89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.715093591871
  N      -3.223872     -4.175988      2.666464
  C      -2.860986     -5.042929      1.559165
  C      -2.287535     -6.312079      2.176524
  N      -3.195349     -6.716869      3.277056
  C      -4.328271     -7.466777      2.688066
  C      -5.562097     -7.174438      3.526826
  N      -5.503653     -5.772451      3.861430
  Mo     -3.845537     -4.909292      4.354532
  N      -2.131010     -5.391764      5.053970
  C      -1.540286     -6.715874      5.051029
  C      -2.462304     -7.600051      4.210111
  H      -1.464403     -7.114168      6.070807
  H      -0.522479     -6.685475      4.641132
  H      -3.191099     -8.100209      4.855363
  H      -1.896879     -8.356357      3.655105
  H      -6.462974     -7.423680      2.960131
  H      -5.577514     -7.776407      4.451098
  H      -4.507655     -7.108096      1.671301
  H      -4.112350     -8.537899      2.647246
  H      -2.106820     -4.582588      0.917307
  H      -3.749263     -5.261808      0.948170
  H      -1.297762     -6.089599      2.583759
  H      -2.190408     -7.117668      1.442184
  C      -3.011501     -2.759887      2.426226
  C      -4.050676     -2.188932      1.412157
  C      -3.851318     -0.729078      1.174737
  S      -3.542790     -0.124701     -0.327812
  C      -3.915871      0.203453      2.286605
  O      -4.042813     -0.111310      3.458146
  C      -1.589634     -2.416507      2.013379
  C      -1.143219     -2.420004      0.694671
  C       0.162161     -2.066756      0.390223
  C       1.046950     -1.692551      1.386508
  C       0.587355     -1.681555      2.689787
  F       1.421878     -1.301431      3.687308
  C      -0.705747     -2.040883      3.018302
  C      -6.777278     -5.142187      4.226050
  C      -7.014034     -3.882733      3.355520
  C      -6.688624     -2.606330      4.082171
  S      -7.760463     -1.309384      3.993249
  C      -5.510549     -2.491344      4.796899
  O      -4.644210     -3.440221      4.793692
  C      -7.976107     -6.069063      4.167901
  C      -8.444236     -6.643894      5.343154
  C      -9.549572     -7.478934      5.333971
  C     -10.208632     -7.757389      4.149379
  C      -9.730101     -7.181893      2.986695
  F     -10.354164     -7.442775      1.814170
  C      -8.628575     -6.347420      2.969708
  C      -1.620260     -4.500865      6.061928
  C      -2.298583     -4.840981      7.438076
  C      -3.764358     -4.892789      7.224851
  S      -4.462894     -6.286352      6.543055
  C      -4.632638     -3.818938      7.574195
  O      -5.809148     -3.735289      7.223540
  C      -0.102004     -4.494978      6.117335
  C       0.593259     -4.416376      4.912565
  C       1.975396     -4.396183      4.886846
  C       2.698482     -4.444046      6.066934
  C       1.995834     -4.514878      7.253274
  F       2.676210     -4.558091      8.423155
  C       0.612587     -4.547576      7.304445
  H      -3.186647     -2.245920      3.378206
  H      -5.040560     -2.323849      1.856916
  H      -4.003672     -2.722935      0.464398
  H      -3.823869      1.261268      1.993998
  H      -1.808982     -2.662766     -0.117405
  H       0.489229     -2.071310     -0.637385
  H       2.061684     -1.401459      1.167900
  H      -1.022157     -2.003275      4.049075
  H      -6.704724     -4.815121      5.277734
  H      -6.404728     -3.961716      2.445165
  H      -8.060114     -3.831342      3.053527
  H      -5.282287     -1.574158      5.333363
  H      -7.946140     -6.429871      6.276639
  H      -9.904058     -7.911258      6.256280
  H     -11.074541     -8.398824      4.117275
  H      -8.305612     -5.929437      2.029205
  H      -1.949626     -3.473932      5.801382
  H      -1.921516     -5.805025      7.787084
  H      -2.045763     -4.059427      8.154129
  H      -4.179505     -3.023955      8.197166
  H       0.038290     -4.355697      3.987584
  H       2.497013     -4.335594      3.945005
  H       3.776092     -4.422312      6.077446
  H       0.139770     -4.606808      8.270209
  N      -2.471966     -3.290190      4.523970
  H      -1.452692     -3.354101      4.425616
  H      -2.716245     -2.312752      4.717925
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.794113941220
  N      -3.241847     -4.042904      2.741809
  C      -2.869623     -4.896952      1.626034
  C      -2.271973     -6.166260      2.204291
  N      -3.173627     -6.619184      3.285586
  C      -4.290784     -7.362576      2.654896
  C      -5.538153     -7.126586      3.487238
  N      -5.513601     -5.736511      3.883797
  Mo     -3.866486     -4.860085      4.443188
  N      -2.130295     -5.371252      5.164037
  C      -1.535060     -6.691742      5.094370
  C      -2.435763     -7.531292      4.194137
  H      -1.475787     -7.148357      6.092531
  H      -0.509133     -6.634395      4.704284
  H      -3.168475     -8.065368      4.807602
  H      -1.857033     -8.256960      3.609205
  H      -6.427128     -7.368736      2.897025
  H      -5.553933     -7.769385      4.385674
  H      -4.464337     -6.964095      1.650907
  H      -4.055059     -8.428904      2.572466
  H      -2.123551     -4.410465      0.991684
  H      -3.756040     -5.122542      1.011015
  H      -1.282991     -5.942555      2.615565
  H      -2.166184     -6.950050      1.445115
  C      -3.006880     -2.637002      2.374539
  C      -4.061386     -2.141050      1.333935
  C      -3.841682     -0.713039      0.950900
  S      -3.562828     -0.254444     -0.610718
