      2.785494
  H      -3.061195     -2.977196      0.032905
  H      -4.851095     -3.115678     -0.016173
  H      -6.265397     -1.214307      0.498127
  H      -6.482690      1.107601      1.417072
  H      -2.022688     -1.011412      1.323617
  H      -4.027668     -3.380764      4.551662
  H      -4.091603     -5.439262     12.963610
  H      -4.537258     -3.791225     12.439485
  H      -5.811056     -4.935268     12.915308
  H      -6.487479     -4.091477     10.720988
  H      -5.240565     -6.908325      8.668540
  H      -5.846332     -7.126256      6.250356
  H      -8.629422     -2.871028      4.269988
  H      -6.899671     -3.221634      4.338849
  H      -9.343161     -0.546301      3.795477
  H      -8.613340      1.807748      3.362940
  H      -5.336929     -1.380273      5.123541
  H      -7.239175     -3.085930      8.761780
  N      -3.996351      4.067669      2.249136
  H      -4.589066      4.536283      1.560337
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.349669299969
  N      -2.985653      3.937179      5.099982
  Mo     -3.741480      2.826048      3.457040
  N      -4.464058      1.178935      4.664758
  C      -3.544915      0.281759      5.360625
  C      -2.352833      1.001075      5.968593
  N      -1.569056      1.678621      4.945733
  C      -0.827129      2.858261      5.362579
  C      -1.780925      3.923147      5.896208
  C      -0.815460      0.800171      4.059286
  C      -0.972690      1.311123      2.622192
  N      -2.358053      1.618624      2.384215
  H      -1.268170      4.902851      5.885653
  H      -2.026069      3.712624      6.954080
  H      -0.307681      3.244598      4.472784
  H      -0.052504      2.630769      6.124680
  H      -0.584308      0.568825      1.905381
  H      -0.377045      2.228304      2.481552
  H      -1.235056     -0.213657      4.123899
  H       0.251808      0.735897      4.351219
  H      -4.065623     -0.228514      6.186294
  H      -3.191838     -0.525428      4.686430
  H      -2.718307      1.749200      6.684324
  H      -1.745114      0.269355      6.544633
  C     -10.644354      0.814492      6.697063
  C      -9.542298      1.562559      7.418769
  O      -9.672488      2.733406      7.784948
  N      -8.399562      0.819651      7.601210
  C      -7.189844      1.210578      8.190509
  C      -6.161667      0.254053      8.280435
  C      -4.931308      0.589757      8.835146
  C      -4.720416      1.879962      9.306001
  F      -3.486396      2.190505      9.780681
  C      -5.714987      2.861407      9.226789
  C      -5.468489      4.275323      9.658882
  O      -4.820801      4.548069     10.658595
  C      -6.045039      5.375194      8.752086
  C      -5.743573      5.066072      7.307088
  C      -6.768809      4.805426      6.382898
  C      -6.433846      4.264516      5.143618
  N      -5.171894      4.001307      4.810699
  C      -4.153017      4.334872      5.653209
  C      -4.414512      4.884822      6.925487
  C      -6.950441      2.507242      8.664543
  C      -3.006434     -3.183077      8.706908
  C      -3.220958     -3.104089      7.210780
  O      -4.305390     -2.817051      6.706683
  N      -2.097419     -3.402071      6.470357
  C      -1.944044     -3.462174      5.074213
  C      -0.631734     -3.544060      4.574250
  C      -0.400316     -3.624058      3.207376
  C      -1.479893     -3.596918      2.332683
  F      -1.201018     -3.695948      1.003510
  C      -2.800814     -3.507069      2.784746
  C      -4.023865     -3.480965      1.905599
  O      -5.080497     -3.928667      2.329720
  C      -3.972489     -2.755467      0.560160
  C      -4.106610     -1.278961      0.867275
  C      -5.378021     -0.675621      0.854108
  C      -5.510418      0.610887      1.367410
  N      -4.474799      1.287939      1.867444
  C      -3.214856      0.755631      1.806531
  C      -3.004235     -0.546972      1.299371
  C      -3.014916     -3.457129      4.173931
  C      -4.791998     -4.807162     12.408934
  C      -4.865693     -5.308635     10.981226
  O      -4.050096     -6.098258     10.505222
  N      -5.917326     -4.784400     10.262442
  C      -6.208199     -4.973446      8.897262
  C      -5.803638     -6.115519      8.183068
  C      -6.133868     -6.237681      6.835864
  C      -6.840498     -5.225900      6.199147
  F      -7.167998     -5.410075      4.896543
  C      -7.243561     -4.065689      6.874681
  C      -7.868074     -2.861727      6.254531
  O      -8.478564     -2.066413      6.972046
  C      -7.684352     -2.585256      4.768817
  C      -7.364765     -1.132820      4.508562
  C      -8.317508     -0.232508      4.017560
  C      -7.899127      1.076351      3.776849
  N      -6.660337      1.527664      3.981998
  C      -5.726956      0.676237      4.487577
  C      -6.073890     -0.677754      4.755279
  C      -6.932419     -3.980519      8.239808
  H     -10.446660      0.840801      5.615347
  H     -10.696010     -0.240987      6.996438
  H     -11.598404      1.312465      6.896271
  H      -8.430803     -0.143825      7.250430
  H      -6.320608     -0.752147      7.891061
  H      -4.120816     -0.137921      8.883854
  H      -5.591143      6.319068      9.083910
  H      -7.132551      5.448257      8.911882
  H      -7.815849      4.940824      6.652336
  H      -7.193382      3.974804      4.418635
  H      -3.602241      5.090386      7.623247
  H      -7.748129      3.239392      8.587038
  H      -2.047309     -2.741188      9.012350
  H      -3.827866     -2.659884      9.207832
  H      -3.018440     -4.235668      9.030610
  H      -1.251592     -3.584246      7.004132
  H       0.214532     -3.550288      5.264904
  H       0.610096     -3.708537      2.807791
  H      -3.037447     -2.964958      0.029767
  H      -4.826118     -3.106490     -0.031704
  H      -6.253574     -1.217988      0.499416
  H      -6.482080      1.101239      1.422093
  H      -2.010264     -0.992824      1.318113
  H      -4.036975     -3.402331      4.535904
  H      -4.044090     -5.392561     12.951928
  H      -4.494463     -3.747002     12.423614
  H      -5.763596     -4.889608     12.916511
  H      -6.472820     -4.072200     10.729538
  H      -5.234789     -6.894575      8.683431
  H      -5.850898     -7.124986      6.269419
  H      -8.627126     -2.870903      4.271849
  H      -6.898347     -3.223324      4.349042
  H      -9.342054     -0.543403      3.809888
  H      -8.610624      1.810055      3.379467
  H      -5.332178     -1.385563      5.119878
  H      -7.236824     -3.074128      8.766967
  N      -4.006586      4.074953      2.256704
  H      -4.601364      4.544838      1.569811
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.349745283142
  N      -2.989077      3.933283      5.106410
  Mo     -3.745826      2.827078      3.460925
  N      -4.465235      1.175731      4.665220
  C      -3.544657      0.276838      5.356568
  C      -2.352545      0.994975      5.965632
  N      -1.570591      1.676665      4.944287
  C      -0.829580      2.855842      5.363963
  C      -1.783915      3.917889      5.901812
  C      -0.817399      0.802035      4.053941
  C      -0.976102      1.318392      2.619018
  N      -2.361883      1.625237      2.382808
  H      -1.272085      4.898075      5.894392
  H      -2.028217      3.703504      6.959017
  H      -0.311788      3.245488      4.474729
  H      -0.053709      2.627094      6.124397
  H      -0.587324      0.579324      1.899101
  H      -0.381581      2.236737      2.481592
  H      -1.236588     -0.212218      4.115046
  H       0.250115      0.737154      4.344654
  H      -4.063787     -0.237104      6.180916
  H      -3.192132     -0.527938      4.679072
  H      -2.718081      1.740476      6.684041
  H      -1.743535      0.261929      6.538482
  C     -10.643028      0.818117      6.687997
  C      -9.543880      1.566843      7.413216
  O      -9.675186      2.738706      7.775779
  N      -8.401559      0.824580      7.600226
  C      -7.191886      1.217936      8.187924
  C      -6.159514      0.265238      8.269283
  C      -4.928757      0.602879      8.822071
  C      -4.721677      1.891435      9.299129
  F      -3.487296      2.204696      9.771509
  C      -5.720406      2.869131      9.228294
  C      -5.476651      4.281928      9.665582
  O      -4.820862      4.552365     10.660737
  C      -6.046124      5.383820      8.756766
  C      -5.744601      5.070413      7.312533
  C      -6.770306      4.810620      6.388514
  C      -6.436614      4.266658      5.150242
  N      -5.175284      3.999980      4.817957
  C      -4.155785      4.332517      5.660054
  C      -4.415841      4.884509      6.931796
  C      -6.956468      2.513053      8.668305
  C      -2.988357     -3.197538      8.695952
  C      -3.203469     -3.113688      7.200442
  O      -4.287778     -2.823265      6.698045
  N      -2.081632     -3.412774      6.457906
  C      -1.930845     -3.468571      5.061362
  C      -0.619692     -3.551152      4.558254
  C      -0.391174     -3.628211      3.190628
  C      -1.472694     -3.597780      2.318453
  F      -1.197266     -3.694159      0.988400
  C      -2.792556     -3.507458      2.773843
  C      -4.017431     -3.476831      1.897419
  O      -5.071254     -3.934598      2.317554
  C      -3.967683     -2.748434      0.553015
  C      -4.106016     -1.272984      0.862860
  C      -5.379054     -0.673412      0.854162
  C      -5.513717      0.611810      1.369931
  N      -4.478890      1.291433      1.868137
  C      -3.217959      0.762170      1.804367
  C      -3.005024     -0.538943      1.294615
  C      -3.003717     -3.460305      4.163537
  C      -4.814368     -4.807139     12.428358
  C      -4.885045     -5.310694     11.001291
  O      -4.069916     -6.103133     10.528825
  N      -5.932367     -4.783977     10.277884
  C      -6.217015     -4.973159      8.911178
  C      -5.810989     -6.116817      8.200395
  C      -6.134537     -6.239892      6.851629
  C      -6.836924     -5.227778      6.210400
  F      -7.156113     -5.411635      4.905569
  C      -7.243222     -4.067313      6.883036
  C      -7.869515     -2.866467      6.259138
  O      -8.475543     -2.066658      6.975231
  C      -7.680120     -2.591834      4.773852
  C      -7.362948     -1.139019      4.512851
  C      -8.317984     -0.239828      4.023988
  C      -7.901553      1.069501      3.781944
  N      -6.662912      1.522448      3.984620
  C      -5.727572      0.672046      4.488411
  C      -6.072126     -0.682374      4.756294
  C      -6.937387     -3.980363      8.249364
  H     -10.449474      0.859272      5.605747
  H     -10.685862     -0.241276      6.974801
  H     -11.600440      1.306819      6.896114
  H      -8.430229     -0.138442      7.248248
  H      -6.315768     -0.738897      7.873826
  H      -4.115177     -0.121666      8.864083
  H      -5.587355      6.325632      9.087907
  H      -7.133453      5.462966      8.914749
  H      -7.817060      4.949391      6.657486
  H      -7.196713      3.978166      4.425359
  H      -3.602960      5.089262      7.629160
  H      -7.757304      3.242494      8.597076
  H      -2.023372     -2.768926      9.002004
  H      -3.802931     -2.665183      9.198549
  H      -3.014430     -4.250440      9.017546
  H      -1.235054     -3.596554      6.989768
  H       0.228042     -3.560506      5.247104
  H       0.618353     -3.713199      2.788762
  H      -3.031272     -2.953441      0.023305
  H      -4.819477     -3.101253     -0.040993
  H      -6.253829     -1.217636      0.500739
  H      -6.486558      1.099367      1.427577
  H      -2.009995     -0.982091      1.310758
  H      -4.025121     -3.404796      4.527698
  H      -4.076752     -5.400142     12.977350
  H      -4.503785     -3.750917     12.442027
  H      -5.789954     -4.875997     12.930336
  H      -6.488419     -4.070425     10.742309
  H      -5.245913     -6.896321      8.704526
  H      -5.849532     -7.127833      6.287257
  H      -8.619963     -2.880473      4.273072
  H      -6.890417     -3.228765      4.359028
  H      -9.342647     -0.552043      3.818865
  H      -8.614697      1.802119      3.385279
  H      -5.328482     -1.389420      5.118787
  H      -7.244845     -3.073871      8.774499
  N      -4.012193      4.079334      2.264386
  H      -4.606234      4.551733      1.578803
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.349766844795
  N      -2.979986      3.892053      5.119685
  Mo     -3.739055      2.805812      3.462618
  N      -4.463143      1.144867      4.651414
  C      -3.546474      0.233351      5.331052
  C      -2.352349      0.940485      5.949472
  N      -1.567485      1.632246      4.937051
  C      -0.824483      2.805181      5.370631
  C      -1.776871      3.864165      5.917776
  C      -0.815811      0.766647      4.036910
  C      -0.970686      1.301863      2.608383
  N      -2.355510      1.614266      2.372993
  H      -1.261869      4.842666      5.922927
  H      -2.024876      3.638799      6.971805
  H      -0.304555      3.202815      4.486213
  H      -0.050131      2.566863      6.129769
  H      -0.581646      0.571202      1.879951
  H      -0.374225      2.220765      2.483675
  H      -1.238430     -0.246876      4.084296
  H       0.251064      0.694425      4.328216
  H      -4.067508     -0.289550      6.148635
  H      -3.197037     -0.564825      4.643152
  H      -2.716770      1.678806      6.676093
  H      -1.746030      0.198831      6.514255
  C     -10.665110      0.807189      6.726783
  C      -9.559081      1.556854      7.440770
  O      -9.676965      2.738943      7.774015
  N      -8.426219      0.805091      7.646654
  C      -7.210132      1.197778      8.221003
  C      -6.179944      0.242096      8.296395
  C      -4.943360      0.576979      8.838655
  C      -4.728076      1.866034      9.310310
  F      -3.488850      2.176500      9.772590
  C      -5.724278      2.846659      9.244814
  C      -5.472312      4.258989      9.678633
  O      -4.809704      4.527600     10.669809
  C      -6.033993      5.362338      8.766537
  C      -5.732088      5.043434      7.323328
  C      -6.757862      4.791494      6.397155
  C      -6.425591      4.247738      5.158385
  N      -5.165418      3.972883      4.828097
  C      -4.145282      4.296473      5.672951
  C      -4.403848      4.847590      6.945393
  C      -6.966480      2.493445      8.696195
  C      -2.968071     -3.225697      8.677545
  C      -3.184130     -3.125947      7.182990
  O      -4.276699     -2.861971      6.683715
  N      -2.053417     -3.378597      6.436998
  C      -1.901459     -3.413547      5.039567
  C      -0.588225     -3.445050      4.535604
  C      -0.357111     -3.504968      3.167517
  C      -1.439424     -3.509219      2.295870
  F      -1.160825     -3.588382      0.965731
  C      -2.761850     -3.469254      2.752119
  C      -3.987894     -3.473561      1.876353
  O      -5.025817     -3.970471      2.292055
  C      -3.956267     -2.749692      0.528900
  C      -4.099533     -1.275862      0.840293
  C      -5.374143     -0.680227      0.840661
  C      -5.508975      0.603336      1.360060
  N      -4.473636      1.283571      1.856958
  C      -3.212473      0.755933      1.788685
  C      -2.998570     -0.541449      1.270830
  C      -2.974309     -3.437448      4.141990
  C      -4.850986     -4.707989     12.442658
  C      -4.909028     -5.222694     11.019034
  O      -4.070779     -5.993201     10.550143
  N      -5.969102     -4.727430     10.291858
  C      -6.242847     -4.928118      8.924268
  C      -5.817420     -6.071022      8.223423
  C      -6.130532     -6.206927      6.873375
  C      -6.841982     -5.207660      6.221663
  F      -7.146143     -5.400218      4.914050
  C      -7.269256     -4.049939      6.885040
  C      -7.907230     -2.862674      6.248882
  O      -8.525665     -2.064639      6.955554
  C      -7.705372     -2.595029      4.763522
  C      -7.379083     -1.144401      4.502110
  C      -8.330461     -0.235031      4.024062
  C      -7.903607      1.071139      3.781611
  N      -6.659790      1.512603      3.978067
  C      -5.729058      0.652236      4.473664
  C      -6.082835     -0.700115      4.737446
  C      -6.973193     -3.949775      8.252415
  H     -10.493239      0.870791      5.641422
  H     -10.693336     -0.257804      6.995182
  H     -11.623564      1.283653      6.960539
  H      -8.463863     -0.162745      7.309559
  H      -6.341586     -0.762169      7.903487
  H      -4.131936     -0.150438      8.876173
  H      -5.569391      6.301964      9.096039
  H      -7.121050      5.449076      8.922298
  H      -7.804150      4.937702      6.664173
  H      -7.186321      3.966788      4.431089
  H      -3.590589      5.045886      7.644350
  H      -7.765498      3.225592      8.629797
  H      -2.000488     -2.808680      8.990434
  H      -3.779381     -2.694605      9.186212
  H      -3.003652     -4.282142      8.985865
  H      -1.200664     -3.537614      6.966803
  H       0.259487     -3.429409      5.224451
  H       0.654956     -3.551064      2.765358
  H      -3.021924     -2.947131     -0.007027
  H      -4.809420     -3.110362     -0.058849
  H      -6.249274     -1.225707      0.490341
  H      -6.482584      1.088761      1.423337
  H      -2.002884     -0.983170      1.282708
  H      -3.997395     -3.421662      4.506557
  H      -4.117323     -5.295836     13.003141
  H      -4.539045     -3.652585     12.448281
  H      -5.830533     -4.770616     12.937938
  H      -6.543524     -4.025357     10.751468
  H      -5.245837     -6.840263      8.735861
  H      -5.830206     -7.094332      6.315822
  H      -8.642284     -2.881151      4.255178
  H      -6.913340     -3.236177      4.358711
  H      -9.359533     -0.537435      3.826512
  H      -8.612009      1.810873      3.388774
  H      -5.342933     -1.415014      5.092681
  H      -7.296447     -3.044478      8.770080
  N      -3.999732      4.070226      2.278175
  H      -4.586739      4.554229      1.595324
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.349901010783
  N      -2.989256      3.889667      5.129832
  Mo     -3.750909      2.809274      3.471027
  N      -4.462293      1.140400      4.656341
  C      -3.538945      0.229493      5.327056
  C      -2.345035      0.937923      5.943844
  N      -1.567466      1.637747      4.932090
  C      -0.828352      2.812057      5.367833
  C      -1.783399      3.863790      5.923618
  C      -0.816630      0.780417      4.023858
  C      -0.978240      1.324202      2.599325
  N      -2.365066      1.631227      2.369654
  H      -1.272722      4.844596      5.931931
  H      -2.026813      3.632145      6.977421
  H      -0.314391      3.216319      4.483070
  H      -0.049472      2.574217      6.122235
  H      -0.587936      0.600416      1.864940
  H      -0.386674      2.246609      2.479008
  H      -1.236454     -0.234523      4.066318
  H       0.251376      0.709437      4.310812
  H      -4.053660     -0.300665      6.143940
  H      -3.190103     -0.562782      4.632893
  H      -2.709891      1.670939      6.675278
  H      -1.733219      0.196231      6.502227
  C     -10.639966      0.828428      6.671676
  C      -9.539768      1.571822      7.400414
  O      -9.656132      2.754925      7.730043
  N      -8.414046      0.814430      7.623917
  C      -7.201438      1.203886      8.207370
  C      -6.170665      0.249025      8.277855
  C      -4.936529      0.580608      8.827552
  C      -4.724526      1.865773      9.311581
  F      -3.486960      2.174622      9.779757
  C      -5.721874      2.845215      9.251782
  C      -5.471000      4.255617      9.693252
  O      -4.815232      4.520064     10.689991
  C      -6.032436      5.361862      8.784727
  C      -5.734115      5.043555      7.340691
  C      -6.762679      4.789772      6.418454
  C      -6.434333      4.243347      5.179783
  N      -5.175322      3.967287      4.846376
  C      -4.152797      4.293176      5.687029
  C      -4.407047      4.847132      6.958933
  C      -6.961745      2.495321      8.695750
  C      -2.980394     -3.226895      8.650849
  C      -3.189730     -3.135867      7.155162
  O      -4.282580     -2.882942      6.650674
  N      -2.055320     -3.386084      6.413845
  C      -1.899319     -3.420721      5.016989
  C      -0.584576     -3.446276      4.516701
  C      -0.348977     -3.501601      3.149204
  C      -1.428676     -3.506717      2.274475
  F      -1.146118     -3.580467      0.944638
  C      -2.752629     -3.472592      2.727131
  C      -3.975563     -3.474946      1.846706
  O      -5.013210     -3.978070      2.254212
  C      -3.941443     -2.735199      0.507781
  C      -4.096011     -1.265096      0.833125