  C      -3.858092      0.323872      1.975816
  O      -3.957469      0.119713      3.179377
  C      -1.580670     -2.367452      1.873752
  C      -1.234059     -2.532494      0.530399
  C       0.054436     -2.269568      0.082481
  C       1.034492     -1.826085      0.955775
  C       0.683310     -1.649865      2.281340
  F       1.615031     -1.203613      3.160093
  C      -0.592678     -1.911142      2.753279
  C      -6.811395     -5.143993      4.259690
  C      -7.069300     -3.848604      3.443704
  C      -6.786596     -2.590637      4.224438
  S      -7.887055     -1.315226      4.173116
  C      -5.616511     -2.474142      4.961032
  O      -4.718834     -3.405391      4.936274
  C      -7.989322     -6.093778      4.144161
  C      -8.458703     -6.733030      5.288962
  C      -9.547831     -7.593225      5.227482
  C     -10.188452     -7.832521      4.019952
  C      -9.708198     -7.192529      2.888918
  F     -10.314280     -7.414105      1.696526
  C      -8.623756     -6.332450      2.924030
  C      -1.601467     -4.566660      6.259871
  C      -2.292880     -5.015092      7.596417
  C      -3.762798     -5.029785      7.378075
  S      -4.443356     -6.363340      6.573129
  C      -4.621938     -3.976622      7.827995
  O      -5.803233     -3.840186      7.497667
  C      -0.084001     -4.565178      6.314529
  C       0.607739     -4.362060      5.117760
  C       1.990912     -4.319760      5.088700
  C       2.722715     -4.477226      6.258559
  C       2.024614     -4.675051      7.437419
  F       2.713320     -4.825325      8.595166
  C       0.639137     -4.726833      7.491624
  H      -3.156533     -2.029583      3.264199
  H      -5.042555     -2.213903      1.815651
  H      -4.050350     -2.763866      0.438237
  H      -3.754546      1.350766      1.581986
  H      -1.972673     -2.839549     -0.196875
  H       0.293918     -2.404012     -0.963931
  H       2.040496     -1.606592      0.625227
  H      -0.805042     -1.737073      3.794241
  H      -6.758078     -4.863945      5.326318
  H      -6.446786     -3.874557      2.537520
  H      -8.113792     -3.808111      3.130542
  H      -5.416393     -1.571761      5.535475
  H      -7.973949     -6.549633      6.239680
  H      -9.904480     -8.076503      6.127414
  H     -11.041936     -8.492687      3.947159
  H      -8.298415     -5.863142      2.004881
  H      -1.921505     -3.516901      6.103801
  H      -1.926775     -6.012050      7.860847
  H      -2.034083     -4.300659      8.381911
  H      -4.152225     -3.247210      8.520594
  H       0.048134     -4.214328      4.201920
  H       2.504857     -4.152974      4.151705
  H       3.803334     -4.442084      6.267457
  H       0.169538     -4.883805      8.451833
  N      -2.525581     -3.210103      4.710238
  H      -1.508317     -3.251387      4.616961
  H      -2.793177     -2.247557      4.950565
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.836360395449
  N      -3.259927     -3.992374      2.703957
  C      -2.880460     -4.883836      1.610810
  C      -2.269274     -6.132842      2.208364
  N      -3.164170     -6.581999      3.298418
  C      -4.279946     -7.342224      2.676349
  C      -5.532573     -7.111986      3.500060
  N      -5.535265     -5.712304      3.883130
  Mo     -3.881601     -4.803526      4.451947
  N      -2.115319     -5.339994      5.215576
  C      -1.537055     -6.669026      5.133532
  C      -2.426005     -7.489585      4.219874
  H      -1.495206     -7.141717      6.128347
  H      -0.503930     -6.616748      4.755125
  H      -3.166686     -8.020300      4.827813
  H      -1.845895     -8.218148      3.634705
  H      -6.415343     -7.373594      2.905438
  H      -5.544938     -7.749125      4.405623
  H      -4.454952     -6.954724      1.666767
  H      -4.029680     -8.408797      2.605443
  H      -2.139162     -4.411475      0.963074
  H      -3.766814     -5.137074      1.000267
  H      -1.278756     -5.896544      2.614288
  H      -2.161029     -6.930420      1.459387
  C      -3.034978     -2.584652      2.294249
  C      -4.092073     -2.116426      1.238243
  C      -3.889526     -0.692646      0.820477
  S      -3.614447     -0.251363     -0.749364
  C      -3.922550      0.367787      1.835129
  O      -4.024967      0.177001      3.045566
  C      -1.594814     -2.327159      1.821629
  C      -1.199149     -2.508384      0.487664
  C       0.111955     -2.260999      0.083290
  C       1.069058     -1.820698      0.992420
  C       0.668502     -1.629166      2.305561
  F       1.575001     -1.193172      3.219332
  C      -0.630768     -1.869120      2.731531
  C      -6.854615     -5.129920      4.245240
  C      -7.137077     -3.842940      3.414775
  C      -6.890793     -2.561650      4.174545
  S      -8.011923     -1.305635      4.098075
  C      -5.722335     -2.409245      4.919339
  O      -4.794697     -3.324696      4.922082
  C      -8.014430     -6.104121      4.132930
  C      -8.477183     -6.743850      5.285452
  C      -9.552756     -7.629443      5.226336
  C     -10.185310     -7.893767      4.013780
  C      -9.710798     -7.252189      2.876791
  F     -10.309386     -7.498020      1.681963
  C      -8.641730     -6.367939      2.909091
  C      -1.539663     -4.601447      6.355094
  C      -2.247972     -5.081358      7.671689
  C      -3.726062     -5.032656      7.461268
  S      -4.419524     -6.323319      6.595766
  C      -4.544292     -3.962104      7.973224
  O      -5.727750     -3.754929      7.674421
  C      -0.022152     -4.641985      6.378298
  C       0.651113     -4.383030      5.173507
  C       2.037944     -4.358849      5.113011
  C       2.795608     -4.596908      6.259488
  C       2.117327     -4.852313      7.444228
  F       2.832353     -5.080264      8.575567
  C       0.728667     -4.883417      7.530450
  H      -3.194695     -1.957437      3.166957
  H      -5.075218     -2.189344      1.723806
  H      -4.076871     -2.759446      0.353709
  H      -3.832064      1.394222      1.423181
  H      -1.917062     -2.815951     -0.266213
  H       0.389246     -2.407870     -0.957420
  H       2.094453     -1.616454      0.697347
  H      -0.877668     -1.683901      3.770183
  H      -6.811089     -4.840415      5.310120
  H      -6.507576     -3.867617      2.510715
  H      -8.181963     -3.827270      3.094241
  H      -5.541073     -1.491530      5.481316
  H      -7.996582     -6.539972      6.239769
  H      -9.905792     -8.113970      6.133116
  H     -11.028974     -8.574545      3.942164
  H      -8.320144     -5.897652      1.983148
  H      -1.826338     -3.539133      6.267140
  H      -1.919092     -6.105246      7.890650
  H      -1.957293     -4.411143      8.491071
  H      -4.029868     -3.285360      8.694565
  H       0.073857     -4.173629      4.275012
  H       2.532965     -4.141446      4.168214
  H       3.881579     -4.579170      6.246107
  H       0.275041     -5.086178      8.495664
  N      -2.571190     -3.086749      4.698655
  H      -1.555289     -3.094614      4.598742
  H      -2.874844     -2.130110      4.921784
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.860474557986
  N      -3.250500     -3.953581      2.696108
  C      -2.878104     -4.875721      1.619074
  C      -2.261576     -6.111660      2.224611
  N      -3.156265     -6.558898      3.315162
  C      -4.279227     -7.311597      2.687423
  C      -5.535743     -7.083969      3.497265
  N      -5.553891     -5.681390      3.885354
  Mo     -3.883556     -4.764883      4.490976
  N      -2.092811     -5.341527      5.282256
  C      -1.542535     -6.685355      5.168546
  C      -2.429473     -7.479663      4.238053
  H      -1.516607     -7.183444      6.154346
  H      -0.504045     -6.641975      4.797396
  H      -3.183134     -8.008145      4.833440
  H      -1.856235     -8.209899      3.643860
  H      -6.411723     -7.346860      2.889879
  H      -5.557815     -7.728397      4.399724
  H      -4.445027     -6.917951      1.677449
  H      -4.025866     -8.379353      2.613317
  H      -2.138378     -4.418949      0.958006
  H      -3.766728     -5.142951      1.012501
  H      -1.268183     -5.877606      2.629983
  H      -2.158244     -6.917219      1.479404
  C      -3.028450     -2.547468      2.253379
  C      -4.105463     -2.118140      1.200435
  C      -3.933229     -0.702514      0.738558
  S      -3.687455     -0.281207     -0.841911
  C      -3.973795      0.384860      1.740510
  O      -4.062483      0.208520      2.955342
  C      -1.592903     -2.295023      1.764192
  C      -1.200824     -2.499774      0.428182
  C       0.113796     -2.268825      0.014071
  C       1.081573     -1.823781      0.916525
  C       0.682074     -1.605319      2.228754
  F       1.597647     -1.168878      3.136618
  C      -0.621460     -1.821622      2.660806
  C      -6.890990     -5.108561      4.232841
  C      -7.186859     -3.820177      3.403266
  C      -6.977306     -2.530042      4.159301
  S      -8.106682     -1.284200      4.070469
  C      -5.815864     -2.361435      4.921691
  O      -4.866437     -3.259128      4.947756
  C      -8.033157     -6.101789      4.105757
  C      -8.495014     -6.756355      5.254383
  C      -9.556447     -7.663645      5.181061
  C     -10.174857     -7.935450      3.958603
  C      -9.700440     -7.278013      2.827530
  F     -10.286402     -7.530816      1.625293
  C      -8.647421     -6.372574      2.873139
  C      -1.498228     -4.645028      6.440845
  C      -2.220596     -5.135906      7.747700
  C      -3.700491     -5.048362      7.536909
  S      -4.413542     -6.303724      6.631861
  C      -4.477486     -3.952436      8.078436
  O      -5.655334     -3.686005      7.801432
  C       0.017138     -4.697887      6.440668
  C       0.672664     -4.392720      5.231966
  C       2.061310     -4.355336      5.149201
  C       2.840868     -4.634180      6.277560
  C       2.179782     -4.938562      7.463335
  F       2.916813     -5.205863      8.574300
  C       0.789790     -4.978185      7.572524
  H      -3.185169     -1.899590      3.112133
  H      -5.081090     -2.193931      1.707283
  H      -4.098727     -2.784959      0.330185
  H      -3.906745      1.408440      1.307112
  H      -1.927539     -2.815455     -0.319883
  H       0.387340     -2.435657     -1.028771
  H       2.112521     -1.635801      0.616092
  H      -0.862318     -1.609766      3.700547
  H      -6.860279     -4.825966      5.299538
  H      -6.545150     -3.833610      2.505256
  H      -8.229094     -3.821010      3.067949
  H      -5.649963     -1.439659      5.487060
  H      -8.022584     -6.545718      6.215746
  H      -9.910247     -8.160535      6.085542
  H     -11.008031     -8.633629      3.875279
  H      -8.325205     -5.889285      1.949441
  H      -1.768123     -3.582889      6.381242
  H      -1.917169     -6.173126      7.951514
  H      -1.911378     -4.485957      8.582162
  H      -3.922087     -3.312855      8.809261
  H       0.078997     -4.153983      4.347291
  H       2.537702     -4.093418      4.200304