  C      -5.375062     -0.679082      0.843460
  C      -5.516828      0.601101      1.368701
  N      -4.484011      1.288454      1.861439
  C      -3.219695      0.769549      1.786286
  C      -2.998675     -0.524711      1.263107
  C      -2.969687     -3.446668      4.116311
  C      -4.861833     -4.701640     12.475285
  C      -4.930588     -5.233362     11.058414
  O      -4.110796     -6.030204     10.601415
  N      -5.977124     -4.721317     10.322969
  C      -6.253944     -4.931326      8.957064
  C      -5.845068     -6.087133      8.267282
  C      -6.159639     -6.231294      6.918372
  C      -6.856776     -5.228274      6.256729
  F      -7.164383     -5.430452      4.951301
  C      -7.269853     -4.059389      6.909437
  C      -7.901116     -2.872965      6.264119
  O      -8.516941     -2.067925      6.965033
  C      -7.689770     -2.611929      4.779118
  C      -7.368927     -1.161039      4.513306
  C      -8.324639     -0.256232      4.035695
  C      -7.903495      1.051215      3.791088
  N      -6.661324      1.498311      3.985633
  C      -5.726641      0.642645      4.481551
  C      -6.074141     -0.711248      4.745591
  C      -6.971778     -3.950053      8.276022
  H     -10.474401      0.928156      5.588218
  H     -10.654267     -0.243694      6.907730
  H     -11.603153      1.286395      6.922625
  H      -8.450021     -0.152099      7.283554
  H      -6.329539     -0.751757      7.874304
  H      -4.124263     -0.145763      8.860947
  H      -5.565784      6.299984      9.114990
  H      -7.119023      5.449699      8.942329
  H      -7.808106      4.935047      6.688989
  H      -7.197220      3.960762      4.455567
  H      -3.591398      5.046328      7.654713
  H      -7.760256      3.227697      8.631161
  H      -2.004788     -2.830652      8.965159
  H      -3.781655     -2.673463      9.152003
  H      -3.043314     -4.279650      8.967571
  H      -1.202425     -3.535578      6.946111
  H       0.261030     -3.428346      5.207947
  H       0.664718     -3.542493      2.750056
  H      -3.002282     -2.920095     -0.024575
  H      -4.788122     -3.095545     -0.089444
  H      -6.247955     -1.229285      0.494564
  H      -6.493591      1.078693      1.438534
  H      -1.999596     -0.958660      1.267417
  H      -3.994090     -3.435957      4.477616
  H      -4.162670     -5.315504     13.051693
  H      -4.497696     -3.662896     12.467572
  H      -5.847466     -4.707954     12.962031
  H      -6.537843     -4.003195     10.774631
  H      -5.285429     -6.859818      8.787591
  H      -5.872318     -7.128307      6.369352
  H      -8.620926     -2.905216      4.264925
  H      -6.891676     -3.251477      4.384742
  H      -9.352916     -0.562873      3.841120
  H      -8.615749      1.787302      3.399001
  H      -5.330596     -1.423241      5.098764
  H      -7.284730     -3.036478      8.785676
  N      -4.021125      4.077981      2.293489
  H      -4.610804      4.564569      1.614593
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350007619449
  N      -2.994561      3.894785      5.128689
  Mo     -3.753755      2.814527      3.469670
  N      -4.456677      1.142192      4.656227
  C      -3.528746      0.233819      5.324220
  C      -2.336165      0.945378      5.939691
  N      -1.562780      1.649425      4.928279
  C      -0.828858      2.826652      5.364529
  C      -1.788310      3.873496      5.921926
  C      -0.809848      0.797151      4.017245
  C      -0.973146      1.345695      2.594624
  N      -2.361482      1.646651      2.364969
  H      -1.281792      4.856534      5.931520
  H      -2.030632      3.639557      6.975678
  H      -0.317396      3.234046      4.479676
  H      -0.048168      2.591891      6.118170
  H      -0.578679      0.626606      1.857770
  H      -0.386024      2.271463      2.478068
  H      -1.227141     -0.219064      4.056294
  H       0.258590      0.727776      4.303688
  H      -4.039606     -0.299158      6.141705
  H      -3.179693     -0.556203      4.628345
  H      -2.703489      1.676194      6.672281
  H      -1.720531      0.205463      6.496408
  C     -10.656122      0.824506      6.701102
  C      -9.546526      1.570661      7.412240
  O      -9.668307      2.748788      7.757233
  N      -8.412662      0.819757      7.615731
  C      -7.194873      1.216747      8.183775
  C      -6.151022      0.274135      8.226671
  C      -4.915536      0.612124      8.769275
  C      -4.713926      1.892622      9.269499
  F      -3.475155      2.210026      9.728264
  C      -5.722964      2.860982      9.233421
  C      -5.480804      4.269737      9.685921
  O      -4.822165      4.530853     10.681429
  C      -6.039364      5.377999      8.777925
  C      -5.739668      5.058910      7.334214
  C      -6.768043      4.799430      6.413323
  C      -6.439558      4.245189      5.178186
  N      -5.180877      3.967478      4.846758
  C      -4.158433      4.299631      5.684826
  C      -4.412187      4.862036      6.953134
  C      -6.965293      2.503843      8.688043
  C      -3.031893     -3.246022      8.635313
  C      -3.219940     -3.158460      7.136555
  O      -4.307813     -2.913636      6.617296
  N      -2.075126     -3.404098      6.409945
  C      -1.903463     -3.437550      5.014955
  C      -0.583776     -3.457940      4.528679
  C      -0.333951     -3.510073      3.163487
  C      -1.404445     -3.515819      2.277433
  F      -1.107659     -3.586875      0.950516
  C      -2.733021     -3.483854      2.716298
  C      -3.948258     -3.484642      1.824472
  O      -4.989763     -3.986366      2.223387
  C      -3.906029     -2.729761      0.494251
  C      -4.072628     -1.262042      0.828568
  C      -5.356156     -0.685400      0.841490
  C      -5.507072      0.593479      1.367905
  N      -4.478832      1.289355      1.858783
  C      -3.211314      0.779193      1.782762
  C      -2.980752     -0.513119      1.258246
  C      -2.964196     -3.463453      4.102873
  C      -4.843064     -4.738540     12.483712
  C      -4.933507     -5.274023     11.069419
  O      -4.134311     -6.090133     10.610460
  N      -5.974266     -4.742614     10.339443
  C      -6.265351     -4.950446      8.976501
  C      -5.875471     -6.111130      8.283804
  C      -6.198873     -6.250036      6.936633
  C      -6.884149     -5.236460      6.278958
  F      -7.198834     -5.432345      4.974193
  C      -7.278225     -4.062610      6.934454
  C      -7.894568     -2.866356      6.291954
  O      -8.510997     -2.061131      6.992223
  C      -7.685335     -2.609534      4.805681
  C      -7.365409     -1.159608      4.534153
  C      -8.323889     -0.254988      4.062458
  C      -7.903954      1.051937      3.813779
  N      -6.660219      1.499156      3.999139
  C      -5.722238      0.643804      4.489738
  C      -6.068585     -0.710261      4.756198
  C      -6.974183     -3.959337      8.300159
  H     -10.545598      0.984411      5.617784
  H     -10.627887     -0.257526      6.883779
  H     -11.619990      1.238970      7.016757
  H      -8.444068     -0.143268      7.265259
  H      -6.302445     -0.722697      7.810746
  H      -4.094761     -0.105214      8.786313
  H      -5.572079      6.315434      9.109357
  H      -7.126132      5.466548      8.934083
  H      -7.813629      4.942754      6.684027
  H      -7.202034      3.956003      4.455936
  H      -3.596217      5.065265      7.647382
  H      -7.772889      3.227888      8.642140
  H      -2.048292     -2.881566      8.962248
  H      -3.821577     -2.664179      9.122874
  H      -3.135829     -4.294390      8.956344
  H      -1.227100     -3.546252      6.951936
  H       0.254524     -3.438359      5.228788
  H       0.683894     -3.547508      2.775123
  H      -2.961082     -2.904394     -0.031266
  H      -4.744445     -3.089900     -0.114109
  H      -6.225258     -1.241322      0.492027
  H      -6.487276      1.064199      1.437822
  H      -1.977936     -0.937986      1.258120
  H      -3.992011     -3.457520      4.453132
  H      -4.179131     -5.384564     13.066556
  H      -4.421939     -3.721378     12.469378
  H      -5.828578     -4.687620     12.967722
  H      -6.518370     -4.013609     10.793780
  H      -5.323170     -6.891274      8.800730
  H      -5.926218     -7.150183      6.385340
  H      -8.615882     -2.906179      4.292341
  H      -6.886407     -3.249930      4.414411
  H      -9.353758     -0.561027      3.875827
  H      -8.618984      1.787483      3.426063
  H      -5.323045     -1.423399      5.102305
  H      -7.272239     -3.042062      8.812033
  N      -4.030658      4.083720      2.294608
  H      -4.620507      4.571212      1.616365
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350178323819
  N      -2.993484      3.870879      5.135638
  Mo     -3.757236      2.800546      3.473280
  N      -4.454055      1.120728      4.654074
  C      -3.523223      0.208782      5.313606
  C      -2.328368      0.917217      5.928692
  N      -1.559084      1.628314      4.919353
  C      -0.825966      2.804126      5.360527
  C      -1.785460      3.846560      5.926072
  C      -0.808211      0.783851      3.999528
  C      -0.974405      1.345416      2.582122
  N      -2.363965      1.644925      2.356663
  H      -1.279946      4.830130      5.940556
  H      -2.025644      3.606228      6.979038
  H      -0.317193      3.217245      4.476742
  H      -0.043037      2.566307      6.110959
  H      -0.578793      0.634230      1.838232
  H      -0.389772      2.273709      2.473384
  H      -1.225418     -0.232723      4.030221
  H       0.261027      0.711642      4.282994
  H      -4.030373     -0.329137      6.130389
  H      -3.177143     -0.576840      4.611579
  H      -2.694196      1.643235      6.666914
  H      -1.710015      0.174503      6.478833
  C     -10.654726      0.845187      6.684529
  C      -9.543382      1.580161      7.404380
  O      -9.658686      2.759073      7.749110
  N      -8.416408      0.820862      7.614800
  C      -7.197270      1.210996      8.185597
  C      -6.156251      0.264868      8.223857
  C      -4.919966      0.595885      8.768237
  C      -4.714204      1.873308      9.274205
  F      -3.474212      2.185106      9.733091
  C      -5.719986      2.844978      9.242804
  C      -5.470469      4.252113      9.697104
  O      -4.820086      4.508774     10.698863
  C      -6.026794      5.363242      8.791205
  C      -5.730299      5.043490      7.347019
  C      -6.761398      4.785279      6.428854
  C      -6.437134      4.228294      5.193766
  N      -5.180193      3.946571      4.860343
  C      -4.155029      4.277710      5.695306
  C      -4.404011      4.843302      6.963075
  C      -6.963813      2.494618      8.697033
  C      -3.036967     -3.238892      8.618040
  C      -3.219618     -3.163228      7.118017
  O      -4.313438     -2.959155      6.593256
  N      -2.063426     -3.368694      6.397219
  C      -1.885113     -3.396857      5.002983
  C      -0.563884     -3.374583      4.522011
  C      -0.307585     -3.418294      3.157621
  C      -1.373980     -3.456340      2.267360
  F      -1.069940     -3.515310      0.941346
  C      -2.704376     -3.464341      2.701095
  C      -3.917455     -3.493178      1.806145
  O      -4.947328     -4.020675      2.202005
  C      -3.889959     -2.733412      0.478604
  C      -4.065804     -1.267756      0.818339
  C      -5.353458     -0.700352      0.843094
  C      -5.509428      0.576658      1.372818
  N      -4.482558      1.278766      1.858220
  C      -3.212550      0.776238      1.773926
  C      -2.976297     -0.511984      1.242067
  C      -2.940904     -3.454381      4.086623
  C      -4.848723     -4.698033     12.489973
  C      -4.947949     -5.245692     11.080933
  O      -4.151213     -6.065417     10.624618
  N      -5.993541     -4.721607     10.352830
  C      -6.291693     -4.940329      8.993479
  C      -5.904480     -6.105948      8.307688
  C      -6.231435     -6.253856      6.962444
  C      -6.916233     -5.243733      6.299468
  F      -7.232252     -5.446632      4.996109
  C      -7.307734     -4.065281      6.947972
  C      -7.920957     -2.871486      6.298261
  O      -8.537545     -2.061856      6.993472
  C      -7.700407     -2.618080      4.812895
  C      -7.373818     -1.169647      4.540687
  C      -8.331042     -0.258928      4.078652
  C      -7.905986      1.046075      3.829472
  N      -6.658836      1.486796      4.008017
  C      -5.722022      0.626377      4.492099
  C      -6.073028     -0.727561      4.755271
  C      -7.001715     -3.953264      8.312440
  H     -10.577879      1.068154      5.609481
  H     -10.600328     -0.243980      6.807259
  H     -11.618377      1.221829      7.045047
  H      -8.452064     -0.140960      7.260949
  H      -6.310176     -0.729363      7.803157
  H      -4.101408     -0.124131      8.782353
  H      -5.556701      6.299175      9.122904
  H      -7.113211      5.454367      8.948712
  H      -7.806052      4.930266      6.702099
  H      -7.201557      3.939571      4.473305
  H      -3.585678      5.045614      7.654778
  H      -7.768107      3.222589      8.652696
  H      -2.050625     -2.885476      8.948322
  H      -3.822268     -2.644195      9.097874
  H      -3.157310     -4.283451      8.946111
  H      -1.212899     -3.478555      6.942716
  H       0.270720     -3.328479      5.225315
  H       0.712269     -3.423095      2.773280
  H      -2.946217     -2.898100     -0.052495
  H      -4.728256     -3.099023     -0.126382
  H      -6.221374     -1.261575      0.498985
  H      -6.492383      1.040607      1.450361
  H      -1.970389     -0.929156      1.232366
  H      -3.969568     -3.481331      4.432498
  H      -4.212830     -5.360861     13.084922
  H      -4.387113     -3.698421     12.464850
  H      -5.833755     -4.602695     12.967587
  H      -6.535535     -3.989436     10.804390
  H      -5.350820     -6.882578      8.828380
  H      -5.960636     -7.157695      6.416527
  H      -8.628261     -2.912726      4.293803
  H      -6.900657     -3.262008      4.429357
  H      -9.364109     -0.558629      3.899665
  H      -8.620033      1.785894      3.448159
  H      -5.329103     -1.446411      5.092713
  H      -7.297005     -3.031970      8.818640
  N      -4.040271      4.075927      2.307113
  H      -4.629966      4.569663      1.633038
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350341463303
  N      -2.993574      3.854001      5.139683
  Mo     -3.760595      2.791596      3.474424
  N      -4.451729      1.104809      4.649122
  C      -3.519346      0.191768      5.305644
  C      -2.322785      0.899410      5.918956
  N      -1.556819      1.615094      4.910265
  C      -0.824046      2.789792      5.354905
  C      -1.783415      3.828803      5.926694
  C      -0.807949      0.776760      3.983596
  C      -0.975371      1.349136      2.570556
  N      -2.365699      1.647501      2.347783
  H      -1.279254      4.813044      5.943506
  H      -2.020728      3.584486      6.979360
  H      -0.317124      3.207171      4.472178
  H      -0.039593      2.549603      6.102944
  H      -0.578159      0.644892      1.821008
  H      -0.392771      2.279409      2.469188
  H      -1.225739     -0.239494      4.007361
  H       0.261642      0.701416      4.265047
  H      -4.024777     -0.346722      6.123568
  H      -3.175184     -0.592747      4.601339
  H      -2.687354      1.622527      6.660572
  H      -1.702286      0.155640      6.465164
  C     -10.638934      0.840553      6.678908
  C      -9.531297      1.570519      7.409950
  O      -9.645959      2.750829      7.750264
  N      -8.409051      0.807768      7.630616
  C      -7.192442      1.194095      8.208670
  C      -6.155824      0.243783      8.254154
  C      -4.917874      0.573613      8.795562
  C      -4.707788      1.852647      9.295965
  F      -3.466807      2.162919      9.753728
  C      -5.710784      2.826979      9.261243
  C      -5.457811      4.235081      9.711764
  O      -4.813188      4.492581     10.716803
  C      -6.014829      5.345332      8.804932
  C      -5.723224      5.024979      7.360097
  C      -6.757126      4.768017      6.444813
  C      -6.436651      4.211646      5.208274
  N      -5.180671      3.928779      4.871793
  C      -4.153083      4.259438      5.703808
  C      -4.398171      4.825202      6.971991
  C      -6.955142      2.478832      8.715489
  C      -3.045610     -3.262010      8.587400
  C      -3.224125     -3.181754      7.086946
  O      -4.322028     -3.005590      6.560382
  N      -2.060553     -3.352403      6.368920
  C      -1.876206     -3.370897      4.975047
  C      -0.553705     -3.317801      4.499803
  C      -0.291102     -3.347775      3.136140
  C      -1.352679     -3.404798      2.241279
  F      -1.042728     -3.448141      0.915936
  C      -2.683957     -3.445807      2.669260
  C      -3.893288     -3.493961      1.770061
  O      -4.912548     -4.046847      2.157925
  C      -3.875923     -2.725736      0.447828
  C      -4.058786     -1.263387      0.796796
  C      -5.350086     -0.704806      0.834126
  C      -5.510777      0.568352      1.371536
  N      -4.485161      1.274001      1.854831
  C      -3.212676      0.778922      1.761912
  C      -2.971712     -0.503568      1.218874
  C      -2.926577     -3.446484      4.053749
  C      -4.898177     -4.635882     12.524182
  C      -4.984689     -5.195154     11.118864
  O      -4.177007     -6.010366     10.673940
  N      -6.027717     -4.683067     10.378562
  C      -6.314908     -4.913833      9.019144
  C      -5.914733     -6.081114      8.343693
  C      -6.233047     -6.241311      6.997661
  C      -6.921018     -5.241211      6.323529
  F      -7.228132     -5.454585      5.019630
  C      -7.323812     -4.060637      6.961142
  C      -7.934995     -2.873461      6.298414
  O      -8.561183     -2.061864      6.982579
  C      -7.702961     -2.629413      4.813305
  C      -7.373863     -1.182660      4.536239
  C      -8.330958     -0.269587      4.078508
  C      -7.903486      1.034103      3.826797
  N      -6.655059      1.472070      4.002457
  C      -5.719057      0.610235      4.485523
  C      -6.071272     -0.743651      4.747163
  C      -7.027128     -3.936126      8.326390
  H     -10.598076      1.125073      5.616648
  H     -10.552634     -0.251375      6.741694
  H     -11.603714      1.170816      7.080918
  H      -8.446680     -0.154815      7.279313
  H      -6.312287     -0.752103      7.837862
  H      -4.100778     -0.148132      8.810665
  H      -5.543692      6.281502      9.134352
  H      -7.100669      5.437155      8.966190
  H      -7.800956      4.913702      6.720856
  H      -7.202950      3.923824      4.489464
  H      -3.577689      5.027609      7.661083
  H      -7.756398      3.209672      8.666769
  H      -2.053618     -2.930976      8.923119
  H      -3.820286     -2.652618      9.066300
  H      -3.190117     -4.304352      8.912653
  H      -1.209328     -3.443076      6.916706
  H       0.276904     -3.256790      5.206610
  H       0.730187     -3.327150      2.755883
  H      -2.932747     -2.881735     -0.087612
  H      -4.714624     -3.092831     -0.155784
  H      -6.216874     -1.269720      0.493064
  H      -6.496075      1.025768      1.457530
  H      -1.963215     -0.914069      1.199261
  H      -3.956113     -3.496483      4.395195
  H      -4.295805     -5.311971     13.139139
  H      -4.400815     -3.653651     12.496695
  H      -5.888023     -4.501363     12.981486
  H      -6.577939     -3.951325     10.820798
  H      -5.358470     -6.849763      8.873379
  H      -5.952360     -7.147173      6.460021
  H      -8.626958     -2.927589      4.289249
  H      -6.900434     -3.275809      4.440141
  H      -9.366063     -0.565647      3.905780
  H      -8.616940      1.775657      3.447532
  H      -5.328345     -1.464828      5.082343
  H      -7.331086     -3.012714      8.823732
  N      -4.051765      4.072346      2.316636
  H      -4.642717      4.570625      1.647146
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350442475616
  N      -2.996023      3.845870      5.144371
  Mo     -3.765351      2.788329      3.477571
  N      -4.450042      1.096110      4.649227
  C      -3.515711      0.182370      5.302312
  C      -2.317714      0.890211      5.913283
  N      -1.555719      1.610939      4.905105
  C      -0.824040      2.785393      5.352484
  C      -1.783800      3.821792      5.928170
  C      -0.807526      0.778777      3.972716
  C      -0.976340      1.360102      2.563654
  N      -2.367802      1.655224      2.343033
  H      -1.281420      4.806936      5.945420
  H      -2.018297      3.575548      6.980990
  H      -0.318237      3.205892      4.470658