  H       3.930253     -4.609631      6.249286
  H       0.347684     -5.216802      8.539875
  N      -2.564400     -3.039803      4.809009
  H      -1.549054     -3.048419      4.726628
  H      -2.882036     -2.095724      5.049677
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.874070455312
  N      -3.229237     -3.931017      2.669431
  C      -2.869375     -4.871222      1.607197
  C      -2.252349     -6.097522      2.226932
  N      -3.149734     -6.539903      3.319021
  C      -4.282710     -7.285709      2.697759
  C      -5.534528     -7.051115      3.503171
  N      -5.560408     -5.644906      3.875966
  Mo     -3.874446     -4.721462      4.499160
  N      -2.073798     -5.334686      5.319366
  C      -1.552910     -6.690199      5.180315
  C      -2.440393     -7.469457      4.241871
  H      -1.542494     -7.204178      6.159061
  H      -0.509984     -6.657490      4.818488
  H      -3.207486     -7.991267      4.826764
  H      -1.876785     -8.205729      3.645366
  H      -6.407999     -7.320119      2.894055
  H      -5.561738     -7.692038      4.408478
  H      -4.443938     -6.895331      1.685876
  H      -4.029274     -8.354059      2.627638
  H      -2.129882     -4.428292      0.932058
  H      -3.758531     -5.145612      1.003730
  H      -1.259640     -5.865439      2.635694
  H      -2.150660     -6.911858      1.489799
  C      -3.015902     -2.529597      2.228152
  C      -4.114200     -2.121065      1.190204
  C      -3.979573     -0.706959      0.713370
  S      -3.761495     -0.281440     -0.867288
  C      -4.037553      0.389380      1.714914
  O      -4.118302      0.213007      2.926818
  C      -1.592640     -2.267829      1.720071
  C      -1.219659     -2.465261      0.377704
  C       0.090961     -2.242669     -0.052043
  C       1.075539     -1.816281      0.842102
  C       0.692049     -1.601097      2.159840
  F       1.625320     -1.186631      3.060805
  C      -0.609041     -1.801414      2.605287
  C      -6.906786     -5.081678      4.206470
  C      -7.217911     -3.809418      3.361512
  C      -7.038620     -2.510266      4.103826
  S      -8.172870     -1.273561      3.998989
  C      -5.885542     -2.325708      4.878955
  O      -4.922725     -3.200238      4.928844
  C      -8.031882     -6.094153      4.088580
  C      -8.482597     -6.746054      5.243500
  C      -9.526547     -7.673826      5.178336
  C     -10.138617     -7.970066      3.958460
  C      -9.675550     -7.314112      2.821946
  F     -10.257269     -7.590205      1.622397
  C      -8.641292     -6.388078      2.858812
  C      -1.472225     -4.689587      6.497134
  C      -2.202522     -5.183635      7.796123
  C      -3.673585     -5.049022      7.578332
  S      -4.423907     -6.257563      6.642635
  C      -4.401157     -3.926195      8.136831
  O      -5.567766     -3.606379      7.880260
  C       0.040049     -4.759404      6.491754
  C       0.699968     -4.410017      5.297177
  C       2.089143     -4.363403      5.223348
  C       2.864860     -4.684982      6.343657
  C       2.198670     -5.037151      7.511894
  F       2.932671     -5.347757      8.614324
  C       0.808770     -5.081166      7.614352
  H      -3.170469     -1.883620      3.091618
  H      -5.079048     -2.214226      1.714991
  H      -4.112550     -2.793620      0.323492
  H      -3.996514      1.412172      1.275070
  H      -1.961050     -2.770403     -0.361538
  H       0.349664     -2.404524     -1.099778
  H       2.105596     -1.639500      0.531220
  H      -0.835000     -1.587475      3.647933
  H      -6.881610     -4.790546      5.270140
  H      -6.569346     -3.821500      2.468029
  H      -8.257017     -3.831211      3.015062
  H      -5.734153     -1.399457      5.442611
  H      -8.012561     -6.516323      6.202052
  H      -9.872056     -8.168490      6.087648
  H     -10.958465     -8.684812      3.880968
  H      -8.327710     -5.906030      1.931089
  H      -1.728267     -3.622823      6.467565
  H      -1.929039     -6.231611      7.991069
  H      -1.873634     -4.553366      8.639252
  H      -3.807419     -3.323401      8.870440
  H       0.109626     -4.143556      4.417406
  H       2.567144     -4.059432      4.288293
  H       3.954555     -4.656945      6.322501
  H       0.359054     -5.354703      8.569569
  N      -2.575388     -2.985129      4.849023
  H      -1.560810     -2.983155      4.764461
  H      -2.919217     -2.051509      5.088415
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.883212382351
  N      -3.205475     -3.924882      2.637175
  C      -2.860423     -4.875871      1.586387
  C      -2.243513     -6.094558      2.218962
  N      -3.144496     -6.531002      3.311616
  C      -4.287632     -7.266652      2.696209
  C      -5.532118     -7.021833      3.502472
  N      -5.561351     -5.612130      3.858726
  Mo     -3.858501     -4.688734      4.492664
  N      -2.053639     -5.334170      5.328779
  C      -1.556532     -6.697465      5.172987
  C      -2.450147     -7.466912      4.234896
  H      -1.553625     -7.219504      6.147959
  H      -0.511691     -6.675160      4.814905
  H      -3.227028     -7.980441      4.814514
  H      -1.896339     -8.211194      3.638928
  H      -6.405296     -7.296992      2.895574
  H      -5.562212     -7.658748      4.410911
  H      -4.445477     -6.879302      1.682566
  H      -4.037499     -8.336170      2.628580
  H      -2.123325     -4.444952      0.897481
  H      -3.750475     -5.155747      0.986304
  H      -1.252929     -5.862893      2.632382