  H      -0.038544      2.543975      6.099131
  H      -0.576395      0.662395      1.809420
  H      -0.396868      2.293009      2.468792
  H      -1.224883     -0.237443      3.990243
  H       0.262477      0.701602      4.252593
  H      -4.019265     -0.355865      6.121833
  H      -3.173578     -0.601779      4.596431
  H      -2.681228      1.610386      6.658334
  H      -1.694426      0.145837      6.455529
  C     -10.638029      0.848884      6.663184
  C      -9.528644      1.570684      7.399783
  O      -9.644279      2.747650      7.751527
  N      -8.407573      0.805343      7.615522
  C      -7.192397      1.185300      8.200706
  C      -6.157867      0.232534      8.244900
  C      -4.920265      0.557827      8.789981
  C      -4.708712      1.834615      9.295700
  F      -3.468046      2.141099      9.757043
  C      -5.710090      2.810700      9.263688
  C      -5.455880      4.216597      9.721355
  O      -4.814305      4.468448     10.729640
  C      -6.009228      5.331618      8.817842
  C      -5.720863      5.014729      7.371780
  C      -6.756772      4.758008      6.458559
  C      -6.438976      4.201090      5.221486
  N      -5.183811      3.917661      4.883168
  C      -4.154282      4.249732      5.712157
  C      -4.396469      4.816233      6.980505
  C      -6.953989      2.467209      8.714134
  C      -3.047823     -3.284408      8.568289
  C      -3.224467     -3.202915      7.067581
  O      -4.323954     -3.036075      6.541078
  N      -2.057567     -3.355349      6.350763
  C      -1.868600     -3.367139      4.957176
  C      -0.544554     -3.303590      4.487373
  C      -0.276654     -3.323594      3.124514
  C      -1.334276     -3.382942      2.225279
  F      -1.019645     -3.417053      0.900729
  C      -2.666549     -3.437645      2.647628
  C      -3.872259     -3.493646      1.743890
  O      -4.884151     -4.065960      2.122446
  C      -3.859621     -2.716751      0.426569
  C      -4.048980     -1.257003      0.782033
  C      -5.343721     -0.707083      0.828603
  C      -5.509999      0.562775      1.372228
  N      -4.486677      1.272314      1.854782
  C      -3.211786      0.785177      1.754898
  C      -2.965100     -0.491932      1.202115
  C      -2.914816     -3.445649      4.031259
  C      -4.913967     -4.594773     12.545605
  C      -4.998875     -5.161265     11.143215
  O      -4.188440     -5.976708     10.703551
  N      -6.042741     -4.656348     10.399063
  C      -6.328977     -4.896556      9.041319
  C      -5.925127     -6.066501      8.372802
  C      -6.242404     -6.235745      7.027574
  C      -6.931978     -5.241451      6.347115
  F      -7.237907     -5.462246      5.044169
  C      -7.338265     -4.058253      6.977606
  C      -7.947457     -2.875033      6.306808
  O      -8.576033     -2.059778      6.984473
  C      -7.704277     -2.635048      4.822847
  C      -7.374264     -1.188867      4.544455
  C      -8.332411     -0.274265      4.092084
  C      -7.904698      1.029304      3.840087
  N      -6.655019      1.465618      4.010781
  C      -5.717782      0.602234      4.489189
  C      -6.070015     -0.751657      4.750556
  C      -7.043541     -3.924691      8.342263
  H     -10.651567      1.208628      5.623226
  H     -10.513695     -0.240993      6.648051
  H     -11.597392      1.117012      7.122147
  H      -8.446972     -0.155068      7.258792
  H      -6.314935     -0.761478      7.824352
  H      -4.104152     -0.165289      8.803339
  H      -5.535056      6.265480      9.149690
  H      -7.094605      5.426136      8.981450
  H      -7.800107      4.903155      6.736895
  H      -7.206350      3.912195      4.504159
  H      -3.574466      5.018999      7.667734
  H      -7.754340      3.199388      8.668067
  H      -2.044805     -2.990700      8.905733
  H      -3.800051     -2.646111      9.045819
  H      -3.232557     -4.319631      8.895756
  H      -1.206679     -3.439080      6.900009
  H       0.283068     -3.241105      5.197552
  H       0.745886     -3.293734      2.748196
  H      -2.916085     -2.866454     -0.110278
  H      -4.697550     -3.084508     -0.177954
  H      -6.208674     -1.276101      0.489832
  H      -6.497735      1.013707      1.464549
  H      -1.953874     -0.895182      1.173917
  H      -3.945458     -3.502515      4.368808
  H      -4.351660     -5.291026     13.176264
  H      -4.370589     -3.637350     12.517848
  H      -5.903489     -4.411166     12.985840
  H      -6.594899     -3.923231     10.836487
  H      -5.366699     -6.830146      8.907445
  H      -5.958447     -7.144015      6.495679
  H      -8.624386     -2.936138      4.293316
  H      -6.898625     -3.282034      4.457577
  H      -9.369055     -0.568028      3.925134
  H      -8.618944      1.771785      3.463890
  H      -5.326545     -1.474652      5.081532
  H      -7.350103     -2.998982      8.833733
  N      -4.065827      4.072605      2.326450
  H      -4.658879      4.573732      1.661184
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350492772530
  N      -3.005351      3.857637      5.132279
  Mo     -3.774060      2.785902      3.474167
  N      -4.453390      1.100744      4.656855
  C      -3.519450      0.194228      5.320873
  C      -2.321485      0.910015      5.923635
  N      -1.562157      1.624429      4.908135
  C      -0.830876      2.802714      5.346589
  C      -1.790877      3.844228      5.912941
  C      -0.813077      0.787287      3.980972
  C      -0.980937      1.361127      2.568700
  N      -2.373209      1.651004      2.345562
  H      -1.290248      4.830369      5.917594
  H      -2.022295      3.609694      6.969020
  H      -0.323802      3.215844      4.462021
  H      -0.046144      2.567066      6.095983
  H      -0.577507      0.661052      1.818443
  H      -0.404132      2.295394      2.470290
  H      -1.230168     -0.228954      4.003770
  H       0.256855      0.711593      4.261979
  H      -4.024432     -0.332080      6.147418
  H      -3.176930     -0.598964      4.625143
  H      -2.684795      1.635767      6.663479
  H      -1.696161      0.171322      6.471340
  C     -10.633749      0.865709      6.675977
  C      -9.514897      1.589998      7.396114
  O      -9.620083      2.773755      7.728339
  N      -8.398631      0.820748      7.620699
  C      -7.186768      1.198626      8.214168
  C      -6.158884      0.240094      8.283114
  C      -4.923483      0.567676      8.832573
  C      -4.708978      1.851228      9.320706
  F      -3.471042      2.157830      9.788897
  C      -5.705410      2.831694      9.266885
  C      -5.455124      4.241140      9.716087
  O      -4.813391      4.500335     10.722435
  C      -6.009772      5.350502      8.806491
  C      -5.728327      5.027262      7.361199
  C      -6.766126      4.763408      6.452493
  C      -6.450431      4.200322      5.217485
  N      -5.194344      3.918176      4.877174
  C      -4.163318      4.259146      5.701277
  C      -4.405053      4.831109      6.966954
  C      -6.945193      2.486628      8.709759
  C      -3.022356     -3.300475      8.566775
  C      -3.205447     -3.215833      7.066740
  O      -4.308401     -3.053391      6.545988
  N      -2.040195     -3.358220      6.345567
  C      -1.853363     -3.372928      4.951739
  C      -0.529086     -3.318992      4.481023
  C      -0.262564     -3.341268      3.118073
  C      -1.321236     -3.395462      2.219842
  F      -1.009066     -3.432805      0.894850
  C      -2.653142     -3.445221      2.642981
  C      -3.858361     -3.506445      1.739293
  O      -4.865007     -4.089914      2.115525
  C      -3.851848     -2.724818      0.424788
  C      -4.044642     -1.266703      0.783292
  C      -5.341669     -0.722447      0.833760
  C      -5.511943      0.546242      1.379211
  N      -4.490451      1.258342      1.861439
  C      -3.213492      0.776850      1.758503
  C      -2.963033     -0.497680      1.201620
  C      -2.900809     -3.447596      4.026975
  C      -4.917911     -4.630176     12.535774
  C      -5.010224     -5.191544     11.131938
  O      -4.205970     -6.011549     10.689250
  N      -6.049885     -4.675731     10.389420
  C      -6.341691     -4.912613      9.032743
  C      -5.943402     -6.081568      8.359335
  C      -6.264610     -6.245639      7.014290
  C      -6.951519     -5.246794      6.338539
  F      -7.260618     -5.460226      5.035252
  C      -7.351543     -4.063848      6.973740
  C      -7.949650     -2.873715      6.306121
  O      -8.571390     -2.053877      6.984920
  C      -7.702968     -2.633022      4.823198
  C      -7.374000     -1.186917      4.544897
  C      -8.329774     -0.274669      4.082065
  C      -7.901581      1.029044      3.830068
  N      -6.653809      1.466044      4.007693
  C      -5.719106      0.604690      4.494424
  C      -6.071533     -0.747827      4.759697
  C      -7.054213     -3.935597      8.338081
  H     -10.685375      1.245968      5.645403
  H     -10.495041     -0.221880      6.638539
  H     -11.583587      1.110162      7.168270
  H      -8.445198     -0.145231      7.280182
  H      -6.318221     -0.759481      7.876731
  H      -4.110916     -0.159058      8.862989
  H      -5.533542      6.286066      9.130856
  H      -7.094157      5.447076      8.976565
  H      -7.809056      4.908468      6.732531
  H      -7.220141      3.905079      4.505259
  H      -3.582312      5.040511      7.651335
  H      -7.743012      3.220592      8.649676
  H      -2.012585     -3.026206      8.900411
  H      -3.759775     -2.647921      9.048601
  H      -3.224734     -4.331784      8.895786
  H      -1.188054     -3.443646      6.892542
  H       0.299670     -3.262437      5.190376
  H       0.759675     -3.318217      2.740585
  H      -2.909488     -2.872589     -0.114585
  H      -4.690881     -3.092997     -0.177880
  H      -6.205081     -1.294446      0.496179
  H      -6.501198      0.993541      1.473685
  H      -1.950038     -0.896453      1.168682
  H      -3.931240     -3.494648      4.366778
  H      -4.400184     -5.354452     13.173549
  H      -4.323648     -3.703461     12.516399
  H      -5.902020     -4.395601     12.963586
  H      -6.594609     -3.938143     10.828446
  H      -5.385224     -6.848058      8.890238
  H      -5.983618     -7.152978      6.479224
  H      -8.621004     -2.937465      4.291565
  H      -6.895551     -3.279194      4.459791
  H      -9.364925     -0.569337      3.907628
  H      -8.612798      1.770402      3.445725
  H      -5.329611     -1.468687      5.099523
  H      -7.355162     -3.009648      8.832467
  N      -4.085883      4.061679      2.316582
  H      -4.685218      4.555141      1.651310
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350564387073
  N      -3.004732      3.849881      5.134152
  Mo     -3.775889      2.781041      3.475316
  N      -4.452548      1.094381      4.657920
  C      -3.518424      0.185769      5.317793
  C      -2.319438      0.899231      5.920695
  N      -1.562344      1.616749      4.906432
  C      -0.830448      2.793598      5.347554
  C      -1.789792      3.835664      5.914165
  C      -0.814215      0.782629      3.975921
  C      -0.980824      1.363616      2.566547
  N      -2.373355      1.652076      2.343342
  H      -1.288592      4.821525      5.918625
  H      -2.021061      3.601386      6.970345
  H      -0.321962      3.207300      4.464128
  H      -0.046669      2.555926      6.097248
  H      -0.575329      0.668094      1.813170
  H      -0.405454      2.299273      2.473685
  H      -1.233420     -0.233282      3.993518
  H       0.255486      0.703670      4.256878
  H      -4.022401     -0.342223      6.143710
  H      -3.177650     -0.605933      4.619683
  H      -2.681063      1.622798      6.663573
  H      -1.693034      0.158511      6.464413
  C     -10.623393      0.859493      6.669252
  C      -9.502765      1.591265      7.378303
  O      -9.610001      2.777740      7.700337
  N      -8.385740      0.825154      7.609580
  C      -7.175176      1.207314      8.203542
  C      -6.142727      0.253454      8.268167
  C      -4.910277      0.583238      8.823006
  C      -4.701953      1.865459      9.317078
  F      -3.465671      2.175172      9.787295
  C      -5.701788      2.842452      9.264815
  C      -5.456286      4.251705      9.717140
  O      -4.813347      4.510371     10.723042
  C      -6.005119      5.362388      8.805156
  C      -5.724346      5.035160      7.360462
  C      -6.762580      4.772618      6.451945
  C      -6.448663      4.203408      5.219504
  N      -5.194022      3.914346      4.880872
  C      -4.161802      4.255277      5.703248
  C      -4.401622      4.831734      6.967500
  C      -6.939978      2.494093      8.705703
  C      -3.068723     -3.297900      8.546914
  C      -3.236528     -3.212523      7.045478
  O      -4.338266     -3.081146      6.513515
  N      -2.062222     -3.330375      6.335006
  C      -1.864158     -3.346397      4.943017
  C      -0.537097     -3.272888      4.482776
  C      -0.259190     -3.294969      3.122212
  C      -1.309959     -3.367177      2.216034
  F      -0.987378     -3.398476      0.893360
  C      -2.644507     -3.435601      2.628620
  C      -3.840095     -3.513585      1.713242
  O      -4.840841     -4.113991      2.078082
  C      -3.833881     -2.721654      0.404413
  C      -4.034083     -1.266852      0.772395
  C      -5.333539     -0.729077      0.828125
  C      -5.508426      0.536944      1.378438
  N      -4.489440      1.252576      1.860813
  C      -3.210975      0.776780      1.754517
  C      -2.955712     -0.494233      1.192083
  C      -2.903461     -3.439570      4.010621
  C      -4.910570     -4.650690     12.550760
  C      -5.015672     -5.213832     11.148795
  O      -4.216867     -6.037215     10.702227
  N      -6.055565     -4.692557     10.410440
  C      -6.350860     -4.926479      9.053666
  C      -5.963458     -6.099102      8.380285
  C      -6.285803     -6.260229      7.035074
  C      -6.963453     -5.254820      6.359393
  F      -7.272487     -5.463645      5.055288
  C      -7.354370     -4.069220      6.995133
  C      -7.946542     -2.876254      6.327291
  O      -8.564977     -2.053285      7.005309
  C      -7.699212     -2.639620      4.843594
  C      -7.372219     -1.194106      4.560060
  C      -8.330105     -0.284303      4.097188
  C      -7.903623      1.018970      3.839540
  N      -6.655699      1.457723      4.012219
  C      -5.718697      0.598349      4.498586
  C      -6.069374     -0.753546      4.768669
  C      -7.055874     -3.943612      8.359659
  H     -10.726900      1.283835      5.659981
  H     -10.454121     -0.220495      6.581138
  H     -11.561524      1.051754      7.205988
  H      -8.429670     -0.142239      7.273093
  H      -6.297369     -0.744354      7.855589
  H      -4.095128     -0.140379      8.852704
  H      -5.523672      6.295552      9.128616
  H      -7.089002      5.465421      8.974910
  H      -7.805029      4.922907      6.730713
  H      -7.219392      3.909186      4.508055
  H      -3.578298      5.039805      7.651644
  H      -7.740919      3.224515      8.647691
  H      -2.058377     -3.041170      8.892211
  H      -3.800269     -2.632845      9.021141
  H      -3.293546     -4.325081      8.874675
  H      -1.213157     -3.398078      6.889129
  H       0.285023     -3.202236      5.198590
  H       0.765587     -3.256946      2.752730
  H      -2.888807     -2.861941     -0.132348
  H      -4.668471     -3.090016     -0.204150
  H      -6.194933     -1.303524      0.489541
  H      -6.499413      0.979641      1.475496
  H      -1.940823     -0.887398      1.154577
  H      -3.935671     -3.500927      4.343099
  H      -4.441883     -5.399212     13.198731
  H      -4.262069     -3.761117     12.532921
  H      -5.883726     -4.356596     12.966493
  H      -6.594271     -3.951591     10.851121
  H      -5.412285     -6.870657      8.911246
  H      -6.012556     -7.169951      6.500045
  H      -8.615813     -2.947663      4.311637
  H      -6.890206     -3.286032      4.484249
  H      -9.365277     -0.580606      3.925842
  H      -8.616585      1.758272      3.454916
  H      -5.325876     -1.472493      5.108528
  H      -7.350366     -3.016048      8.854872
  N      -4.091718      4.058207      2.320392
  H      -4.692053      4.553740      1.657569
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350629604342
  N      -3.004601      3.851823      5.133649
  Mo     -3.776106      2.780423      3.475999
  N      -4.451418      1.095477      4.661775
  C      -3.518002      0.187706      5.323104
  C      -2.318743      0.901250      5.924838
  N      -1.563271      1.618426      4.909709
  C      -0.830463      2.794540      5.351109
  C      -1.789650      3.839163      5.913820
  C      -0.814904      0.783839      3.979634
  C      -0.978565      1.366964      2.571011
  N      -2.371154      1.653543      2.345634
  H      -1.287916      4.824737      5.914810
  H      -2.021325      3.608802      6.970720
  H      -0.318764      3.206068      4.468603
  H      -0.049180      2.556212      6.103112
  H      -0.570425      0.673316      1.817336
  H      -0.404336      2.303552      2.481108
  H      -1.236402     -0.231278      3.994917
  H       0.254153      0.702296      4.262249
  H      -4.022308     -0.338121      6.150323
  H      -3.177176     -0.605464      4.626817
  H      -2.678883      1.625114      6.668257
  H      -1.691531      0.160391      6.467466
  C     -10.624741      0.847456      6.669467
  C      -9.501299      1.588831      7.363685
  O      -9.614662      2.775187      7.684423
  N      -8.381042      0.827660      7.595183
  C      -7.172635      1.212027      8.192394
  C      -6.139340      0.259354      8.258699
  C      -4.909809      0.588907      8.820163
  C      -4.704444      1.870200      9.317446
  F      -3.469964      2.179390      9.792232
  C      -5.704276      2.847192      9.261852
  C      -5.460283      4.256343      9.714274
  O      -4.822415      4.514978     10.723681
  C      -6.006841      5.368655      8.802291
  C      -5.724885      5.042537      7.357472
  C      -6.762276      4.781418      6.447581
  C      -6.447863      4.209206      5.216945
  N      -5.193991      3.916606      4.880485
  C      -4.161688      4.258658      5.702147
  C      -4.401843      4.836340      6.966055
  C      -6.940520      2.498228      8.697885
  C      -3.074225     -3.302243      8.523513
  C      -3.237755     -3.217947      7.021810
  O      -4.338451     -3.088356      6.487137
  N      -2.061024     -3.324300      6.314008
  C      -1.860020     -3.341203      4.922558
  C      -0.531759     -3.266446      4.465602
  C      -0.250260     -3.289063      3.105892
  C      -1.299036     -3.363418      2.197617
  F      -0.974100     -3.394278      0.875570
  C      -2.634481     -3.433732      2.607039
  C      -3.825357     -3.516224      1.686350
  O      -4.821403     -4.129808      2.041942
  C      -3.819548     -2.715090      0.383086
  C      -4.022614     -1.263229      0.759908
  C      -5.323662     -0.729510      0.818629
  C      -5.502205      0.533176      1.375449
  N      -4.485408      1.249231      1.861575
  C      -3.205615      0.777530      1.753572
  C      -2.946599     -0.490098      1.185106
  C      -2.897508     -3.436506      3.988144
  C      -4.915159     -4.665295     12.571775
  C      -5.025258     -5.222865     11.168294
  O      -4.229376     -6.047663     10.718847
  N      -6.067671     -4.701189     10.433858
  C      -6.362818     -4.932227      9.076203
  C      -5.985391     -6.108850      8.404238
  C      -6.308339     -6.268633      7.058944
  C      -6.977122     -5.257904      6.382127
  F      -7.288346     -5.465560      5.078331
  C      -7.358131     -4.068337      7.016757
  C      -7.943313     -2.872327      6.348284
  O      -8.557101     -2.045989      7.026217
  C      -7.697121     -2.638888      4.863536
  C      -7.370554     -1.194240      4.574986
  C      -8.329194     -0.287260      4.108719
  C      -7.903911      1.015314      3.845351
  N      -6.656127      1.455776      4.015385
  C      -5.717862      0.598742      4.503999
  C      -6.067921     -0.752001      4.781040
  C      -7.059083     -3.944021      8.381248
  H     -10.789986      1.314482      5.687695
  H     -10.423145     -0.221094      6.527012
  H     -11.544193      0.979575      7.255444
  H      -8.422323     -0.140756      7.261343
  H      -6.292411     -0.737667      7.843621
  H      -4.094308     -0.134153      8.852411
  H      -5.523216      6.300035      9.127581
  H      -7.090513      5.474521      8.971812
  H      -7.804850      4.933692      6.724528
  H      -7.218581      3.915185      4.505403