  H      -2.141491     -6.917229      1.490378
  C      -3.004793     -2.528004      2.204509
  C      -4.122290     -2.130600      1.180244
  C      -4.024811     -0.714129      0.706304
  S      -3.827583     -0.268928     -0.868803
  C      -4.105705      0.377155      1.718960
  O      -4.183198      0.187865      2.926362
  C      -1.590708     -2.251617      1.689589
  C      -1.224625     -2.430491      0.343479
  C       0.085235     -2.208491     -0.087118
  C       1.075723     -1.804254      0.810852
  C       0.696799     -1.605650      2.132452
  F       1.636933     -1.215140      3.037513
  C      -0.604570     -1.799488      2.578116
  C      -6.913345     -5.056478      4.178784
  C      -7.239888     -3.802021      3.317194
  C      -7.081538     -2.497337      4.048627
  S      -8.217485     -1.265752      3.934973
  C      -5.934166     -2.305216      4.833560
  O      -4.963686     -3.161035      4.898055
  C      -8.029560     -6.081571      4.081468
  C      -8.463802     -6.725315      5.247097
  C      -9.495960     -7.666447      5.200914
  C     -10.113252     -7.985238      3.989923
  C      -9.667612     -7.336220      2.842823
  F     -10.256146     -7.633531      1.651637
  C      -8.646165     -6.396413      2.860650
  C      -1.452583     -4.722576      6.514373
  C      -2.189896     -5.213285      7.812545
  C      -3.654042     -5.046939      7.592791
  S      -4.437398     -6.213983      6.634360
  C      -4.343129     -3.901282      8.156601
  O      -5.500415     -3.543820      7.915078
  C       0.059564     -4.801679      6.516034
  C       0.735360     -4.424220      5.339560
  C       2.125515     -4.370342      5.289925
  C       2.885540     -4.716600      6.413243
  C       2.203303     -5.099539      7.560954
  F       2.922122     -5.436588      8.666132
  C       0.812969     -5.147899      7.641282
  H      -3.160644     -1.891331      3.074691
  H      -5.077116     -2.246645      1.718224
  H      -4.122403     -2.800540      0.311196
  H      -4.087283      1.403310      1.284143
  H      -1.972112     -2.721048     -0.395596
  H       0.339740     -2.355207     -1.138225
  H       2.106524     -1.631701      0.500064
  H      -0.827463     -1.594760      3.623852
  H      -6.886939     -4.753490      5.238946
  H      -6.589343     -3.814559      2.425133
  H      -8.276759     -3.841975      2.964330
  H      -5.795530     -1.376836      5.399289
  H      -7.987501     -6.478412      6.198369
  H      -9.828511     -8.154576      6.118701
  H     -10.924504     -8.711153      3.926856
  H      -8.346397     -5.919557      1.925619
  H      -1.701916     -3.651190      6.496090
  H      -1.936483     -6.266946      8.007677
  H      -1.845891     -4.592930      8.656833
  H      -3.718841     -3.320220      8.883793
  H       0.157180     -4.143956      4.455882
  H       2.616788     -4.040144      4.371426
  H       3.975377     -4.684852      6.409787
  H       0.346783     -5.443895      8.581800
  N      -2.591456     -2.956481      4.886554
  H      -1.577123     -2.944171      4.803222
  H      -2.961393     -2.036378      5.133128
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.890547842165
  N      -3.179453     -3.925586      2.608461
  C      -2.848137     -4.880623      1.564786
  C      -2.232532     -6.093778      2.208763
  N      -3.138510     -6.523698      3.300999
  C      -4.290258     -7.249550      2.690196
  C      -5.527612     -6.994106      3.499560
  N      -5.558822     -5.580897      3.837954
  Mo     -3.840046     -4.659451      4.479211
  N      -2.036016     -5.330808      5.327141
  C      -1.555910     -6.698931      5.160669
  C      -2.456933     -7.462902      4.226338
  H      -1.555792     -7.224211      6.134149
  H      -0.510175     -6.685491      4.804248
  H      -3.240964     -7.968111      4.803604
  H      -1.910995     -8.215406      3.633310
  H      -6.401938     -7.276449      2.897051
  H      -5.558544     -7.625929      4.411716
  H      -4.445552     -6.865822      1.674907
  H      -4.044643     -8.320394      2.624924
  H      -2.113378     -4.458664      0.864916
  H      -3.738664     -5.163632      0.966445
  H      -1.245382     -5.860327      2.628276
  H      -2.127311     -6.924014      1.488863
  C      -2.990434     -2.531394      2.192606
  C      -4.126827     -2.130731      1.187384
  C      -4.055669     -0.709515      0.729836
  S      -3.874001     -0.234847     -0.836189
  C      -4.152976      0.366682      1.762054
  O      -4.231874      0.155689      2.963964
  C      -1.587460     -2.245018      1.662851
  C      -1.239239     -2.402235      0.310371
  C       0.067524     -2.182604     -0.129784
  C       1.070550     -1.804605      0.765386
  C       0.707196     -1.626318      2.094247
  F       1.661047     -1.261704      2.996115
  C      -0.591219     -1.814309      2.549743
  C      -6.914691     -5.033733      4.149084
  C      -7.256010     -3.797952      3.269107
  C      -7.115932     -2.488671      3.991764
  S      -8.253553     -1.261621      3.870573
  C      -5.974108     -2.291818      4.787064
  O      -4.998248     -3.132441      4.860555
  C      -8.022569     -6.071116      4.076397
  C      -8.438614     -6.703482      5.254617
  C      -9.459296     -7.657022      5.231540
  C     -10.083665     -8.000642      4.031508
  C      -9.657141     -7.362187      2.871571
  F     -10.253799     -7.683042      1.690649
  C      -8.647960     -6.409550      2.866543
  C      -1.441431     -4.744016      6.519352
  C      -2.187297     -5.232513      7.816262
  C      -3.644791     -5.039796      7.593659
  S      -4.456518     -6.167793      6.614411
  C      -4.303042     -3.875045      8.157398
  O      -5.452508     -3.489516      7.926059
  C       0.070822     -4.831268      6.535478
  C       0.765781     -4.432047      5.378798
  C       2.156650     -4.375965      5.357146
  C       2.896911     -4.743239      6.486267
  C       2.195251     -5.149837      7.613204
  F       2.894616     -5.509950      8.723862
  C       0.804490     -5.199103      7.666979
  H      -3.140571     -1.908193      3.074868
  H      -5.071025     -2.267023      1.738493
  H      -4.133389     -2.791721      0.311368
  H      -4.148836      1.398997      1.341059
  H      -1.999028     -2.673987     -0.423287
  H       0.310159     -2.311058     -1.185972
  H       2.099628     -1.636373      0.447216
  H      -0.804627     -1.622606      3.600018
  H      -6.886710     -4.716307      5.204680
  H      -6.603678     -3.811603      2.378571
  H      -8.290199     -3.855477      2.910312
  H      -5.850421     -1.362521      5.356851
  H      -7.955169     -6.437894      6.197092
  H      -9.777526     -8.135767      6.159154
  H     -10.886452     -8.736968      3.986149
  H      -8.363463     -5.941109      1.922715
  H      -1.685375     -3.670253      6.508117
  H      -1.949759     -6.290151      8.011729
  H      -1.832358     -4.619957      8.661055
  H      -3.655904     -3.309896      8.877708
  H       0.202321     -4.139765      4.489721
  H       2.665441     -4.026600      4.456067
  H       3.986452     -4.710658      6.502838
  H       0.319585     -5.513226      8.591657
  N      -2.623001     -2.938324      4.913986
  H      -1.609657     -2.909993      4.831828
  H      -3.022551     -2.033795      5.165264
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.896872615775
  N      -3.154465     -3.930917      2.582496
  C      -2.834373     -4.886493      1.542512
  C      -2.220605     -6.095550      2.195873
  N      -3.132278     -6.518171      3.286808
  C      -4.290815     -7.235562      2.679871
  C      -5.521521     -6.970569      3.493942
  N      -5.555245     -5.553619      3.814369
  Mo     -3.821156     -4.634614      4.459363
  N      -2.020815     -5.324721      5.314928
  C      -1.551310     -6.695661      5.143117
  C      -2.460680     -7.457772      4.215775
  H      -1.549171     -7.220378      6.116987
  H      -0.505840     -6.689580      4.785496
  H      -3.249328     -7.954565      4.793841
  H      -1.921025     -8.218367      3.627237
  H      -6.397683     -7.261683      2.897933
  H      -5.550258     -7.596554      4.410265
  H      -4.444817     -6.855696      1.663145
  H      -4.050046     -8.307762      2.616978
  H      -2.102199     -4.471016      0.834337
  H      -3.725410     -5.171130      0.945333
  H      -1.237636     -5.857948      2.621886
  H      -2.109987     -6.932601      1.484667
  C      -2.975997     -2.536721      2.182856
  C      -4.128293     -2.125551      1.196349
  C      -4.074117     -0.698657      0.761344
  S      -3.901749     -0.191598     -0.794203
  C      -4.183236      0.357703      1.815442
  O      -4.265450      0.121963      3.011715
  C      -1.581902     -2.242117      1.640100
  C      -1.249843     -2.374735      0.281783
  C       0.054544     -2.156248     -0.165855
  C       1.068501     -1.805840      0.727826
  C       0.719978     -1.652288      2.063748
  F       1.686162     -1.314254      2.962930
  C      -0.575635     -1.837645      2.527715
  C      -6.913843     -5.015231      4.120352
  C      -7.270987     -3.798186      3.222048
  C      -7.146613     -2.484793      3.937409
  S      -8.286939     -1.262442      3.810810
  C      -6.009578     -2.285096      4.742264
  O      -5.029182     -3.114390      4.818474
  C      -8.014871     -6.062855      4.076752
  C      -8.409592     -6.681594      5.269315
  C      -9.420357     -7.645362      5.273937
  C     -10.056472     -8.013454      4.087663
  C      -9.652274     -7.387734      2.913064
  F     -10.261335     -7.731763      1.745150
  C      -8.653698     -6.424610      2.880787
  C      -1.435273     -4.754198      6.514016
  C      -2.191252     -5.244036      7.807726
  C      -3.643663     -5.030745      7.583616
  S      -4.478032     -6.122706      6.583316
  C      -4.279259     -3.852467      8.146470
  O      -5.423082     -3.447688      7.921449
  C       0.077393     -4.849536      6.548747
  C       0.793506     -4.432937      5.412448
  C       2.184878     -4.380608      5.419481
  C       2.903014     -4.768434      6.555253
  C       2.180077     -5.193202      7.661634
  F       2.857604     -5.575748      8.778318
  C       0.789008     -5.238895      7.687559
  H      -3.118993     -1.927704      3.076730
  H      -5.062992     -2.278699      1.758459
  H      -4.142581     -2.775184      0.311888
  H      -4.184592      1.397271      1.412583
  H      -2.020566     -2.625765     -0.447560
  H       0.286810     -2.263534     -1.226554
  H       2.095847     -1.639990      0.403502
  H      -0.781241     -1.663854      3.582711
  H      -6.882530     -4.681221      5.170638
  H      -6.618036     -3.813237      2.332264
  H      -8.302951     -3.872796      2.859754
  H      -5.902040     -1.356283      5.317718
  H      -7.915818     -6.397768      6.200889
  H      -9.721696     -8.112996      6.212583
  H     -10.851984     -8.758366      4.063667
  H      -8.387373     -5.966501      1.926844
  H      -1.674083     -3.679050      6.508217
  H      -1.965391     -6.304674      8.000933