  H      -3.579083      5.043525      7.651223
  H      -7.741489      3.228148      8.635793
  H      -2.058098     -3.073026      8.870850
  H      -3.787381     -2.615150      8.994632
  H      -3.329411     -4.321291      8.854046
  H      -1.213059     -3.389765      6.870088
  H       0.288445     -3.194601      5.183472
  H       0.775343     -3.250052      2.738653
  H      -2.873413     -2.851723     -0.153114
  H      -4.652663     -3.081360     -0.228675
  H      -6.183378     -1.304506      0.476688
  H      -6.494456      0.972809      1.473964
  H      -1.930541     -0.880107      1.145986
  H      -3.930387     -3.499687      4.319267
  H      -4.502435     -5.439198     13.228608
  H      -4.212780     -3.817790     12.564811
  H      -5.875523     -4.312828     12.971359
  H      -6.604189     -3.959383     10.875740
  H      -5.442251     -6.885210      8.936424
  H      -6.043454     -7.181795      6.525488
  H      -8.614148     -2.948384      4.333033
  H      -6.888658     -3.286528      4.505185
  H      -9.363895     -0.585463      3.937790
  H      -8.618108      1.752728      3.459666
  H      -5.323871     -1.468410      5.124788
  H      -7.347213     -3.014209      8.876086
  N      -4.096515      4.055665      2.319984
  H      -4.700133      4.549927      1.659284
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350683466513
  N      -3.009978      3.859879      5.124489
  Mo     -3.782412      2.779075      3.472574
  N      -4.447659      1.096247      4.666303
  C      -3.509945      0.193192      5.327882
  C      -2.310775      0.912364      5.923682
  N      -1.562270      1.630754      4.904059
  C      -0.831709      2.809623      5.341930
  C      -1.793111      3.854079      5.901814
  C      -0.812469      0.797028      3.973924
  C      -0.980168      1.378305      2.565342
  N      -2.374785      1.656806      2.342063
  H      -1.294331      4.841131      5.896624
  H      -2.021683      3.628134      6.960292
  H      -0.320681      3.219607      4.458424
  H      -0.050191      2.574612      6.094618
  H      -0.569262      0.686407      1.811653
  H      -0.411240      2.317931      2.474165
  H      -1.231544     -0.218636      3.989989
  H       0.257107      0.718204      4.255403
  H      -4.009786     -0.331548      6.158718
  H      -3.168182     -0.601356      4.633393
  H      -2.669688      1.636378      6.667541
  H      -1.678388      0.174611      6.464468
  C     -10.611538      0.847571      6.664117
  C      -9.487096      1.596592      7.348386
  O      -9.600305      2.786177      7.657092
  N      -8.367797      0.837454      7.589475
  C      -7.162548      1.224717      8.190759
  C      -6.129366      0.272539      8.265158
  C      -4.902732      0.604595      8.830944
  C      -4.700352      1.887530      9.325173
  F      -3.468443      2.197885      9.805250
  C      -5.700325      2.864039      9.262116
  C      -5.458796      4.274528      9.709736
  O      -4.820834      4.537682     10.718114
  C      -6.007015      5.383809      8.794919
  C      -5.727791      5.052450      7.350733
  C      -6.766480      4.786142      6.443839
  C      -6.453581      4.208095      5.215652
  N      -5.200192      3.916629      4.877399
  C      -4.166598      4.265380      5.694534
  C      -4.405213      4.846230      6.957376
  C      -6.933638      2.512572      8.693102
  C      -3.087438     -3.308455      8.516162
  C      -3.246800     -3.228755      7.014193
  O      -4.347893     -3.113378      6.476624
  N      -2.066263     -3.317415      6.309985
  C      -1.859543     -3.334433      4.919117
  C      -0.529448     -3.254627      4.468480
  C      -0.240929     -3.277817      3.110145
  C      -1.285112     -3.357222      2.196951
  F      -0.954232     -3.389641      0.876248
  C      -2.622120     -3.431324      2.600133
  C      -3.806355     -3.522075      1.671894
  O      -4.797723     -4.147205      2.019720
  C      -3.801918     -2.715592      0.371684
  C      -4.012162     -1.266329      0.753282
  C      -5.316420     -0.740983      0.817246
  C      -5.501456      0.518513      1.379235
  N      -4.487812      1.239280      1.864583
  C      -3.205061      0.776097      1.751189
  C      -2.939887     -0.488210      1.178710
  C      -2.892444     -3.433966      3.979782
  C      -4.911620     -4.708517     12.575638
  C      -5.035255     -5.256711     11.169917
  O      -4.243670     -6.079897     10.710030
  N      -6.083983     -4.732334     10.446574
  C      -6.383465     -4.955623      9.088103
  C      -6.024068     -6.136912      8.414653
  C      -6.350089     -6.290278      7.069368
  C      -7.004871     -5.268922      6.394512
  F      -7.320425     -5.471060      5.091057
  C      -7.368010     -4.074652      7.030905
  C      -7.940550     -2.870679      6.365581
  O      -8.538958     -2.036686      7.047810
  C      -7.697642     -2.638164      4.880144
  C      -7.368152     -1.194689      4.587700
  C      -8.326186     -0.288495      4.119000
  C      -7.900582      1.013359      3.852704
  N      -6.652741      1.453807      4.021940
  C      -5.714505      0.597817      4.512388
  C      -6.065142     -0.752559      4.792717
  C      -7.065599     -3.956464      8.395315
  H     -10.827835      1.346591      5.708998
  H     -10.385069     -0.208879      6.476657
  H     -11.512310      0.927986      7.287986
  H      -8.407687     -0.133412      7.262571
  H      -6.281845     -0.725854      7.852994
  H      -4.087035     -0.117933      8.869448
  H      -5.521211      6.315312      9.116579
  H      -7.090047      5.492002      8.966566
  H      -7.808827      4.937515      6.722057
  H      -7.226026      3.908800      4.508046
  H      -3.581546      5.057709      7.640141
  H      -7.734153      3.242340      8.621923
  H      -2.069275     -3.090863      8.865165
  H      -3.792222     -2.609450      8.983087
  H      -3.357683     -4.322345      8.850032
  H      -1.219914     -3.376308      6.869172
  H       0.286777     -3.178978      5.190460
  H       0.786257     -3.235856      2.747799
  H      -2.854263     -2.847253     -0.163456
  H      -4.632286     -3.084078     -0.242692
  H      -6.173407     -1.320462      0.476025
  H      -6.496309      0.951107      1.482862
  H      -1.921559     -0.871853      1.136301
  H      -3.926262     -3.501443      4.306693
  H      -4.558282     -5.507925     13.236992
  H      -4.153352     -3.910644     12.579136
  H      -5.851271     -4.294521     12.964543
  H      -6.615106     -3.989886     10.893714
  H      -5.492700     -6.922274      8.945482
  H      -6.099401     -7.206793      6.534989
  H      -8.617107     -2.945154      4.352597
  H      -6.892643     -3.289071      4.520275
  H      -9.360762     -0.587132      3.947896
  H      -8.615020      1.750717      3.467595
  H      -5.320883     -1.468664      5.136501
  H      -7.340242     -3.023549      8.891985
  N      -4.115012      4.048436      2.313264
  H      -4.727055      4.536995      1.655950
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350726499972
  N      -3.014446      3.868545      5.117029
  Mo     -3.784648      2.775790      3.470801
  N      -4.449485      1.100223      4.672188
  C      -3.512338      0.201008      5.339360
  C      -2.314142      0.924113      5.933008
  N      -1.566140      1.638682      4.909555
  C      -0.836047      2.819622      5.342909
  C      -1.798648      3.866813      5.895962
  C      -0.813899      0.800163      3.985108
  C      -0.980781      1.373247      2.573017
  N      -2.375718      1.648781      2.347849
  H      -1.299997      4.853902      5.885855
  H      -2.028338      3.646319      6.955308
  H      -0.323126      3.225363      4.458574
  H      -0.056392      2.587910      6.098453
  H      -0.569075      0.677410      1.823495
  H      -0.412776      2.312906      2.476778
  H      -1.232500     -0.215456      4.006117
  H       0.255181      0.723852      4.268970
  H      -4.012467     -0.321402      6.171767
  H      -3.168257     -0.596044      4.648919
  H      -2.673488      1.651083      6.673657
  H      -1.680880      0.189457      6.476903
  C     -10.617554      0.862386      6.683665
  C      -9.487109      1.615077      7.354589
  O      -9.589829      2.810238      7.644488
  N      -8.373181      0.851742      7.606808
  C      -7.167077      1.239592      8.205033
  C      -6.137083      0.284650      8.289160
  C      -4.909831      0.618501      8.852442
  C      -4.704508      1.904858      9.336807
  F      -3.472742      2.214811      9.817298
  C      -5.701856      2.883560      9.264715
  C      -5.458735      4.296533      9.701141
  O      -4.821293      4.567567     10.707885
  C      -6.013074      5.399124      8.782233
  C      -5.734267      5.062354      7.339307
  C      -6.772680      4.791683      6.433560
  C      -6.458840      4.210333      5.207005
  N      -5.204664      3.920888      4.868461
  C      -4.171680      4.274079      5.684733
  C      -4.411673      4.856992      6.946174
  C      -6.934781      2.530889      8.695863
  C      -3.066235     -3.298577      8.514891
  C      -3.229471     -3.226889      7.013020
  O      -4.331768     -3.113119      6.477324
  N      -2.050454     -3.317480      6.306631
  C      -1.847129     -3.341596      4.915209
  C      -0.517836     -3.269755      4.461389
  C      -0.232068     -3.299726      3.102488
  C      -1.278723     -3.378029      2.191938
  F      -0.951234     -3.420506      0.870632
  C      -2.615014     -3.443240      2.598753
  C      -3.800510     -3.531384      1.672026
  O      -4.791377     -4.157537      2.019239
  C      -3.796717     -2.723847      0.372637
  C      -4.008870     -1.275437      0.756331
  C      -5.313663     -0.751200      0.819169
  C      -5.500672      0.507233      1.382982
  N      -4.488216      1.228189      1.870151
  C      -3.204414      0.766547      1.757055
  C      -2.937559     -0.497594      1.185092
  C      -2.882692     -3.439306      3.978440
  C      -4.908149     -4.750888     12.565747
  C      -5.032210     -5.280420     11.153054
  O      -4.235806     -6.091867     10.681117
  N      -6.090000     -4.759675     10.440449
  C      -6.388743     -4.972541      9.079670
  C      -6.036161     -6.153074      8.401498
  C      -6.361551     -6.297934      7.055262
  C      -7.010729     -5.269689      6.385005
  F      -7.326252     -5.465296      5.080671
  C      -7.367170     -4.076195      7.026437
  C      -7.935089     -2.866201      6.367686
  O      -8.521550     -2.029847      7.057237
  C      -7.703188     -2.631667      4.881246
  C      -7.371483     -1.188943      4.587060
  C      -8.325867     -0.283166      4.109702
  C      -7.897555      1.017609      3.842225
  N      -6.650247      1.457098      4.017097
  C      -5.716107      0.601858      4.515446
  C      -6.069637     -0.747033      4.798723
  C      -7.063346     -3.965914      8.391252
  H     -10.841733      1.350484      5.725626
  H     -10.392775     -0.196337      6.506800
  H     -11.512584      0.947005      7.315407
  H      -8.417220     -0.122479      7.289951
  H      -6.293411     -0.716788      7.885706
  H      -4.095813     -0.105724      8.897353
  H      -5.529362      6.333417      9.098951
  H      -7.096057      5.505020      8.954558
  H      -7.815327      4.941278      6.711667
  H      -7.232158      3.906700      4.502054
  H      -3.588493      5.072196      7.628281
  H      -7.732490      3.262974      8.614732
  H      -2.048952     -3.068692      8.858630
  H      -3.775399     -2.602834      8.980021
  H      -3.326007     -4.313401      8.853667
  H      -1.203185     -3.376751      6.864438
  H       0.299902     -3.194012      5.181609
  H       0.794479     -3.264228      2.737879
  H      -2.848589     -2.853447     -0.162278
  H      -4.626091     -3.093140     -0.242684
  H      -6.169553     -1.331230      0.476070
  H      -6.496292      0.937860      1.487897
  H      -1.919036     -0.881168      1.145581
  H      -3.915782     -3.500844      4.308032
  H      -4.583284     -5.566920     13.221728
  H      -4.127054     -3.975713     12.584917
  H      -5.839194     -4.315916     12.951899
  H      -6.624657     -4.024382     10.894992
  H      -5.510589     -6.944619      8.928853
  H      -6.116142     -7.213261      6.516568
  H      -8.627231     -2.935140      4.359860
  H      -6.902844     -3.284782      4.514643
  H      -9.359590     -0.581859      3.933181
  H      -8.608832      1.755025      3.451439
  H      -5.327218     -1.462815      5.147345
  H      -7.331493     -3.033272      8.891870
  N      -4.119228      4.037308      2.303024
  H      -4.737276      4.518559      1.645774
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350755546449
  N      -3.014813      3.865297      5.119703
  Mo     -3.784980      2.771002      3.474220
  N      -4.452447      1.097733      4.676477
  C      -3.517150      0.197965      5.345116
  C      -2.318452      0.920124      5.938999
  N      -1.569191      1.633524      4.915535
  C      -0.838192      2.813860      5.349184
  C      -1.800216      3.862424      5.900416
  C      -0.816630      0.794002      3.992202
  C      -0.980743      1.367646      2.579883
  N      -2.375278      1.643797      2.352993
  H      -1.300214      4.848872      5.890772
  H      -2.031710      3.642492      6.959528
  H      -0.323535      3.218584      4.465386
  H      -0.059926      2.581569      6.105990
  H      -0.568375      0.671842      1.830713
  H      -0.412141      2.307067      2.484799
  H      -1.236873     -0.221166      4.012449
  H       0.251834      0.716263      4.277966
  H      -4.018589     -0.323474      6.177340
  H      -3.173723     -0.599766      4.655334
  H      -2.677739      1.647808      6.678959
  H      -1.686011      0.185384      6.483637
  C     -10.607434      0.864683      6.671818
  C      -9.480378      1.619877      7.345768
  O      -9.584211      2.816424      7.629291
  N      -8.368985      0.856634      7.609503
  C      -7.165652      1.246876      8.211809
  C      -6.135428      0.292661      8.302438
  C      -4.910248      0.629080      8.868561
  C      -4.707104      1.917283      9.349069
  F      -3.477037      2.229741      9.832426
  C      -5.704683      2.895162      9.270525
  C      -5.463115      4.309735      9.703063
  O      -4.826547      4.584347     10.709303
  C      -6.015136      5.409179      8.778802
  C      -5.734671      5.067603      7.337314
  C      -6.772785      4.796552      6.431353
  C      -6.458789      4.212148      5.206154
  N      -5.204829      3.920259      4.869225
  C      -4.172120      4.273541      5.685690
  C      -4.412015      4.859555      6.945673
  C      -6.935774      2.539830      8.699490
  C      -3.081421     -3.295041      8.500096
  C      -3.239816     -3.230870      6.997191
  O      -4.341631     -3.132998      6.457291
  N      -2.057768     -3.311904      6.295026
  C      -1.850158     -3.338695      4.904367
  C      -0.519989     -3.260893      4.454531
  C      -0.229898     -3.291152      3.096539
  C      -1.273402     -3.375737      2.182983
  F      -0.942167     -3.417863      0.862595
  C      -2.610441     -3.447197      2.585999
  C      -3.792801     -3.538928      1.655281
  O      -4.781973     -4.170568      1.997246
  C      -3.788941     -2.723627      0.360861
  C      -4.004568     -1.277585      0.752364
  C      -5.310135     -0.755627      0.817576
  C      -5.498891      0.500952      1.385088
  N      -4.487397      1.222118      1.874022
  C      -3.203170      0.762314      1.759855
  C      -2.934470     -0.499692      1.183982
  C      -2.882425     -3.442952      3.964601
  C      -4.892484     -4.756358     12.564361
  C      -5.021616     -5.280712     11.150240
  O      -4.220196     -6.082075     10.669861
  N      -6.087300     -4.765338     10.445535
  C      -6.390358     -4.976906      9.085333
  C      -6.042009     -6.158380      8.406670
  C      -6.369421     -6.301939      7.060898
  C      -7.016795     -5.271732      6.391873
  F      -7.332812     -5.465820      5.087441
  C      -7.369785     -4.077769      7.033953
  C      -7.933559     -2.865419      6.375930
  O      -8.517582     -2.027723      7.066125
  C      -7.704912     -2.633036      4.889067
  C      -7.373985     -1.190868      4.592064
  C      -8.327836     -0.286277      4.111265
  C      -7.899209      1.013730      3.840996
  N      -6.651933      1.453609      4.016043
  C      -5.718820      0.599689      4.518245
  C      -6.072530     -0.748267      4.804299
  C      -7.063316     -3.968421      8.398353
  H     -10.851995      1.370925      5.728328
  H     -10.369345     -0.186443      6.469666
  H     -11.495642      0.921264      7.316583
  H      -8.410716     -0.118528      7.295012
  H      -6.290079     -0.710166      7.901637
  H      -4.095715     -0.094282      8.918446
  H      -5.531501      6.344370      9.093025
  H      -7.098372      5.516289      8.948590
  H      -7.815457      4.948075      6.708226
  H      -7.231919      3.908029      4.501231
  H      -3.588970      5.075321      7.627711
  H      -7.733567      3.271142      8.613755
  H      -2.065642     -3.063014      8.846658
  H      -3.792700     -2.597238      8.959077
  H      -3.342571     -4.308403      8.842337
  H      -1.211667     -3.361187      6.855524
  H       0.295032     -3.179489      5.177207
  H       0.797567     -3.250578      2.735137
  H      -2.839416     -2.847461     -0.172895
  H      -4.615991     -3.091303     -0.258406
  H      -6.165169     -1.335760      0.472430
  H      -6.495163      0.929536      1.491935
  H      -1.915341     -0.881529      1.142912
  H      -3.916239     -3.507326      4.291124
  H      -4.598628     -5.582944     13.222032
  H      -4.085408     -4.008497     12.589441
  H      -5.811077     -4.291695     12.945393
  H      -6.623658     -4.033974     10.904180
  H      -5.517357     -6.951359      8.932857
  H      -6.126418     -7.217206      6.521048
  H      -8.629569     -2.937956      4.369633
  H      -6.904846     -3.286668      4.522461
  H      -9.361495     -0.585216      3.934798
  H      -8.609693      1.749516      3.445891
  H      -5.330231     -1.463386      5.154908
  H      -7.326556     -3.034497      8.899073
  N      -4.118744      4.031180      2.304652
  H      -4.738675      4.511571      1.648436
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350777690384
  N      -3.012170      3.863198      5.119159
  Mo     -3.781038      2.765978      3.474554
  N      -4.452562      1.095361      4.677127
  C      -3.518671      0.195023      5.346849
  C      -2.320237      0.917040      5.941622
  N      -1.568517      1.629125      4.918686
  C      -0.837600      2.809664      5.352395
  C      -1.799578      3.858266      5.902844
  C      -0.814536      0.788638      3.997480
  C      -0.977027      1.360038      2.584132
  N      -2.371097      1.636837      2.356165
  H      -1.298390      4.844142      5.896154
  H      -2.033647      3.636833      6.961106
  H      -0.322488      3.214098      4.468744
  H      -0.059784      2.577689      6.109816
  H      -0.564916      0.662523      1.836430
  H      -0.407530      2.298825      2.487821
  H      -1.234376     -0.226628      4.018509
  H       0.253408      0.712044      4.285156
  H      -4.021306     -0.326165      6.178381
  H      -3.175241     -0.603083      4.657121
  H      -2.680778      1.645747      6.679942
  H      -1.689137      0.182889      6.488442
  C     -10.606548      0.851964      6.691586
  C      -9.481652      1.612515      7.363324
  O      -9.590185      2.808487      7.647224
  N      -8.367773      0.852578      7.626766
  C      -7.162988      1.247910      8.222562
  C      -6.129488      0.296671      8.309789
  C      -4.902041      0.637753      8.868546
  C      -4.700089      1.927547      9.345653
  F      -3.468203      2.245002      9.821804
  C      -5.700987      2.902204      9.270503
  C      -5.460820      4.318464      9.699929
  O      -4.820305      4.596576     10.702549
  C      -6.015741      5.413778      8.772587
  C      -5.733649      5.068992      7.332146
  C      -6.771533      4.795260      6.426634
  C      -6.456721      4.210430      5.201681
  N      -5.202193      3.919554      4.865306
  C      -4.170312      4.273224      5.682656
  C      -4.410763      4.861397      6.941357
  C      -6.934065      2.542542      8.706563
  C      -3.104407     -3.278020      8.498031
  C      -3.259517     -3.227162      6.993824
  O      -4.361151     -3.149711      6.450432
  N      -2.074613     -3.302592      6.295473
  C      -1.861693     -3.333071      4.905532
  C      -0.529978     -3.250075      4.460728
  C      -0.233948     -3.282222      3.103973