  H      -1.828960     -4.639005      8.654182
  H      -3.615820     -3.297197      8.859680
  H       0.246388     -4.128062      4.517666
  H       2.713694     -4.017725      4.536001
  H       3.991962     -4.738963      6.592178
  H       0.284935     -5.568220      8.596111
  N      -2.667639     -2.932050      4.933071
  H      -1.655478     -2.883207      4.853768
  H      -3.098067     -2.044875      5.189286
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.902190828532
  N      -3.132834     -3.933396      2.562239
  C      -2.820389     -4.886938      1.522216
  C      -2.209275     -6.094046      2.182440
  N      -3.127436     -6.510085      3.270965
  C      -4.290607     -7.221038      2.666818
  C      -5.515246     -6.949374      3.486710
  N      -5.552900     -5.528688      3.789431
  Mo     -3.804978     -4.610475      4.435533
  N      -2.010537     -5.312073      5.296085
  C      -1.545288     -6.684169      5.122643
  C      -2.463046     -7.447693      4.204753
  H      -1.536385     -7.206008      6.097965
  H      -0.501202     -6.683033      4.760759
  H      -3.253942     -7.936357      4.786331
  H      -1.928035     -8.215668      3.621498
  H      -6.393930     -7.250975      2.899215
  H      -5.538107     -7.568786      4.407658
  H      -4.444758     -6.844319      1.649169
  H      -4.054145     -8.294417      2.605742
  H      -2.090397     -4.474460      0.809111
  H      -3.712088     -5.170933      0.925590
  H      -1.231265     -5.850169      2.615751
  H      -2.090778     -6.936451      1.479087
  C      -2.961796     -2.537074      2.174770
  C      -4.125943     -2.112057      1.205639
  C      -4.077726     -0.680202      0.791768
  S      -3.908911     -0.146271     -0.754941
  C      -4.190165      0.357987      1.863905
  O      -4.277039      0.101149      3.055487
  C      -1.573634     -2.240820      1.621056
  C      -1.254429     -2.352853      0.258485
  C       0.048981     -2.137981     -0.194181
  C       1.071766     -1.813218      0.698832
  C       0.735688     -1.682185      2.040426
  F       1.712017     -1.367829      2.937054
  C      -0.557980     -1.864686      2.510708
  C      -6.913653     -5.000789      4.093420
  C      -7.288396     -3.802354      3.177530
  C      -7.179054     -2.484885      3.886717
  S      -8.324235     -1.268572      3.755214
  C      -6.046701     -2.282557      4.700540
  O      -5.061354     -3.103351      4.774015
  C      -8.005843     -6.059567      4.081917
  C      -8.374830     -6.664262      5.289812
  C      -9.373966     -7.639244      5.325443
  C     -10.024299     -8.032990      4.155234
  C      -9.646591     -7.420517      2.965034
  F     -10.270227     -7.788964      1.812386
  C      -8.660259     -6.446176      2.902273
  C      -1.435333     -4.752828      6.503941
  C      -2.202661     -5.250584      7.790568
  C      -3.651899     -5.020098      7.568836
  S      -4.505240     -6.076038      6.543966
  C      -4.269819     -3.834973      8.136597
  O      -5.410662     -3.416910      7.919786
  C       0.077411     -4.858773      6.557420
  C       0.814209     -4.427281      5.440930
  C       2.205963     -4.387319      5.472673
  C       2.902253     -4.800050      6.612713
  C       2.158520     -5.239254      7.699590
  F       2.814385     -5.648347      8.819557
  C       0.767257     -5.274305      7.700855
  H      -3.095674     -1.938982      3.077799
  H      -5.052540     -2.275376      1.777886
  H      -4.150253     -2.751555      0.314024
  H      -4.189495      1.403841      1.477977
  H      -2.034075     -2.584165     -0.467558
  H       0.273420     -2.226678     -1.258126
  H       2.098024     -1.650277      0.370042
  H      -0.758085     -1.708345      3.569642
  H      -6.878464     -4.648702      5.137426
  H      -6.635036     -3.818074      2.288269
  H      -8.318358     -3.894486      2.813575
  H      -5.956409     -1.355818      5.283323
  H      -7.868968     -6.361429      6.208720
  H      -9.655018     -8.095449      6.275759
  H     -10.811197     -8.787197      4.155220
  H      -8.415579     -5.999312      1.937420
  H      -1.667413     -3.676923      6.505402
  H      -1.985822     -6.314469      7.974937
  H      -1.835168     -4.656501      8.642145
  H      -3.594228     -3.288217      8.844838
  H       0.283011     -4.105645      4.542582
  H       2.754946     -4.015187      4.605910
  H       3.990551     -4.780007      6.667042
  H       0.245655     -5.617766      8.593753
  N      -2.722196     -2.931386      4.945942
  H      -1.711518     -2.858835      4.870073
  H      -3.182065     -2.061763      5.206468
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.906247948589
  N      -3.112775     -3.931858      2.548245
  C      -2.804102     -4.884050      1.506338
  C      -2.196488     -6.090767      2.172230
  N      -3.122332     -6.501499      3.256788
  C      -4.287132     -7.208332      2.653159
  C      -5.506583     -6.934064      3.479114
  N      -5.550165     -5.509611      3.764121
  Mo     -3.791363     -4.588658      4.409623
  N      -2.005346     -5.294810      5.275845
  C      -1.538542     -6.666864      5.103719
  C      -2.463717     -7.434994      4.197169
  H      -1.518643     -7.184432      6.080929
  H      -0.497039     -6.667684      4.734370
  H      -3.255405     -7.915108      4.784402
  H      -1.931997     -8.210039      3.620248
  H      -6.387831     -7.248454      2.902070
  H      -5.519561     -7.545439      4.405570
  H      -4.442266     -6.832699      1.635406