  C      -1.272973     -3.373841      2.186157
  F      -0.936089     -3.416617      0.867233
  C      -2.611326     -3.450522      2.583857
  C      -3.790417     -3.543639      1.648714
  O      -4.781725     -4.173347      1.987299
  C      -3.781189     -2.726543      0.355224
  C      -3.998836     -1.281350      0.749403
  C      -5.304323     -0.759723      0.813821
  C      -5.493828      0.495792      1.383367
  N      -4.483004      1.216110      1.874836
  C      -3.198955      0.756590      1.761329
  C      -2.929414     -0.504445      1.183898
  C      -2.889407     -3.444353      3.961421
  C      -4.885380     -4.761784     12.556879
  C      -5.008726     -5.272843     11.137328
  O      -4.194355     -6.054754     10.646632
  N      -6.084913     -4.768806     10.440254
  C      -6.389304     -4.978049      9.079616
  C      -6.040360     -6.158612      8.399665
  C      -6.369571     -6.301389      7.054301
  C      -7.018924     -5.271175      6.386924
  F      -7.336851     -5.465444      5.082940
  C      -7.372053     -4.077996      7.030011
  C      -7.935075     -2.864307      6.373850
  O      -8.512154     -2.024224      7.067136
  C      -7.709889     -2.630460      4.887180
  C      -7.377095     -1.188490      4.591734
  C      -8.329166     -0.282268      4.110062
  C      -7.898341      1.016852      3.839493
  N      -6.650447      1.454627      4.015218
  C      -5.719232      0.599254      4.518339
  C      -6.074873     -0.747983      4.804395
  C      -7.063532     -3.969464      8.394330
  H     -10.857682      1.358816      5.749811
  H     -10.361578     -0.196960      6.485903
  H     -11.493096      0.900659      7.339679
  H      -8.405989     -0.122305      7.311144
  H      -6.283492     -0.707706      7.912074
  H      -4.084949     -0.082960      8.915240
  H      -5.536019      6.351928      9.084048
  H      -7.099696      5.516875      8.940376
  H      -7.814393      4.945904      6.703329
  H      -7.229032      3.905230      4.496448
  H      -3.587889      5.078686      7.623124
  H      -7.734483      3.271278      8.625400
  H      -2.095937     -3.017093      8.845587
  H      -3.835109     -2.595809      8.949571
  H      -3.339990     -4.295890      8.845779
  H      -1.229746     -3.339587      6.858717
  H       0.281604     -3.162809      5.186611
  H       0.795091     -3.237427      2.747079
  H      -2.829257     -2.846936     -0.174837
  H      -4.605337     -3.093153     -0.268734
  H      -6.158735     -1.339319      0.466361
  H      -6.490223      0.923879      1.490142
  H      -1.910318     -0.886495      1.143957
  H      -3.924952     -3.510444      4.283229
  H      -4.603122     -5.596785     13.209488
  H      -4.071776     -4.022017     12.593757
  H      -5.802686     -4.293226     12.936393
  H      -6.629743     -4.047464     10.904705
  H      -5.514357     -6.951780      8.924432
  H      -6.126341     -7.215595      6.512510
  H      -8.636941     -2.932727      4.370162
  H      -6.912463     -3.285383      4.516999
  H      -9.363537     -0.579131      3.934456
  H      -8.606950      1.753022      3.441764
  H      -5.333451     -1.464991      5.153475
  H      -7.325322     -3.035495      8.895738
  N      -4.111287      4.024521      2.301895
  H      -4.733395      4.502993      1.646520
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350793525728
  N      -3.012743      3.861792      5.124547
  Mo     -3.779871      2.763983      3.479645
  N      -4.455235      1.094557      4.680769
  C      -3.522139      0.193196      5.350474
  C      -2.324545      0.914381      5.947628
  N      -1.570571      1.626012      4.926221
  C      -0.839941      2.806374      5.360957
  C      -1.802283      3.854378      5.911529
  C      -0.815473      0.785029      4.006302
  C      -0.976088      1.355835      2.592303
  N      -2.369708      1.633845      2.362913
  H      -1.300264      4.839873      5.908796
  H      -2.039281      3.630460      6.968725
  H      -0.324783      3.211430      4.477530
  H      -0.062252      2.574144      6.118481
  H      -0.564007      0.657354      1.845510
  H      -0.405450      2.293987      2.495907
  H      -1.235190     -0.230456      4.027330
  H       0.252111      0.708857      4.295531
  H      -4.025901     -0.328960      6.180672
  H      -3.178300     -0.603976      4.659937
  H      -2.686890      1.643194      6.685035
  H      -1.694747      0.180193      6.495939
  C     -10.610383      0.863714      6.678007
  C      -9.486415      1.621559      7.354223
  O      -9.592007      2.818371      7.635316
  N      -8.375589      0.858645      7.623515
  C      -7.170570      1.253946      8.219716
  C      -6.137306      0.302495      8.308916
  C      -4.911113      0.643039      8.870592
  C      -4.709658      1.932833      9.347610
  F      -3.478604      2.250356      9.825680
  C      -5.710023      2.907721      9.270438
  C      -5.469270      4.324142      9.700300
  O      -4.830652      4.602024     10.703985
  C      -6.022253      5.418614      8.771155
  C      -5.736763      5.072096      7.331751
  C      -6.773514      4.797552      6.425249
  C      -6.457272      4.212122      5.200929
  N      -5.202383      3.920870      4.866320
  C      -4.171728      4.273735      5.685504
  C      -4.413343      4.863660      6.943195
  C      -6.942195      2.548508      8.704422
  C      -3.099227     -3.273242      8.488919
  C      -3.254152     -3.227470      6.984355
  O      -4.355180     -3.148154      6.440063
  N      -2.069540     -3.310362      6.286759
  C      -1.857110     -3.343771      4.897090
  C      -0.525330     -3.267972      4.451547
  C      -0.230191     -3.303364      3.094702
  C      -1.270001     -3.390878      2.177382
  F      -0.934047     -3.437993      0.858461
  C      -2.608466     -3.459510      2.575925
  C      -3.789554     -3.545141      1.642554
  O      -4.783221     -4.171648      1.980464
  C      -3.777715     -2.725226      0.351334
  C      -3.996560     -1.280855      0.748762
  C      -5.302042     -0.759052      0.812888
  C      -5.491910      0.495551      1.384448
  N      -4.481387      1.215011      1.878217
  C      -3.197631      0.755098      1.765761
  C      -2.927442     -0.505082      1.186334
  C      -2.885726     -3.450823      3.953518
  C      -4.866235     -4.767352     12.554321
  C      -4.988764     -5.265948     11.130255
  O      -4.167555     -6.034100     10.629485
  N      -6.074648     -4.770296     10.442588
  C      -6.383141     -4.976737      9.082390
  C      -6.034624     -6.156061      8.400243
  C      -6.367660     -6.297765      7.055929
  C      -7.019923     -5.267282      6.391780
  F      -7.339966     -5.459953      5.088036
  C      -7.372415     -4.075203      7.036903
  C      -7.935334     -2.860412      6.382756
  O      -8.513895     -2.021746      7.076815
  C      -7.715921     -2.627985      4.895087
  C      -7.382172     -1.186728      4.597538
  C      -8.333693     -0.279790      4.116368
  C      -7.901359      1.018045      3.842746
  N      -6.652786      1.454744      4.016961
  C      -5.722249      0.599145      4.520954
  C      -6.078932     -0.747722      4.807465
  C      -7.060378     -3.968075      8.400611
  H     -10.856559      1.372150      5.735859
  H     -10.366368     -0.185381      6.471698
  H     -11.499295      0.913522      7.322431
  H      -8.414075     -0.116181      7.307434
  H      -6.290386     -0.701860      7.911280
  H      -4.094397     -0.077838      8.920103
  H      -5.544797      6.357911      9.082679
  H      -7.106954      5.520126      8.935236
  H      -7.816690      4.948451      6.700552
  H      -7.228309      3.907461      4.494138
  H      -3.591145      5.081123      7.625706
  H      -7.742399      3.277522      8.622944
  H      -2.092471     -3.005255      8.835815
  H      -3.834512     -2.594161      8.937589
  H      -3.328692     -4.291711      8.839479
  H      -1.224609     -3.346314      6.850076
  H       0.287067     -3.184095      5.176940
  H       0.798902     -3.264611      2.737646
  H      -2.824521     -2.842596     -0.176906
  H      -4.600178     -3.090170     -0.275495
  H      -6.156170     -1.337770      0.463175
  H      -6.488413      0.923774      1.490797
  H      -1.908421     -0.887445      1.147213
  H      -3.921476     -3.511838      4.275421
  H      -4.594134     -5.610244     13.201215
  H      -4.045489     -4.036090     12.599797
  H      -5.780572     -4.293987     12.934879
  H      -6.625178     -4.057815     10.913797
  H      -5.506183     -6.949397      8.922353
  H      -6.124948     -7.210539      6.511620
  H      -8.645205     -2.929713      4.381848
  H      -6.920660     -3.283974      4.522189
  H      -9.369030     -0.575134      3.943745
  H      -8.609708      1.754410      3.444990
  H      -5.338137     -1.465645      5.155528
  H      -7.321248     -3.034891      8.903783
  N      -4.105856      4.022075      2.305132
  H      -4.728993      4.499923      1.650071
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350804332636
  N      -3.012555      3.863985      5.123910
  Mo     -3.777843      2.762393      3.480704
  N      -4.457650      1.096696      4.683478
  C      -3.526446      0.195607      5.356373
  C      -2.329570      0.917048      5.954367
  N      -1.572874      1.625478      4.932932
  C      -0.841659      2.806059      5.366192
  C      -1.803642      3.856143      5.913407
  C      -0.817109      0.781458      4.016342
  C      -0.974598      1.348861      2.600592
  N      -2.367456      1.628222      2.368433
  H      -1.300337      4.840961      5.910413
  H      -2.043042      3.634086      6.970470
  H      -0.325289      3.208788      4.482395
  H      -0.064880      2.574653      6.124887
  H      -0.562261      0.647769      1.856416
  H      -0.402319      2.285866      2.502680
  H      -1.237809     -0.233621      4.039191
  H       0.249923      0.705004      4.307532
  H      -4.032529     -0.323876      6.186872
  H      -3.182216     -0.603295      4.668026
  H      -2.693029      1.647891      6.689224
  H      -1.701698      0.183615      6.505972
  C     -10.614945      0.861173      6.687884
  C      -9.488386      1.621862      7.356615
  O      -9.594097      2.819271      7.635129
  N      -8.376014      0.860549      7.623943
  C      -7.170479      1.257730      8.217740
  C      -6.136428      0.307298      8.307107
  C      -4.909959      0.649459      8.867431
  C      -4.709125      1.939902      9.342836
  F      -3.477821      2.258985      9.819098
  C      -5.710426      2.913908      9.265555
  C      -5.471004      4.331021      9.694376
  O      -4.834420      4.609904     10.699054
  C      -6.025650      5.424380      8.765045
  C      -5.738937      5.078097      7.325790
  C      -6.774627      4.802754      6.418355
  C      -6.457081      4.216233      5.195030
  N      -5.201779      3.924208      4.862208
  C      -4.172097      4.277649      5.682307
  C      -4.415140      4.869581      6.938803
  C      -6.942753      2.552979      8.700858
  C      -3.093163     -3.261477      8.488914
  C      -3.250878     -3.220595      6.984435
  O      -4.352340     -3.137375      6.441677
  N      -2.067504     -3.307308      6.285298
  C      -1.856396     -3.344398      4.895597
  C      -0.524402     -3.275724      4.449064
  C      -0.230127     -3.315619      3.092248
  C      -1.270787     -3.400891      2.175703
  F      -0.935990     -3.453667      0.856767
  C      -2.609303     -3.462764      2.575085
  C      -3.790627     -3.547198      1.642239
  O      -4.785239     -4.172131      1.980300
  C      -3.776942     -2.727627      0.351019
  C      -3.995014     -1.283462      0.749479
  C      -5.300132     -0.760415      0.812259
  C      -5.489486      0.493932      1.384492
  N      -4.478876      1.211822      1.880402
  C      -3.195415      0.750531      1.769771
  C      -2.925647     -0.509481      1.189655
  C      -2.886092     -3.449093      3.952875
  C      -4.860208     -4.784587     12.550034
  C      -4.983112     -5.275546     11.123372
  O      -4.160341     -6.038899     10.617676
  N      -6.070098     -4.778323     10.438757
  C      -6.379095     -4.980231      9.077920
  C      -6.031130     -6.157849      8.392635
  C      -6.366233     -6.296970      7.048579
  C      -7.020193     -5.265332      6.387853
  F      -7.343668     -5.455589      5.084579
  C      -7.371576     -4.074451      7.035993
  C      -7.936263     -2.858811      6.385185
  O      -8.511392     -2.020241      7.082104
  C      -7.719792     -2.624198      4.897240
  C      -7.385835     -1.182873      4.600148
  C      -8.336498     -0.276019      4.117317
  C      -7.903187      1.021317      3.842189
  N      -6.654533      1.457471      4.016659
  C      -5.724875      0.601949      4.522634
  C      -6.082529     -0.744272      4.810684
  C      -7.057134     -3.969953      8.399378
  H     -10.865419      1.366528      5.745349
  H     -10.371156     -0.188417      6.483824
  H     -11.501189      0.912518      7.335825
  H      -8.414564     -0.114979      7.310134
  H      -6.288765     -0.697731      7.910761
  H      -4.092600     -0.070679      8.917341
  H      -5.550462      6.364839      9.076398
  H      -7.110635      5.523483      8.928939
  H      -7.818098      4.953968      6.692359
  H      -7.227280      3.911420      4.487401
  H      -3.593717      5.087411      7.622158
  H      -7.743713      3.281208      8.619412
  H      -2.086990     -2.987851      8.833062
  H      -3.830714     -2.584533      8.936800
  H      -3.316850     -4.279962      8.843231
  H      -1.221907     -3.342728      6.847710
  H       0.288889     -3.194399      5.173735
  H       0.799024     -3.282839      2.734671
  H      -2.823080     -2.845207     -0.175980
  H      -4.599035     -3.091343     -0.277034
  H      -6.154375     -1.337867      0.460728
  H      -6.485634      0.923446      1.489264
  H      -1.907094     -0.893351      1.152157
  H      -3.921890     -3.505684      4.275559
  H      -4.604054     -5.634437     13.194580
  H      -4.028369     -4.066648     12.602816
  H      -5.769156     -4.299401     12.928504
  H      -6.622342     -4.069749     10.913840
  H      -5.501987     -6.952317      8.912334
  H      -6.124625     -7.208655      6.501900
  H      -8.650248     -2.925384      4.385714
  H      -6.925729     -3.280046      4.521536
  H      -9.371754     -0.571043      3.943648
  H      -8.610807      1.757680      3.442991
  H      -5.342543     -1.462157      5.160422
  H      -7.318389     -3.038307      8.905249
  N      -4.100727      4.018115      2.302556
  H      -4.724793      4.493884      1.646890
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350812170150
  N      -3.013198      3.868307      5.122039
  Mo     -3.777276      2.762893      3.480989
  N      -4.457871      1.099023      4.684872
  C      -3.525962      0.199011      5.358601
  C      -2.330103      0.922099      5.956494
  N      -1.572950      1.629234      4.934613
  C      -0.842387      2.810905      5.366104
  C      -1.804800      3.860855      5.912531
  C      -0.816480      0.784071      4.019621
  C      -0.974289      1.348228      2.602696
  N      -2.367179      1.626873      2.370301
  H      -1.301715      4.845767      5.909804
  H      -2.044931      3.639012      6.969485
  H      -0.327148      3.212967      4.481326
  H      -0.064730      2.580982      6.124312
  H      -0.561902      0.645316      1.860305
  H      -0.401925      2.284949      2.502498
  H      -1.235985     -0.231325      4.044379
  H       0.250679      0.709252      4.310815
  H      -4.032229     -0.319588      6.189552
  H      -3.180838     -0.600162      4.671082
  H      -2.694750      1.653848      6.689843
  H      -1.702486      0.189887      6.510101
  C     -10.612491      0.858193      6.689964
  C      -9.485245      1.620713      7.355359
  O      -9.591825      2.818416      7.632478
  N      -8.372027      0.860831      7.622661
  C      -7.167103      1.259261      8.216802
  C      -6.132854      0.309413      8.308013
  C      -4.906636      0.652858      8.868113
  C      -4.706428      1.944136      9.341462
  F      -3.475336      2.264451      9.817278
  C      -5.708292      2.917515      9.263039
  C      -5.470326      4.335169      9.691311
  O      -4.833417      4.614531     10.695650
  C      -6.026779      5.427798      8.762377
  C      -5.740589      5.081559      7.322897
  C      -6.776047      4.804660      6.415657
  C      -6.458100      4.217840      5.192766
  N      -5.202454      3.927040      4.859742
  C      -4.173082      4.281797      5.679626
  C      -4.416679      4.874515      6.935703
  C      -6.940268      2.555184      8.698487
  C      -3.094702     -3.256574      8.489458
  C      -3.253471     -3.217359      6.985182
  O      -4.355083     -3.133556      6.442813
  N      -2.070298     -3.306590      6.285700
  C      -1.858916     -3.346078      4.896165
  C      -0.526458     -3.282778      4.449775
  C      -0.232128     -3.324823      3.093064
  C      -1.272898     -3.406973      2.176260
  F      -0.938200     -3.461964      0.857325
  C      -2.611622     -3.463577      2.575349
  C      -3.792782     -3.546218      1.642429
  O      -4.788414     -4.169396      1.980627
  C      -3.777240     -2.727661      0.350516
  C      -3.994734     -1.283433      0.749115
  C      -5.299832     -0.760152      0.811700
  C      -5.489122      0.493733      1.384883
  N      -4.478518      1.210907      1.881742
  C      -3.195015      0.749480      1.771173
  C      -2.925242     -0.510001      1.189962
  C      -2.888709     -3.447747      3.953285
  C      -4.860233     -4.797819     12.550220
  C      -4.980699     -5.280651     11.120672
  O      -4.157675     -6.042424     10.612736
  N      -6.068927     -4.783798     10.437977
  C      -6.378277     -4.983775      9.076822
  C      -6.031319     -6.161083      8.390639
  C      -6.367321     -6.299594      7.046744
  C      -7.021370     -5.267308      6.387097
  F      -7.347829     -5.457361      5.084609
  C      -7.370998     -4.076077      7.035943
  C      -7.935565     -2.859871      6.386136
  O      -8.509837     -2.021251      7.083658
  C      -7.718874     -2.623792      4.898129
  C      -7.385114     -1.182261      4.601313
  C      -8.335905     -0.276116      4.117780
  C      -7.903087      1.021533      3.842549
  N      -6.654819      1.458261      4.017392
  C      -5.724888      0.603359      4.524129
  C      -6.082012     -0.743035      4.812437
  C      -7.055911     -3.972565      8.399309
  H     -10.858807      1.357424      5.743127
  H     -10.371399     -0.193516      6.493888
  H     -11.500232      0.917313      7.334985
  H      -8.410524     -0.115394      7.311080
  H      -6.284511     -0.696388      7.913215
  H      -4.089148     -0.067023      8.919694
  H      -5.553079      6.369187      9.073049
  H      -7.111772      5.525105      8.927428
  H      -7.819614      4.954993      6.689801
  H      -7.228020      3.912199      4.485158
  H      -3.595394      5.093393      7.618914
  H      -7.741368      3.283084      8.615187
  H      -2.091439     -2.970928      8.832621
  H      -3.840078     -2.588581      8.937735
  H      -3.305298     -4.277583      8.844684
  H      -1.224678     -3.341538      6.848135
  H       0.287154     -3.204203      5.174381
  H       0.797233     -3.296402      2.735703
  H      -2.822974     -2.846018     -0.175674
  H      -4.599317     -3.090573     -0.278124
  H      -6.154128     -1.337184      0.459627
  H      -6.485147      0.923638      1.489297
  H      -1.906845     -0.894364      1.152785
  H      -3.924606     -3.500850      4.275787
  H      -4.621645     -5.654624     13.192481
  H      -4.017667     -4.093389     12.612284
  H      -5.764401     -4.301036     12.924934
  H      -6.623313     -4.078661     10.915632
  H      -5.502309     -6.956057      8.909674
  H      -6.127113     -7.211348      6.499609
  H      -8.649529     -2.924767      4.386869
  H      -6.925132     -3.279318      4.521419
  H      -9.370786     -0.571763      3.942933
  H      -8.610888      1.757638      3.443150
  H      -5.342018     -1.460554      5.162858
  H      -7.316882     -3.041306      8.906076
  N      -4.099981      4.016729      2.300502
  H      -4.726756      4.489947      1.645507
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350819330743
  N      -3.013216      3.870565      5.121244
  Mo     -3.776392      2.762002      3.482164
  N      -4.458766      1.100206      4.686787
  C      -3.526872      0.200681      5.361442
  C      -2.331600      0.924656      5.959430
  N      -1.573524      1.630384      4.937290
  C      -0.843090      2.812757      5.367262
  C      -1.805455      3.862905      5.912852
  C      -0.816651      0.783946      4.023820
  C      -0.974194      1.345341      2.605852
  N      -2.366937      1.623841      2.372972
  H      -1.302145      4.847685      5.910483
  H      -2.046549      3.641290      6.969615
  H      -0.328605      3.214054      4.481692
  H      -0.064820      2.583867      6.125123
  H      -0.561871      0.640645      1.865129
  H      -0.401370      2.281585      2.503763
  H      -1.235603     -0.231592      4.050151
  H       0.250508      0.710074      4.315212
  H      -4.033674     -0.316951      6.192661
  H      -3.181251     -0.598832      4.674710
  H      -2.697040      1.657319      6.691441
  H      -1.704659      0.193235      6.514861
  C     -10.610092      0.856238      6.688483
  C      -9.483452      1.619591      7.353852
  O      -9.590402      2.817943      7.628277
  N      -8.369558      0.861036      7.621263
  C      -7.165111      1.260598      8.215517
  C      -6.130605      0.311300      8.308102
  C      -4.904523      0.655908      8.867854
  C      -4.704969      1.947809      9.339808
  F      -3.474023      2.269175      9.815347
  C      -5.707311      2.920654      9.260422
  C      -5.470391      4.338594      9.688488
  O      -4.833699      4.617990     10.693022
  C      -6.027373      5.431126      8.759891
  C      -5.741490      5.084914      7.320328
  C      -6.776694      4.806969      6.413073
  C      -6.458366      4.219431      5.190753
  N      -5.202531      3.928901      4.858051
  C      -4.173393      4.284687      5.677768
  C      -4.417434      4.878486      6.933301
  C      -6.938951      2.557202      8.695771
  C      -3.096479     -3.248906      8.490382
  C      -3.255575     -3.213086      6.986225
  O      -4.357314     -3.132751      6.443625
  N      -2.072211     -3.302660      6.286864
  C      -1.860461     -3.345429      4.897516
  C      -0.527770     -3.284996      4.451133
  C      -0.233484     -3.329182      3.094488
  C      -1.274357     -3.410685      2.177661
  F      -0.939816     -3.467174      0.858694
  C      -2.613126     -3.464850      2.576676
  C      -3.794153     -3.547458      1.643674
  O      -4.789964     -4.170091      1.982229
  C      -3.778162     -2.729386      0.351245
  C      -3.994903     -1.285041      0.750011
  C      -5.299906     -0.761578      0.812869
  C      -5.488874      0.492122      1.386540
  N      -4.478152      1.208733      1.883789
  C      -3.194760      0.747016      1.773212
  C      -2.925205     -0.511959      1.190923
  C      -2.890255     -3.446895      3.954682
  C      -4.854312     -4.807801     12.546265
  C      -4.976226     -5.286493     11.115549
  O      -4.151592     -6.044304     10.604018
  N      -6.065939     -4.789508     10.435384
  C      -6.377096     -4.987445      9.074193
  C      -6.032305     -6.164373      8.386374
  C      -6.369997     -6.301348      7.042704
  C      -7.024045     -5.267780      6.385066
  F      -7.352597     -5.455853      5.082871
  C      -7.371628     -4.076799      7.035601
  C      -7.935883     -2.859636      6.387471
  O      -8.508634     -2.020869      7.085960
  C      -7.719963     -2.622491      4.899362
  C      -7.386043     -1.180953      4.602828
  C      -8.336775     -0.274846      4.119355
  C      -7.903825      1.022913      3.844210
  N      -6.655605      1.459525      4.019157
  C      -5.725798      0.604546      4.526076
  C      -6.082947     -0.741794      4.814294
  C      -7.054701     -3.974868      8.398656
  H     -10.851817      1.352028      5.738510
  H     -10.370993     -0.196862      6.497562
  H     -11.500029      0.920858      7.329988
  H      -8.408136     -0.115852      7.311851
  H      -6.281646     -0.695069      7.914477
  H      -4.086852     -0.063698      8.920443
  H      -5.554154      6.372819      9.070353
  H      -7.112324      5.527889      8.925733
  H      -7.820351      4.956841      6.687196
  H      -7.228002      3.912799      4.483238
  H      -3.596329      5.097922      7.616567
  H      -7.740262      3.284712      8.610948
  H      -2.096524     -2.950823      8.832873
  H      -3.849908     -2.589714      8.938100
  H      -3.294229     -4.271903      8.847339
  H      -1.226632     -3.334984      6.849516
  H       0.286057     -3.206829      5.175535
  H       0.795951     -3.302806      2.737105
  H      -2.823941     -2.848551     -0.174880
  H      -4.600604     -3.091708     -0.277373
  H      -6.154374     -1.338331      0.460834
  H      -6.484746      0.922335      1.491081
  H      -1.906967     -0.896687      1.153659
  H      -3.926232     -3.497882      4.277228
  H      -4.635472     -5.670232     13.188309
  H      -3.998519     -4.120315     12.614128
  H      -5.750831     -4.294837     12.917486
  H      -6.621307     -4.087022     10.915748
  H      -5.503279     -6.960252      8.904010
  H      -6.131332     -7.212807      6.494426
  H      -8.651151     -2.922963      4.388743
  H      -6.926709     -3.278033      4.521596
  H      -9.371549     -0.570443      3.943874
  H      -8.611552      1.759180      3.444933
  H      -5.343143     -1.459416      5.164967
  H      -7.314165     -3.043907      8.906733
  N      -4.098423      4.014382      2.299646
  H      -4.727433      4.485551      1.645328
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350825570828
  N      -3.013187      3.871526      5.121335
  Mo     -3.775814      2.760603      3.483965
  N      -4.460451      1.100878      4.688845
  C      -3.529020      0.201445      5.364412
  C      -2.333927      0.925636      5.962641
  N      -1.574821      1.629949      4.940252
  C      -0.844030      2.812618      5.368963
  C      -1.805982      3.863277      5.913899
  C      -0.817919      0.782074      4.028087
  C      -0.974849      1.341327      2.609168
  N      -2.367378      1.620235      2.375791
  H      -1.302158      4.847797      5.911727
  H      -2.048006      3.641926      6.970524
  H      -0.330037      3.213171      4.482730
  H      -0.065332      2.584243      6.126522
  H      -0.562808      0.634969      1.869855
  H      -0.401257      2.276956      2.505525
  H      -1.237048     -0.233427      4.055715
  H       0.249171      0.708385      4.319758
  H      -4.036456     -0.315495      6.195629
  H      -3.183200     -0.598310      4.678209
  H      -2.699724      1.659119      6.693641
  H      -1.707797      0.194573      6.519463
  C     -10.603917      0.855054      6.681886
  C      -9.478538      1.619636      7.347883
  O      -9.586661      2.818429      7.620196
  N      -8.364807      0.862194      7.618543
  C      -7.161855      1.262984      8.214972
  C      -6.127292      0.314176      8.311512
  C      -4.902578      0.660162      8.873422
  C      -4.704523      1.952960      9.343509
  F      -3.474749      2.275515      9.821304
  C      -5.706981      2.925384      9.260171
  C      -5.471740      4.343694      9.687456
  O      -4.836240      4.623831     10.692613
  C      -6.027722      5.435767      8.757816
  C      -5.741905      5.088480      7.318564
  C      -6.776865      4.810195      6.411150
  C      -6.458295      4.221430      5.189484
  N      -5.202499      3.930248      4.857371
  C      -4.173471      4.286654      5.676950
  C      -4.417751      4.881467      6.932003
  C      -6.937186      2.560556      8.693312
  C      -3.101378     -3.241812      8.489754
  C      -3.260024     -3.210071      6.985585
  O      -4.361636     -3.133430      6.442158
  N      -2.076146     -3.298497      6.286865
  C      -1.863760     -3.343987      4.897696
  C      -0.530935     -3.284353      4.451730
  C      -0.236265     -3.330191      3.095232
  C      -1.276930     -3.412490      2.178196
  F      -0.942086     -3.470080      0.859322
  C      -2.615780     -3.466248      2.576841
  C      -3.796210     -3.550091      1.643102
  O      -4.791661     -4.173467      1.981472
  C      -3.780652     -2.731108      0.351218
  C      -3.996661     -1.286902      0.751050
  C      -5.301508     -0.763107      0.814775
  C      -5.489794      0.490564      1.388833
  N      -4.478664      1.206601      1.886041
  C      -3.195467      0.744261      1.775246
  C      -2.926539     -0.514266      1.191760
  C      -2.893239     -3.446719      3.954654
  C      -4.848645     -4.817287     12.543597
  C      -4.970161     -5.290770     11.111178
  O      -4.145388     -6.047317     10.597974
  N      -6.060625     -4.793402     10.432639
  C      -6.373373     -4.990185      9.071630
  C      -6.029103     -6.166288      8.382251
  C      -6.367965     -6.302003      7.038727
  C      -7.022781     -5.267808      6.382890
  F      -7.351783     -5.453922      5.080567
  C      -7.370091     -4.077678      7.035142
  C      -7.935271     -2.860148      6.388522
  O      -8.507489     -2.021854      7.087917
  C      -7.720334     -2.622379      4.900329
  C      -7.387109     -1.180765      4.603678
  C      -8.337911     -0.275134      4.119581
  C      -7.905174      1.022778      3.844625
  N      -6.657174      1.459861      4.020219
  C      -5.727472      0.605179      4.527702
  C      -6.084359     -0.741073      4.815912
  C      -7.051931     -3.977021      8.397912
  H     -10.841009      1.347480      5.728859
  H     -10.366436     -0.199246      6.495997
  H     -11.496178      0.924669      7.319601
  H      -8.403127     -0.115562      7.311839
  H      -6.276989     -0.692944      7.919299
  H      -4.084907     -0.059213      8.929175
  H      -5.553789      6.377261      9.067810
  H      -7.112540      5.533688      8.923909
  H      -7.820552      4.960450      6.684951
  H      -7.227797      3.913919      4.482202
  H      -3.596808      5.101056      7.615397
  H      -7.738536      3.287574      8.604965
  H      -2.104305     -2.933793      8.831833
  H      -3.861103     -2.589166      8.936266
  H      -3.289549     -4.265944      8.848792
  H      -1.230783     -3.327910      6.850049
  H       0.282754     -3.205377      5.176189
  H       0.793242     -3.304275      2.738039
  H      -2.826683     -2.850815     -0.175237
  H      -4.603401     -3.092727     -0.277267
  H      -6.156375     -1.339496      0.463052
  H      -6.485478      0.921079      1.494074
  H      -1.908446     -0.899337      1.153845
  H      -3.929247     -3.497353      4.277059
  H      -4.657532     -5.686290     13.185960
  H      -3.975555     -4.153066     12.620062
  H      -5.734658     -4.282298     12.908855
  H      -6.616809     -4.092943     10.914934
  H      -5.499326     -6.962508      8.898633
  H      -6.129402     -7.212860      6.489403
  H      -8.651552     -2.923252      4.390030
  H      -6.926726     -3.277487      4.522389
  H      -9.372413     -0.571067      3.943176
  H      -8.612956      1.758798      3.445011
  H      -5.344540     -1.458422      5.167070
  H      -7.310765     -3.046528      8.907156
  N      -4.097224      4.011987      2.299960
  H      -4.728309      4.481413      1.646340
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350830774841
  N      -3.013191      3.873012      5.121424
  Mo     -3.775092      2.759873      3.485604
  N      -4.461665      1.102015      4.690460
  C      -3.530716      0.202821      5.367013
  C      -2.335654      0.927243      5.965234
  N      -1.575965      1.630567      4.942470
  C      -0.844838      2.813449      5.370229
  C      -1.806435      3.864435      5.914708
  C      -0.818824      0.781585      4.031464
  C      -0.975104      1.339098      2.611810
  N      -2.367513      1.618038      2.377988
  H      -1.302276      4.848780      5.912550
  H      -2.049131      3.643280      6.971207
  H      -0.331196      3.213483      4.483545
  H      -0.065846      2.585418      6.127583
  H      -0.563168      0.631401      1.873702
  H      -0.401027      2.274313      2.506924
  H      -1.238196     -0.233820      4.059938
  H       0.248109      0.708005      4.323653
  H      -4.038518     -0.313666      6.198276
  H      -3.184616     -0.597249      4.681322
  H      -2.701519      1.661338      6.695582
  H      -1.709957      0.196471      6.522876
  C     -10.599958      0.852314      6.678430
  C      -9.475635      1.618234      7.344573
  O      -9.584552      2.817654      7.614062
  N      -8.361682      0.862013      7.617304
  C      -7.159521      1.264174      8.214352
  C      -6.124374      0.316151      8.313005
  C      -4.900645      0.663600      8.876253
  C      -4.704159      1.956957      9.345480
  F      -3.475256      2.280637      9.824857
  C      -5.707049      2.928757      9.259527
  C      -5.473441      4.347217      9.686372
  O      -4.839836      4.628067     10.692659
  C      -6.028550      5.439292      8.756086
  C      -5.742559      5.091864      7.317045
  C      -6.777223      4.813580      6.409307
  C      -6.458288      4.223607      5.188225
  N      -5.202603      3.931636      4.856907
  C      -4.173702      4.288883      5.676292
  C      -4.418240      4.884283      6.931010
  C      -6.936219      2.562529      8.691306
  C      -3.104782     -3.239118      8.487078
  C      -3.262451     -3.208098      6.982881
  O      -4.363898     -3.135483      6.438504
  N      -2.078030     -3.295413      6.284956
  C      -1.865051     -3.343168      4.895909
  C      -0.532108     -3.284222      4.450428
  C      -0.236935     -3.331027      3.094013
  C      -1.277386     -3.413820      2.176784
  F      -0.942268     -3.472024      0.857984
  C      -2.616333     -3.467561      2.575120
  C      -3.796080     -3.552061      1.640422
  O      -4.790214     -4.178468      1.977078
  C      -3.781206     -2.731345      0.349533
  C      -3.996934     -1.287495      0.750490
  C      -5.301736     -0.763917      0.815220
  C      -5.489781      0.489517      1.390035
  N      -4.478574      1.205257      1.887425
  C      -3.195467      0.742797      1.776317
  C      -2.926770     -0.515030      1.191342
  C      -2.894237     -3.446855      3.952597
  C      -4.845118     -4.824154     12.543631
  C      -4.966905     -5.293473     11.109915
  O      -4.142938     -6.050368     10.595907
  N      -6.057021     -4.794404     10.432214
  C      -6.371875     -4.991581      9.071743
  C      -6.029880     -6.168225      8.382288
  C      -6.370562     -6.303888      7.039197
  C      -7.024533     -5.268876      6.383789
  F      -7.354719     -5.454796      5.081762
  C      -7.369665     -4.078268      7.036271
  C      -7.933949     -2.859959      6.390097
  O      -8.506101     -2.021993      7.089857
  C      -7.719438     -2.622186      4.901894
  C      -7.387460     -1.180400      4.604988
  C      -8.338460     -0.275527      4.119776
  C      -7.906296      1.022613      3.845121
  N      -6.658570      1.460543      4.021390
  C      -5.728759      0.606315      4.529226
  C      -6.085226     -0.739732      4.818034
  C      -7.050114     -3.977796      8.398624
  H     -10.834557      1.342333      5.723379
  H     -10.363318     -0.202712      6.495825
  H     -11.493538      0.924976      7.314110
  H      -8.399766     -0.116459      7.312795
  H      -6.272891     -0.691392      7.921415
  H      -4.082604     -0.055234      8.933531
  H      -5.553446      6.380131      9.066416
  H      -7.113215      5.538766      8.922335
  H      -7.820979      4.964182      6.682663
  H      -7.227673      3.914965      4.481308
  H      -3.597511      5.103880      7.614667
  H      -7.738094      3.288712      8.600832
  H      -2.109660     -2.925313      8.829554
  H      -3.868448     -2.591086      8.933444
  H      -3.287471     -4.264365      8.845895
  H      -1.233029     -3.323623      6.848748
  H       0.281354     -3.204671      5.175087
  H       0.792636     -3.305341      2.736996
  H      -2.827397     -2.851290     -0.177192
  H      -4.604036     -3.092678     -0.278994
  H      -6.156736     -1.340197      0.463677
  H      -6.485450      0.919861      1.496111
  H      -1.908647     -0.899935      1.152638
  H      -3.930354     -3.497267      4.274916
  H      -4.697931     -5.700201     13.188491
  H      -3.945848     -4.197701     12.631330
  H      -5.712706     -4.253433     12.898808
  H      -6.612449     -4.093878     10.915207
  H      -5.500552     -6.964975      8.898396
  H      -6.133620     -7.215332      6.490145
  H      -8.650151     -2.924036      4.391238
  H      -6.924823     -3.276566      4.524792
  H      -9.372616     -0.572092      3.942503
  H      -8.614338      1.758110      3.444939
  H      -5.345108     -1.456567      5.169700
  H      -7.306786     -3.046725      8.907877
  N      -4.096860      4.010591      2.300680
  H      -4.730605      4.478084      1.648260
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350837904227
  N      -3.013181      3.873350      5.121810
  Mo     -3.774675      2.758845      3.487073
  N      -4.462313      1.102071      4.691324
  C      -3.531427      0.203229      5.368330
  C      -2.336146      0.927773      5.966105
  N      -1.576700      1.630790      4.942784
  C      -0.845193      2.813689      5.370041
  C      -1.806402      3.864635      5.915023
  C      -0.819415      0.781244      4.032315
  C      -0.975693      1.337736      2.612277
  N      -2.368181      1.616514      2.378755
  H      -1.302168      4.848941      5.912806
  H      -2.048983      3.643258      6.971503
  H      -0.332089      3.213716      4.483043
  H      -0.065777      2.585609      6.126934
  H      -0.564125      0.629208      1.874773
  H      -0.401431      2.272734      2.506395
  H      -1.238979     -0.234072      4.061225
  H       0.247408      0.707789      4.324842
  H      -4.038910     -0.313388      6.199664
  H      -3.185143     -0.596925      4.682776
  H      -2.701625      1.662057      6.696438
  H      -1.710231      0.197120      6.523569
  C     -10.597347      0.853415      6.672612
  C      -9.473831      1.619060      7.340323
  O      -9.582560      2.818748      7.608702
  N      -8.360713      0.862406      7.615507
  C      -7.159126      1.264459      8.213787
  C      -6.124296      0.316200      8.314759
  C      -4.901618      0.663743      8.880252
  C      -4.705721      1.957274      9.349235
  F      -3.477809      2.280697      9.831363
  C      -5.708102      2.929349      9.260549
  C      -5.475269      4.347620      9.687599
  O      -4.842864      4.628782     10.694622
  C      -6.028427      5.440118      8.756397
  C      -5.742420      5.092429      7.317589
  C      -6.777116      4.814466      6.409849
  C      -6.458236      4.223708      5.188942
  N      -5.202754      3.931285      4.857799
  C      -4.173747      4.289209      5.676788
  C      -4.418085      4.884304      6.931590
  C      -6.936214      2.563143      8.690139
  C      -3.106997     -3.237422      8.484749
  C      -3.264061     -3.208693      6.980422
  O      -4.365315     -3.137209      6.435451
  N      -2.079246     -3.294480      6.283067
  C      -1.865996     -3.342681      4.894017
  C      -0.533147     -3.281700      4.448883
  C      -0.237458     -3.328212      3.092477
  C      -1.277599     -3.412649      2.175117
  F      -0.942276     -3.470064      0.856309
  C      -2.616536     -3.468561      2.573285
  C      -3.795558     -3.554606      1.637637
  O      -4.788432     -4.183574      1.973075
  C      -3.782023     -2.731707      0.348100
  C      -3.997735     -1.288225      0.749854
  C      -5.302535     -0.764916      0.815508
  C      -5.490437      0.488412      1.390778
  N      -4.479179      1.204170      1.887976
  C      -3.196076      0.741761      1.776352
  C      -2.927580     -0.515629      1.190432
  C      -2.894881     -3.448179      3.950429
  C      -4.844481     -4.828090     12.546169
  C      -4.963659     -5.292357     11.110609
  O      -4.139900     -6.049726     10.597032
  N      -6.052379     -4.791403     10.432234
  C      -6.368592     -4.990006      9.072336
  C      -6.026850     -6.166843      8.383111
  C      -6.368823     -6.303068      7.040385
  C      -7.023523     -5.268485      6.385016
  F      -7.353699     -5.454842      5.083047
  C      -7.368667     -4.077956      7.037383
  C      -7.933390     -2.859706      6.391127
  O      -8.505452     -2.021940      7.091244
  C      -7.719590     -2.622515      4.902892
  C      -7.388049     -1.180723      4.605484
  C      -8.338924     -0.276044      4.119491
  C      -7.906912      1.022080      3.845190
  N      -6.659324      1.460485      4.022178
  C      -5.729609      0.606404      4.530108
  C      -6.086042     -0.739589      4.819017
  C      -7.047928     -3.976815      8.399349
  H     -10.825244      1.338728      5.713530
  H     -10.363540     -0.203345      6.496669
  H     -11.493713      0.932876      7.303492
  H      -8.399114     -0.116292      7.311657
  H      -6.272398     -0.691454      7.923317
  H      -4.083952     -0.055364      8.939289
  H      -5.551217      6.379768      9.067251
  H      -7.112860      5.542192      8.922438
  H      -7.820846      4.965474      6.683040
  H      -7.227796      3.914215      4.482603
  H      -3.597328      5.103876      7.615220
  H      -7.737913      3.289258      8.597659
  H      -2.112431     -2.921460      8.826839
  H      -3.871677     -2.589961      8.930222
  H      -3.288698     -4.262540      8.844460
  H      -1.234476     -3.322351      6.847219
  H       0.279942     -3.200635      5.173798
  H       0.792096     -3.300860      2.735575
  H      -2.828496     -2.851613     -0.179295
  H      -4.605003     -3.093189     -0.280138
  H      -6.157625     -1.341249      0.464249
  H      -6.486158      0.918441      1.497602
  H      -1.909314     -0.900094      1.150785
  H      -3.930970     -3.500370      4.272678
  H      -4.751720     -5.710136     13.193518
  H      -3.916486     -4.248050     12.649739
  H      -5.688828     -4.215842     12.887747
  H      -6.607195     -4.090179     10.914852
  H      -5.496693     -6.963126      8.899104
  H      -6.131691     -7.214719      6.491775
  H      -8.650018     -2.924809      4.392075
  H      -6.924474     -3.276816      4.526702
  H      -9.372980     -0.572778      3.941936
  H      -8.615067      1.757351      3.444817
  H      -5.345809     -1.456230      5.170822
  H      -7.304146     -3.045528      8.908405
  N      -4.097916      4.009590      2.302300
  H      -4.734640      4.475363      1.651497
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350845137446
  N      -3.013133      3.871935      5.122544
  Mo     -3.774881      2.759603      3.486542
  N      -4.461731      1.101176      4.689139
  C      -3.530692      0.202108      5.365466
  C      -2.334932      0.926099      5.962881
  N      -1.576537      1.630386      4.939540
  C      -0.844661      2.812652      5.368009
  C      -1.805588      3.863271      5.914481
  C      -0.819450      0.781783      4.027963
  C      -0.976075      1.340098      2.608670
  N      -2.368745      1.619051      2.375894
  H      -1.301576      4.847687      5.912092
  H      -2.046981      3.641350      6.971116
  H      -0.331474      3.213504      4.481444
  H      -0.065293      2.583506      6.124651
  H      -0.564761      0.632573      1.870060
  H      -0.402023      2.275332      2.503776
  H      -1.239360     -0.233416      4.055707
  H       0.247335      0.707763      4.320474
  H      -4.037524     -0.315240      6.196767
  H      -3.184694     -0.597907      4.679435
  H      -2.699587      1.659618      6.694411
  H      -1.708226      0.194828      6.518598
  C     -10.600400      0.855183      6.672396
  C      -9.477018      1.618970      7.342526
  O      -9.585894      2.817619      7.615192
  N      -8.363812      0.861271      7.615179
  C      -7.161483      1.261766      8.213016
  C      -6.126826      0.312929      8.311295
  C      -4.903651      0.658898      8.876668
  C      -4.706920      1.951353      9.348166
  F      -3.478606      2.273323      9.830208
  C      -5.708933      2.924017      9.261841
  C      -5.474993      4.341624      9.690257
  O      -4.843218      4.621906     10.697870
  C      -6.027425      5.435335      8.759690
  C      -5.741461      5.088817      7.320666
  C      -6.776480      4.811756      6.413029
  C      -6.458049      4.221770      5.191493
  N      -5.202781      3.929268      4.859953
  C      -4.173501      4.286829      5.678763
  C      -4.417245      4.880562      6.934218
  C      -6.937640      2.559445      8.691728
  C      -3.102634     -3.246874      8.484444
  C      -3.259923     -3.212485      6.980054
  O      -4.361261     -3.137628      6.435703
  N      -2.075517     -3.298101      6.282144
  C      -1.863066     -3.342548      4.892794
  C      -0.530641     -3.277728      4.447097
  C      -0.235402     -3.321430      3.090452
  C      -1.275766     -3.406758      2.173527
  F      -0.940936     -3.461749      0.854554
  C      -2.614461     -3.466251      2.572326
  C      -3.793923     -3.553497      1.637259
  O      -4.785356     -4.184831      1.972529
  C      -3.782552     -2.730244      0.347998
  C      -3.998479     -1.286743      0.748824
  C      -5.303314     -0.763528      0.814523
  C      -5.491173      0.490203      1.388987
  N      -4.479894      1.206472      1.885452
  C      -3.196755      0.744149      1.773732
  C      -2.928377     -0.513659      1.188635
  C      -2.892264     -3.448690      3.949543
  C      -4.852913     -4.819794     12.552985
  C      -4.968088     -5.285454     11.117504
  O      -4.146477     -6.048317     10.608695
  N      -6.052428     -4.781247     10.434542
  C      -6.367830     -4.983467      9.075181
  C      -6.023914     -6.160906      8.387881
  C      -6.365204     -6.299510      7.045221
  C      -7.021002     -5.266971      6.387785
  F      -7.349842     -5.455854      5.085765
  C      -7.368397     -4.076110      7.038177
  C      -7.934313     -2.859439      6.389835
  O      -8.508076     -2.021694      7.088661
  C      -7.719038     -2.623592      4.901719
  C      -7.387497     -1.181791      4.604162
  C      -8.338647     -0.276811      4.119026
  C      -7.906926      1.021337      3.845005
  N      -6.659233      1.459849      4.021441
  C      -5.729137      0.605579      4.528298
  C      -6.085349     -0.740637      4.816917
  C      -7.048483     -3.972424      8.400121
  H     -10.822381      1.337517      5.710438
  H     -10.369054     -0.202902      6.500742
  H     -11.499068      0.939583      7.299206
  H      -8.402217     -0.116378      7.308000
  H      -6.275661     -0.693791      7.917840
  H      -4.086195     -0.060638      8.933440
  H      -5.548949      6.373973      9.071742
  H      -7.111768      5.538571      8.925471
  H      -7.820126      4.963003      6.686384
  H      -7.227893      3.912806      4.485224
  H      -3.596266      5.099587      7.617757
  H      -7.739267      3.285971      8.601632
  H      -2.105201     -2.941137      8.827310
  H      -3.861039     -2.593424      8.931952
  H      -3.294329     -4.271313      8.840713
  H      -1.230574     -3.329689      6.845815
  H       0.282494     -3.196055      5.171903
  H       0.793911     -3.291287      2.733095
  H      -2.829629     -2.849994     -0.180569
  H      -4.606005     -3.092824     -0.279018
  H      -6.158405     -1.340131      0.463702
  H      -6.486949      0.920219      1.495491
  H      -1.909955     -0.897688      1.148593
  H      -3.928106     -3.503598      4.272255
  H      -4.789400     -5.701906     13.204017
  H      -3.911929     -4.263010     12.665115
  H      -5.685629     -4.186087     12.883870
  H      -6.605065     -4.075790     10.913513
  H      -5.492535     -6.955470      8.905207
  H      -6.126194     -7.211665      6.498225
  H      -8.648707     -2.926323      4.389788
  H      -6.923218     -3.277966      4.527147
  H      -9.372880     -0.573532      3.942420
  H      -8.615439      1.756616      3.445226
  H      -5.344792     -1.457265      5.168139
  H      -7.306647     -3.040841      8.907672
  N      -4.099835      4.012187      2.304244
  H      -4.736574      4.478620      1.653957
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350852652607
  N      -3.013534      3.869070      5.123947
  Mo     -3.775878      2.761169      3.485112
  N      -4.459629      1.098593      4.684875
  C      -3.527465      0.199005      5.358736
  C      -2.331378      0.922411      5.955938
  N      -1.575327      1.629988      4.933091
  C      -0.843544      2.811337      5.364274
  C      -1.804612      3.860635      5.913643
  C      -0.818372      0.784178      4.018747
  C      -0.976334      1.346632      2.601250
  N      -2.369472      1.625196      2.370101
  H      -1.301419      4.845467      5.911578
  H      -2.043836      3.637232      6.970453
  H      -0.330387      3.214238      4.478657
  H      -0.064186      2.580422      6.120379
  H      -0.565019      0.641878      1.860025
  H      -0.403336      2.282750      2.498852
  H      -1.238005     -0.231166      4.043922
  H       0.248542      0.709754      4.310675
  H      -4.032876     -0.320240      6.189772
  H      -3.181840     -0.599957      4.671197
  H      -2.695191      1.653907      6.689910
  H      -1.702893      0.190194      6.508346
  C     -10.606604      0.858906      6.675254
  C      -9.482909      1.618974      7.349236
  O      -9.590671      2.816263      7.627795
  N      -8.369962      0.859058      7.617519
  C      -7.165954      1.256670      8.213872
  C      -6.131782      0.306712      8.306292
  C      -4.906864      0.649698      8.869630
  C      -4.707803      1.940376      9.344971
  F      -3.478060      2.259896      9.824890
  C      -5.709300      2.914019      9.264591
  C      -5.472865      4.330631      9.695429
  O      -4.838866      4.608937     10.702034
  C      -6.025298      5.425994      8.766521
  C      -5.740034      5.080934      7.326937
  C      -6.775830      4.804682      6.419921
  C      -6.458432      4.216626      5.197158
  N      -5.203313      3.925056      4.864063
  C      -4.173530      4.281767      5.682535
  C      -4.416160      4.873334      6.939143
  C      -6.939873      2.552421      8.696683
  C      -3.096927     -3.262598      8.482687
  C      -3.254235     -3.221226      6.978291
  O      -4.355425     -3.139034      6.434772
  N      -2.070227     -3.306505      6.279765
  C      -1.858290     -3.343693      4.890122
  C      -0.526277     -3.272165      4.444187
  C      -0.231232     -3.310284      3.087349
  C      -1.271466     -3.396467      2.170426
  F      -0.936747     -3.446039      0.851262
  C      -2.609918     -3.461939      2.569373
  C      -3.789749     -3.550466      1.634920
  O      -4.779726     -4.184230      1.969826
  C      -3.780587     -2.726660      0.345998
  C      -3.997801     -1.283275      0.746243
  C      -5.303037     -0.760938      0.811965
  C      -5.491703      0.493013      1.385590
  N      -4.480858      1.210668      1.881000
  C      -3.197390      0.749398      1.768872
  C      -2.928243     -0.508941      1.185152
  C      -2.887467     -3.450156      3.946864
  C      -4.868594     -4.800004     12.564828
  C      -4.978455     -5.271175     11.130683
  O      -4.158468     -6.040557     10.629116
  N      -6.057272     -4.764811     10.440466
  C      -6.369637     -4.972698      9.081441
  C      -6.021932     -6.151600      8.398252
  C      -6.360921     -6.294948      7.055519
  C      -7.017738     -5.265961      6.393613
  F      -7.344772     -5.460102      5.091841
  C      -7.368659     -4.073748      7.039624
  C      -7.936329     -2.860221      6.386925
  O      -8.514212     -2.022518      7.082493
  C      -7.717495     -2.626414      4.898993
  C      -7.385347     -1.184672      4.601444
  C      -8.337121     -0.278990      4.118738
  C      -7.905795      1.019302      3.845056
  N      -6.657849      1.457566      4.020036
  C      -5.726985      0.602825      4.524809
  C      -6.082715     -0.743976      4.812358
  C      -7.051420     -3.965329      8.401891
  H     -10.820608      1.338398      5.710133
  H     -10.378789     -0.200728      6.508112
  H     -11.508288      0.949307      7.296599
  H      -8.408841     -0.116926      7.305252
  H      -6.282574     -0.698491      7.909757
  H      -4.089863     -0.070698      8.921825
  H      -5.546123      6.363935      9.079532
  H      -7.109585      5.529354      8.932359
  H      -7.819288      4.955628      6.694148
  H      -7.228818      3.909042      4.490869
  H      -3.594600      5.091879      7.622131
  H      -7.741125      3.279994      8.611766
  H      -2.094631     -2.974779      8.826796
  H      -3.844275     -2.597641      8.932111
  H      -3.306177     -4.284731      8.835383
  H      -1.225107     -3.342796      6.842835
  H       0.286619     -3.189841      5.169194
  H       0.797899     -3.275123      2.729917
  H      -2.828114     -2.845062     -0.183735
  H      -4.604289     -3.090451     -0.280081
  H      -6.157745     -1.338344      0.461528
  H      -6.487807      0.922372      1.491577
  H      -1.909421     -0.891790      1.144694
  H      -3.923030     -3.509669      4.269588
  H      -4.830129     -5.679533     13.221388
  H      -3.918066     -4.261377     12.683901
  H      -5.692392     -4.148504     12.883244
  H      -6.607895     -4.053735     10.913431
  H      -5.489455     -6.943322      8.918689
  H      -6.119264     -7.208321      6.511729
  H      -8.646124     -2.929279      4.385288
  H      -6.921114     -3.281169      4.526536
  H      -9.371725     -0.575583      3.943982
  H      -8.614868      1.754945      3.446911
  H      -5.341668     -1.460914      5.161906
  H      -7.313284     -3.033041      8.906308
  N      -4.103651      4.016861      2.307166
  H      -4.739550      4.485232      1.657461
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350855186219
  N      -3.014292      3.868310      5.123476
  Mo     -3.776569      2.761031      3.484070
  N      -4.459125      1.097260      4.683302
  C      -3.526572      0.197647      5.356654
  C      -2.330605      0.921364      5.953619
  N      -1.575536      1.629994      4.930752
  C      -0.843761      2.811065      5.362805
  C      -1.804939      3.860232      5.912506
  C      -0.818378      0.785015      4.015724
  C      -0.976409      1.348849      2.598791
  N      -2.369698      1.627040      2.367793
  H      -1.301955      4.845169      5.910192
  H      -2.043523      3.636907      6.969479
  H      -0.330261      3.214294      4.477546
  H      -0.064695      2.579570      6.119013
  H      -0.564642      0.645187      1.856785
  H      -0.403939      2.285395      2.497479
  H      -1.237832     -0.230396      4.040013
  H       0.248521      0.710504      4.307710
  H      -4.031766     -0.321552      6.187909
  H      -3.181126     -0.601335      4.669049
  H      -2.694436      1.652327      6.688130
  H      -1.701345      0.189201      6.505233
  C     -10.609151      0.860336      6.678910
  C      -9.484759      1.619550      7.352810
  O      -9.592518      2.816168      7.634129
  N      -8.371543      0.859241      7.618809
  C      -7.166991      1.256047      8.214610
  C      -6.132943      0.305810      8.304846
  C      -4.907123      0.647938      8.866705
  C      -4.707089      1.938180      9.342814
  F      -3.476526      2.257237      9.820860
  C      -5.708557      2.912039      9.264892
  C      -5.470918      4.328632      9.695753
  O      -4.836243      4.606505     10.701966
  C      -6.024676      5.424010      8.767669
  C      -5.739968      5.079176      7.327822
  C      -6.776138      4.802329      6.421366
  C      -6.459250      4.214562      5.198439
  N      -5.204111      3.923441      4.864655
  C      -4.174148      4.280387      5.682693
  C      -4.416258      4.872207      6.939323
  C      -6.940100      2.551201      8.698555
  C      -3.094529     -3.267772      8.480625
  C      -3.251799     -3.223313      6.976283
  O      -4.353184     -3.141566      6.433114
  N      -2.067815     -3.307337      6.277543
  C      -1.855549     -3.342424      4.887899
  C      -0.523439     -3.268876      4.442373
  C      -0.227984     -3.305580      3.085653
  C      -1.267816     -3.392469      2.168322
  F      -0.932720     -3.440769      0.849239
  C      -2.606283     -3.459898      2.566726
  C      -3.785800     -3.549740      1.632133
  O      -4.774846     -4.185278      1.966425
  C      -3.777457     -2.725679      0.343404
  C      -3.996052     -1.282605      0.744146
  C      -5.301802     -0.761476      0.810396
  C      -5.491460      0.492178      1.384277
  N      -4.481114      1.210763      1.879419
  C      -3.197273      0.750651      1.766832
  C      -2.927105     -0.507446      1.183033
  C      -2.884330     -3.449363      3.944319
  C      -4.876703     -4.799580     12.571516
  C      -4.983557     -5.268632     11.136475
  O      -4.164033     -6.039681     10.636628
  N      -6.060315     -4.760849     10.443998
  C      -6.371153     -4.969470      9.084786
  C      -6.021993     -6.148407      8.402277
  C      -6.359640     -6.292499      7.059295
  C      -7.016838     -5.264347      6.396538
  F      -7.342686     -5.458838      5.094513
  C      -7.369225     -4.072113      7.041785
  C      -7.937640     -2.859678      6.388076
  O      -8.515927     -2.021461      7.082645
  C      -7.718235     -2.626822      4.900000
  C      -7.385284     -1.185396      4.601839
  C      -8.337223     -0.279409      4.120160
  C      -7.905661      1.018680      3.845542
  N      -6.657431      1.456386      4.019213
  C      -5.726414      0.601458      4.523581
  C      -6.082181     -0.745349      4.811349
  C      -7.053043     -3.962816      8.404243
  H     -10.824140      1.340973      5.714590
  H     -10.381126     -0.199043      6.510209
  H     -11.510383      0.949619      7.301030
  H      -8.410480     -0.116242      7.305111
  H      -6.284501     -0.699001      7.907627
  H      -4.090152     -0.072628      8.917239
  H      -5.546398      6.362482      9.080362
  H      -7.109034      5.525975      8.933950
  H      -7.819525      4.952832      6.696138
  H      -7.229844      3.907178      4.492277
  H      -3.594399      5.091120      7.621833
  H      -7.741200      3.279178      8.615601
  H      -2.090489     -2.987237      8.825597
  H      -3.837583     -2.598448      8.930783
  H      -3.310468     -4.288883      8.832100
  H      -1.222635     -3.343726      6.840502
  H       0.289126     -3.186129      5.167702
  H       0.801252     -3.268852      2.728666
  H      -2.824890     -2.842670     -0.186453
  H      -4.600906     -3.089875     -0.282776
  H      -6.156082     -1.339593      0.460082
  H      -6.487944      0.920661      1.490457
  H      -1.907969     -0.889397      1.142287
  H      -3.919947     -3.509871      4.266687
  H      -4.867543     -5.679681     13.228627
  H      -3.914055     -4.285623     12.700316
  H      -5.687394     -4.127948     12.881535
  H      -6.610757     -4.048746     10.915585
  H      -5.489146     -6.939450      8.923326
  H      -6.116819     -7.205752      6.515803
  H      -8.647143     -2.929444      4.386597
  H      -6.922431     -3.282273      4.527489
  H      -9.372087     -0.575718      3.946445
  H      -8.614757      1.754541      3.447826
  H      -5.341110     -1.462544      5.160349
  H      -7.316457     -3.030659      8.908132
  N      -4.105840      4.017184      2.307132
  H      -4.742193      4.485611      1.657938
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350856489464
  N      -3.014774      3.867423      5.123732
  Mo     -3.776915      2.760875      3.483665
  N      -4.458771      1.096035      4.682360
  C      -3.525914      0.196194      5.355102
  C      -2.330238      0.920066      5.952406
  N      -1.575575      1.629548      4.929878
  C      -0.843960      2.810415      5.362744
  C      -1.805365      3.859248      5.912680
  C      -0.818227      0.785327      4.014277
  C      -0.976261      1.350259      2.597787
  N      -2.369561      1.628281      2.366672
  H      -1.302488      4.844254      5.910697
  H      -2.043879      3.635659      6.969621
  H      -0.330219      3.214074      4.477824
  H      -0.065127      2.578472      6.119021
  H      -0.564056      0.647490      1.855185
  H      -0.404130      2.287103      2.497451
  H      -1.237351     -0.230229      4.037923
  H       0.248701      0.710875      4.306176
  H      -4.031143     -0.323242      6.186183
  H      -3.180515     -0.602374      4.667140
  H      -2.694463      1.650509      6.687233
  H      -1.700623      0.187966      6.503711
  C     -10.610458      0.860114      6.682248
  C      -9.486568      1.618775      7.357595
  O      -9.594669      2.815012      7.640465
  N      -8.372614      0.858887      7.621461
  C      -7.167617      1.255738      8.216409
  C      -6.133194      0.305804      8.304600
  C      -4.906623      0.647876      8.864779
  C      -4.706218      1.938001      9.341110
  F      -3.474948      2.257369      9.817137
  C      -5.708124      2.911542      9.265391
  C      -5.469884      4.328234      9.696146
  O      -4.833312      4.605768     10.701211
  C      -6.024506      5.423314      8.768465
  C      -5.740109      5.078094      7.328517
  C      -6.776441      4.800838      6.422323
  C      -6.459785      4.213330      5.199338
  N      -5.204587      3.922556      4.865099
  C      -4.174584      4.279288      5.683087
  C      -4.416487      4.871508      6.939668
  C      -6.940527      2.550600      8.700949
  C      -3.094066     -3.267817      8.478956
  C      -3.250916     -3.224975      6.974635
  O      -4.352222     -3.144135      6.431176
  N      -2.066654     -3.308129      6.276188
  C      -1.853834     -3.342408      4.886645
  C      -0.521627     -3.267650      4.441491
  C      -0.225941     -3.303557      3.084870
  C      -1.265514     -3.390737      2.167198
  F      -0.929959     -3.438139      0.848170
  C      -2.604005     -3.459201      2.565143
  C      -3.783399     -3.549272      1.630489
  O      -4.772670     -4.184334      1.965025
  C      -3.775053     -2.725132      0.341818
  C      -3.994509     -1.282216      0.743334
  C      -5.300588     -0.761871      0.809825
  C      -5.490974      0.491577      1.383809
  N      -4.480998      1.210851      1.878770
  C      -3.196956      0.751450      1.766038
  C      -2.925959     -0.506532      1.182304
  C      -2.882251     -3.449668      3.942831
  C      -4.879495     -4.797486     12.573563
  C      -4.985395     -5.266153     11.138357
  O      -4.166360     -6.038339     10.639412
  N      -6.061360     -4.757882     10.444980
  C      -6.372359     -4.967621      9.085977
  C      -6.023791     -6.147319      8.404471
  C      -6.361487     -6.292555      7.061627
  C      -7.018324     -5.264736      6.398030
  F      -7.344908     -5.460307      5.096392
  C      -7.370167     -4.071675      7.042235
  C      -7.938850     -2.859950      6.387659
  O      -8.518291     -2.021734      7.081218
  C      -7.718811     -2.627395      4.899503
  C      -7.385220     -1.186132      4.601313
  C      -8.337256     -0.279880      4.120516
  C      -7.905426      1.018135      3.845551
  N      -6.657008      1.455349      4.018586
  C      -5.725980      0.600220      4.522714
  C      -6.081830     -0.746642      4.810192
  C      -7.053921     -3.961311      8.404613
  H     -10.823332      1.340518      5.717291
  H     -10.382840     -0.199458      6.514358
  H     -11.512827      0.950427      7.302480
  H      -8.411278     -0.116344      7.306988
  H      -6.284958     -0.698891      7.907128
  H      -4.089371     -0.072453      8.913945
  H      -5.547293      6.362519      9.080444
  H      -7.108956      5.523956      8.934987
  H      -7.819784      4.950990      6.697483
  H      -7.230398      3.906263      4.493067
  H      -3.594452      5.090615      7.621893
  H      -7.741789      3.278541      8.619722
  H      -2.089638     -2.989002      8.824229
  H      -3.836094     -2.596532      8.927967
  H      -3.311846     -4.287963      8.832045
  H      -1.221522     -3.342612      6.839342
  H       0.290731     -3.184534      5.166999
  H       0.803376     -3.265836      2.728207
  H      -2.822326     -2.841085     -0.187913
  H      -4.598281     -3.089108     -0.284748
  H      -6.154572     -1.340468      0.459553
  H      -6.487700      0.919428      1.490174
  H      -1.906651     -0.887995      1.141580
  H      -3.917896     -3.510911      4.264855
  H      -4.885790     -5.677339     13.231171
  H      -3.910865     -4.296356     12.706996
  H      -5.683253     -4.115469     12.878977
  H      -6.611375     -4.044972     10.915858
  H      -5.491223     -6.938099      8.926183
  H      -6.119310     -7.206335      6.518740
  H      -8.648002     -2.929530      4.386313
  H      -6.923502     -3.283238      4.526714
  H      -9.372247     -0.575952      3.947198
  H      -8.614392      1.754239      3.448111
  H      -5.340836     -1.464184      5.158624
  H      -7.317047     -3.028605      8.907658
  N      -4.106372      4.017310      2.307213
  H      -4.742532      4.486079      1.658055
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350856698217
  N      -3.015083      3.866732      5.124026
  Mo     -3.777423      2.760766      3.483573
  N      -4.458394      1.095114      4.682072
  C      -3.525232      0.195087      5.354261
  C      -2.329639      0.919108      5.951640
  N      -1.575405      1.629265      4.929269
  C      -0.843965      2.810072      5.362583
  C      -1.805553      3.858543      5.912791
  C      -0.818079      0.785727      4.013025
  C      -0.976423      1.351541      2.596951
  N      -2.369776      1.629250      2.365927
  H      -1.302864      4.843653      5.910934
  H      -2.043935      3.634741      6.969704
  H      -0.330195      3.214130      4.477870
  H      -0.065185      2.577898      6.118834
  H      -0.563849      0.649557      1.853800
  H      -0.404691      2.288711      2.497365
  H      -1.236876     -0.229963      4.036226
  H       0.248968      0.711338      4.304533
  H      -4.030359     -0.324572      6.185250
  H      -3.179934     -0.603135      4.665882
  H      -2.694083      1.649143      6.686770
  H      -1.699699      0.187090      6.502690
  C     -10.610600      0.861372      6.682404
  C      -9.486484      1.619126      7.358315
  O      -9.594447      2.815021      7.642842
  N      -8.372525      0.858971      7.621087
  C      -7.167561      1.255164      8.216622
  C      -6.133357      0.304978      8.304639
  C      -4.906724      0.646665      8.864880
  C      -4.706048      1.936716      9.341380
  F      -3.474642      2.255775      9.817316
  C      -5.707747      2.910464      9.265918
  C      -5.468941      4.327063      9.696745
  O      -4.831672      4.604098     10.701547
  C      -6.023994      5.422199      8.769654
  C      -5.740039      5.076980      7.329564
  C      -6.776580      4.799643      6.423594
  C      -6.460158      4.212411      5.200466
  N      -5.204986      3.921929      4.865759
  C      -4.174805      4.278396      5.683632
  C      -4.416504      4.870657      6.940322
  C      -6.940244      2.549857      8.701440
  C      -3.095875     -3.265787      8.477717
  C      -3.252169     -3.224805      6.973444
  O      -4.353421     -3.146058      6.429547
  N      -2.067596     -3.307338      6.275420
  C      -1.854241     -3.342304      4.885984
  C      -0.521859     -3.268240      4.441229
  C      -0.225942     -3.304245      3.084674
  C      -1.265357     -3.390988      2.166722
  F      -0.929404     -3.438184      0.847748
  C      -2.603936     -3.459029      2.564270
  C      -3.783106     -3.548374      1.629297
  O      -4.772851     -4.182823      1.963655
  C      -3.773930     -2.724382      0.340545
  C      -3.993842     -1.281547      0.742498
  C      -5.300132     -0.761854      0.809488
  C      -5.490993      0.491278      1.383991
  N      -4.481200      1.210910      1.878840
  C      -3.197030      0.752118      1.765567
  C      -2.925530     -0.505541      1.181410
  C      -2.882399     -3.449277      3.941931
  C      -4.881390     -4.795543     12.575354
  C      -4.985979     -5.264187     11.140045
  O      -4.165905     -6.035596     10.641580
  N      -6.061767     -4.756568     10.445946
  C      -6.372133     -4.966774      9.086869
  C      -6.022883     -6.146457      8.405783
  C      -6.359919     -6.292204      7.062819
  C      -7.016873     -5.264775      6.398738
  F      -7.342701     -5.460566      5.096989
  C      -7.369497     -4.071717      7.042563
  C      -7.938818     -2.860621      6.387501
  O      -8.519265     -2.022638      7.080478
  C      -7.718499     -2.628214      4.899315
  C      -7.384831     -1.187007      4.600977
  C      -8.336926     -0.280793      4.120272
  C      -7.905007      1.017248      3.845330
  N      -6.656582      1.454373      4.018423
  C      -5.725536      0.599217      4.522494
  C      -6.081400     -0.747638      4.809811
  C      -7.053834     -3.960879      8.405013
  H     -10.823212      1.342721      5.717816
  H     -10.383525     -0.198202      6.513855
  H     -11.513082      0.951786      7.302522
  H      -8.411613     -0.116226      7.306539
  H      -6.285180     -0.699573      7.906870
  H      -4.089574     -0.073776      8.913947
  H      -5.547261      6.361746      9.081324
  H      -7.108462      5.522241      8.936550
  H      -7.819861      4.949512      6.699201
  H      -7.230886      3.905424      4.494274
  H      -3.594287      5.089745      7.622336
  H      -7.741321      3.278041      8.620400
  H      -2.091607     -2.986545      8.823213
  H      -3.838205     -2.594115      8.925718
  H      -3.313502     -4.285453      8.832280
  H      -1.222621     -3.340000      6.838908
  H       0.290385     -3.185379      5.166894
  H       0.803454     -3.266823      2.728239
  H      -2.820884     -2.840019     -0.188631
  H      -4.596827     -3.088070     -0.286623
  H      -6.153937     -1.340808      0.459415
  H      -6.487893      0.918532      1.491071
  H      -1.906112     -0.886663      1.140455
  H      -3.918159     -3.509939      4.263696
  H      -4.893186     -5.675336     13.233020
  H      -3.911097     -4.298396     12.711003
  H      -5.683310     -4.110414     12.878725
  H      -6.612441     -4.043940     10.916482
  H      -5.490254     -6.936915      8.927965
  H      -6.117172     -7.205936      6.520145
  H      -8.647777     -2.930321      4.386266
  H      -6.923232     -3.284103      4.526526
  H      -9.371913     -0.576821      3.946878
  H      -8.613892      1.753440      3.447924
  H      -5.340429     -1.465297      5.158028
  H      -7.317426     -3.028102      8.907651
  N      -4.107178      4.017305      2.307428
  H      -4.743119      4.486384      1.658285
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350859531464
  N      -3.015196      3.865697      5.124739
  Mo     -3.777585      2.760362      3.483865
  N      -4.458478      1.094395      4.682269
  C      -3.525519      0.194043      5.354322
  C      -2.329903      0.917824      5.951979
  N      -1.575586      1.628204      4.929868
  C      -0.844156      2.808852      5.363611
  C      -1.805820      3.857281      5.913745
  C      -0.818339      0.784948      4.013320
  C      -0.976395      1.351509      2.597515
  N      -2.369663      1.629271      2.366142
  H      -1.303092      4.842378      5.912071
  H      -2.044492      3.633379      6.970571
  H      -0.330067      3.213077      4.479164
  H      -0.065646      2.576416      6.120058
  H      -0.563478      0.650047      1.854042
  H      -0.404737      2.288806      2.498692
  H      -1.237280     -0.230718      4.036093
  H       0.248704      0.710240      4.304769
  H      -4.030806     -0.325753      6.185111
  H      -3.180322     -0.603963      4.665667
  H      -2.694459      1.647683      6.687240
  H      -1.700033      0.185714      6.502983
  C     -10.610600      0.860379      6.682479
  C      -9.487060      1.618229      7.359165
  O      -9.595688      2.813959      7.644242
  N      -8.372488      0.858704      7.621087
  C      -7.167640      1.255140      8.216720
  C      -6.133143      0.305250      8.304514
  C      -4.906609      0.647231      8.864802
  C      -4.706307      1.937272      9.341508
  F      -3.474932      2.256535      9.817446
  C      -5.708260      2.910771      9.266150
  C      -5.469540      4.327355      9.696901
  O      -4.832115      4.604335     10.701670
  C      -6.024295      5.422440      8.769727
  C      -5.740223      5.076988      7.329712
  C      -6.776694      4.799939      6.423576
  C      -6.460189      4.212544      5.200540
  N      -5.205079      3.921654      4.866066
  C      -4.174899      4.277742      5.684105
  C      -4.416681      4.870170      6.940735
  C      -6.940669      2.549853      8.701633
  C      -3.094867     -3.265452      8.476551
  C      -3.251117     -3.225318      6.972319
  O      -4.352503     -3.148511      6.428356
  N      -2.066458     -3.306454      6.274258
  C      -1.853220     -3.341850      4.884802
  C      -0.520888     -3.268053      4.439870
  C      -0.225230     -3.304192      3.083250
  C      -1.264837     -3.390890      2.165501
  F      -0.928970     -3.438282      0.846493
  C      -2.603375     -3.458779      2.563270
  C      -3.782660     -3.547970      1.628407
  O      -4.772738     -4.181682      1.963251
  C      -3.773451     -2.724061      0.339674
  C      -3.993428     -1.281333      0.742089
  C      -5.299787     -0.761901      0.809404
  C      -5.490809      0.491029      1.384273
  N      -4.481042      1.210703      1.879176
  C      -3.196850      0.752094      1.765713
  C      -2.925159     -0.505349      1.181182
  C      -2.881521     -3.448817      3.940917
  C      -4.881198     -4.794099     12.575614
  C      -4.985751     -5.262628     11.140231
  O      -4.166250     -6.034830     10.642082
  N      -6.061384     -4.754761     10.446107
  C      -6.372315     -4.965585      9.087266
  C      -6.023656     -6.145669      8.406639
  C      -6.361049     -6.291943      7.063813
  C      -7.017776     -5.264564      6.399418
  F      -7.343726     -5.460739      5.097764
  C      -7.370016     -4.071201      7.042885
  C      -7.939522     -2.860377      6.387480
  O      -8.520194     -2.022352      7.080209
  C      -7.719198     -2.628279      4.899248
  C      -7.385329     -1.187138      4.600858
  C      -8.337261     -0.280756      4.120110
  C      -7.905047      1.017211      3.845315
  N      -6.656549      1.454105      4.018582
  C      -5.725689      0.598746      4.522623
  C      -6.081861     -0.748014      4.809858
  C      -7.053971     -3.959810      8.405170
  H     -10.823791      1.342935      5.718595
  H     -10.382923     -0.198831      6.512626
  H     -11.513082      0.949517      7.302816
  H      -8.411355     -0.116512      7.306617
  H      -6.284598     -0.699284      7.906544
  H      -4.089195     -0.072915      8.913694
  H      -5.547550      6.362017      9.081283
  H      -7.108769      5.522668      8.936497
  H      -7.819957      4.950151      6.699064
  H      -7.230878      3.905706      4.494238
  H      -3.594504      5.088973      7.622885
  H      -7.741989      3.277762      8.620764
  H      -2.090731     -2.985784      8.822046
  H      -3.837398     -2.593881      8.924327
  H      -3.312230     -4.284972      8.831744
  H      -1.221427     -3.337559      6.837763
  H       0.291512     -3.185293      5.165364
  H       0.804100     -3.266953      2.726577
  H      -2.820366     -2.839608     -0.189428
  H      -4.596299     -3.087588     -0.287600
  H      -6.153546     -1.340912      0.459293
  H      -6.487752      0.918072      1.491729
  H      -1.905715     -0.886417      1.140154
  H      -3.917226     -3.509546      4.262890
  H      -4.898032     -5.673780     13.233388
  H      -3.908940     -4.301277     12.712629
  H      -5.680627     -4.105505     12.877766
  H      -6.611698     -4.041764     10.916499
  H      -5.491178     -6.936062      8.929102
  H      -6.118673     -7.205986      6.521474
  H      -8.648570     -2.930223      4.386273
  H      -6.923937     -3.284298      4.526629
  H      -9.372292     -0.576541      3.946613
  H      -8.613735      1.753552      3.447849
  H      -5.341044     -1.465862      5.158062
  H      -7.317128     -3.026710      8.907437
  N      -4.106969      4.016971      2.307777
  H      -4.742285      4.486483      1.658349
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655465-mwml/orca E -7414.350858274504
  N      -3.015210      3.864832      5.125628
  Mo     -3.777674      2.760223      3.484288
  N      -4.458455      1.093901      4.682481
  C      -3.525628      0.193318      5.354372
  C      -2.329928      0.916812      5.952208
  N      -1.575562      1.627417      4.930316
  C      -0.844183      2.807948      5.364437
  C      -1.805916      3.856228      5.914756
  C      -0.818412      0.784468      4.013440
  C      -0.976356      1.351680      2.597893
  N      -2.369588      1.629471      2.366397
  H      -1.303232      4.841346      5.913341
  H      -2.044724      3.632040      6.971484
  H      -0.329959      3.212430      4.480195
  H      -0.065794      2.575314      6.120956
  H      -0.563256      0.650650      1.854104
  H      -0.404772      2.289085      2.499659
  H      -1.237486     -0.231159      4.035805
  H       0.248640      0.709497      4.304811
  H      -4.030917     -0.326744      6.184985
  H      -3.180480     -0.604483      4.665436
  H      -2.694464      1.646495      6.687660
  H      -1.700101      0.184545      6.503045
  C     -10.611060      0.860630      6.681617
  C      -9.487654      1.618142      7.358873
  O      -9.596504      2.813652      7.644801
  N      -8.372996      0.858564      7.620342
  C      -7.168279      1.254621      8.216465
  C      -6.133912      0.304580      8.304391
  C      -4.907570      0.646328      8.865269
  C      -4.707279      1.936229      9.342352
  F      -3.476028      2.255118      9.818882
  C      -5.709052      2.909905      9.266727
  C      -5.470222      4.326361      9.697628
  O      -4.833025      4.603205     10.702611
  C      -6.024535      5.421646      8.770429
  C      -5.740317      5.076356      7.330416
  C      -6.776723      4.799829      6.424055
  C      -6.460130      4.212528      5.200952
  N      -5.205077      3.921358      4.866662
  C      -4.174892      4.277017      5.684923
  C      -4.416766      4.869160      6.941652
  C      -6.941282      2.549217      8.701685
  C      -3.094086     -3.265184      8.475770
  C      -3.250552     -3.225543      6.971555
  O      -4.352050     -3.149339      6.427719
  N      -2.065978     -3.306350      6.273327
  C      -1.853035     -3.342281      4.883837
  C      -0.520736     -3.269492      4.438674
  C      -0.225326     -3.305983      3.081983
  C      -1.265149     -3.392034      2.164442
  F      -0.929448     -3.439892      0.845406
  C      -2.603695     -3.458965      2.562477
  C      -3.783178     -3.547339      1.627755
  O      -4.773649     -4.180391      1.962721
  C      -3.773566     -2.723417      0.339057
  C      -3.993400     -1.280747      0.741687
  C      -5.299732     -0.761281      0.809095
  C      -5.490735      0.491487      1.384328
  N      -4.480922      1.210958      1.879447
  C      -3.196748      0.752355      1.765843
  C      -2.925087     -0.504938      1.180992
  C      -2.881583     -3.448660      3.940109
  C      -4.880788     -4.790889     12.576005
  C      -4.984863     -5.259723     11.140649
  O      -4.165041     -6.031779     10.642818
  N      -6.060483     -4.752251     10.446236
  C      -6.371446     -4.963834      9.087532
  C      -6.022289     -6.144031      8.407375
  C      -6.359772     -6.291026      7.064652
  C      -7.016979     -5.264212      6.399843
  F      -7.342850     -5.461159      5.098278
  C      -7.369748     -4.070789      7.042859
  C      -7.939895     -2.860470      6.386985
  O      -8.521227     -2.022673      7.079461
  C      -7.719439     -2.628600      4.898759
  C      -7.385523     -1.187430      4.600440
  C      -8.337317     -0.280895      4.119626
  C      -7.904972      1.017073      3.845193
  N      -6.656471      1.453909      4.018750
  C      -5.725707      0.598390      4.522676
  C      -6.082070     -0.748383      4.809682
  C      -7.053671     -3.958673      8.405068
  H     -10.823654      1.343280      5.717644
  H     -10.383721     -0.198670      6.511871
  H     -11.513790      0.950148      7.301553
  H      -8.411991     -0.116567      7.305621
  H      -6.285287     -0.699823      7.906079
  H      -4.090241     -0.073908      8.914257
  H      -5.547507      6.361014      9.082215
  H      -7.108995      5.522328      8.937022
  H      -7.819973      4.950393      6.699388
  H      -7.230806      3.905936      4.494521
  H      -3.594644      5.087601      7.623988
  H      -7.742556      3.277170      8.620699
  H      -2.089918     -2.985330      8.821012
  H      -3.836544     -2.593560      8.923573
  H      -3.311466     -4.284603      8.831257
  H      -1.220875     -3.337112      6.836741
  H       0.291863     -3.187303      5.164011
  H       0.803949     -3.269577      2.725070
  H      -2.820405     -2.839130     -0.189857
  H      -4.596353     -3.086782     -0.288393
  H      -6.153497     -1.340161      0.458789
  H      -6.487649      0.918556      1.491928
  H      -1.905663     -0.886067      1.139941
  H      -3.917271     -3.508751      4.262289
  H      -4.899926     -5.670362     13.234026
  H      -3.907788     -4.299803     12.713838
  H      -5.679281     -4.100825     12.877274
  H      -6.610979     -4.039197     10.916319
  H      -5.489404     -6.933947      8.930148
  H      -6.116985     -7.205216      6.522744
  H      -8.648731     -2.930485      4.385626
  H      -6.924020     -3.284594      4.526450
  H      -9.372370     -0.576529      3.946013
  H      -8.613572      1.753525      3.447767
  H      -5.341336     -1.466342      5.157856
  H      -7.317284     -3.025522      8.906998
  N      -4.106775      4.017062      2.308421
  H      -4.741474      4.487047      1.658740