  H      -4.053677     -8.282527      2.592539
  H      -2.075377     -4.472670      0.791434
  H      -3.696870     -5.165917      0.910565
  H      -1.224324     -5.838609      2.613902
  H      -2.067551     -6.937032      1.475827
  C      -2.946742     -2.531867      2.165379
  C      -4.118786     -2.096909      1.210319
  C      -4.071332     -0.660977      0.812578
  S      -3.898848     -0.109020     -0.728216
  C      -4.187787      0.363290      1.895985
  O      -4.282589      0.091530      3.084300
  C      -1.561751     -2.236593      1.604523
  C      -1.250151     -2.330832      0.239343
  C       0.053399     -2.118630     -0.214773
  C       1.081390     -1.814896      0.679485
  C       0.753241     -1.704627      2.025056
  F       1.735651     -1.408452      2.920849
  C      -0.539374     -1.887288      2.497999
  C      -6.912904     -4.992133      4.068732
  C      -7.304817     -3.812582      3.135290
  C      -7.209478     -2.489859      3.836755
  S      -8.360076     -1.279994      3.696363
  C      -6.082957     -2.284536      4.659859
  O      -5.092605     -3.099393      4.727848
  C      -7.996614     -6.060122      4.091722
  C      -8.337408     -6.650475      5.315002
  C      -9.325910     -7.634557      5.383535
  C      -9.994039     -8.051633      4.231410
  C      -9.645233     -7.452463      3.025787
  F     -10.286871     -7.842973      1.890354
  C      -8.670007     -6.469368      2.930600
  C      -1.442789     -4.744010      6.494887
  C      -2.222111     -5.257369      7.769279
  C      -3.670135     -5.011504      7.555322
  S      -4.540487     -6.028473      6.500696
  C      -4.272448     -3.826765      8.138054
  O      -5.411947     -3.397233      7.933770
  C       0.069352     -4.862163      6.564008
  C       0.822627     -4.415776      5.465020
  C       2.214617     -4.395594      5.512410
  C       2.893262     -4.839247      6.651326
  C       2.132811     -5.291647      7.721255
  F       2.770942     -5.732995      8.838875
  C       0.741393     -5.310035      7.706003
  H      -3.072168     -1.939594      3.073561
  H      -5.039325     -2.266179      1.790496
  H      -4.151363     -2.729088      0.313832
  H      -4.180131      1.413778      1.523482
  H      -2.035329     -2.545134     -0.485725
  H       0.273599     -2.190852     -1.280750
  H       2.107184     -1.652765      0.349003
  H      -0.736879     -1.747927      3.559975
  H      -6.873189     -4.619844      5.105143
  H      -6.650037     -3.829573      2.247195
  H      -8.332825     -3.922240      2.770708
  H      -6.009226     -1.361271      5.250975
  H      -7.816988     -6.330253      6.219701
  H      -9.584768     -8.079254      6.345443
  H     -10.773220     -8.813302      4.256976
  H      -8.449120     -6.033927      1.954918
  H      -1.667088     -3.667520      6.506551
  H      -2.012642     -6.325267      7.936351
  H      -1.850991     -4.679989      8.630671
  H      -3.585729     -3.289495      8.842705
  H       0.303715     -4.072697      4.567403
  H       2.780158     -4.016515      4.659645
  H       3.981069     -4.834342      6.716577
  H       0.206631     -5.668559      8.584850
  N      -2.774602     -2.930191      4.957379
  H      -1.765264     -2.833287      4.884711
  H      -3.258597     -2.075710      5.221798
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.909217305962
  N      -3.093663     -3.925389      2.539957
  C      -2.786556     -4.877952      1.495866
  C      -2.183500     -6.085304      2.166817
  N      -3.117746     -6.492638      3.246255
  C      -4.281905     -7.196581      2.640288
  C      -5.496737     -6.923641      3.472615
  N      -5.546560     -5.495749      3.740303
  Mo     -3.780271     -4.568422      4.384650
  N      -2.004977     -5.275332      5.258915
  C      -1.532838     -6.646633      5.088101
  C      -2.464911     -7.421146      4.194399
  H      -1.497827     -7.160288      6.066482
  H      -0.495466     -6.646287      4.707284
  H      -3.257036     -7.891271      4.788770
  H      -1.936627     -8.203724      3.624496
  H      -6.381115     -7.251944      2.907961
  H      -5.496261     -7.525252      4.405479
  H      -4.438655     -6.817979      1.623986
  H      -4.050211     -8.271163      2.576819
  H      -2.057830     -4.467064      0.781151
  H      -3.681232     -5.156300      0.901983
  H      -1.217690     -5.824399      2.617514
  H      -2.042856     -6.933746      1.475859
  C      -2.931215     -2.522224      2.155040
  C      -4.110083     -2.083014      1.213214
  C      -4.063385     -0.643380      0.827379
  S      -3.885011     -0.079554     -0.709807
  C      -4.185371      0.369555      1.917825
  O      -4.290291      0.086225      3.103578
  C      -1.548412     -2.231070      1.587852
  C      -1.242813     -2.311842      0.220877
  C       0.060833     -2.102175     -0.234720
  C       1.093073     -1.814356      0.659924
  C       0.771534     -1.721396      2.008611
  F       1.758362     -1.437995      2.903376
  C      -0.519825     -1.905996      2.483833
  C      -6.910900     -4.987067      4.046236
  C      -7.316175     -3.825499      3.095318
  C      -7.232774     -2.495522      3.785997
  S      -8.385753     -1.290139      3.628118
  C      -6.113174     -2.286040      4.618786
  O      -5.119113     -3.097382      4.682118
  C      -7.985751     -6.063072      4.102487
  C      -8.298028     -6.640947      5.339451
  C      -9.276239     -7.632751      5.439056
  C      -9.962702     -8.069932      4.305057
  C      -9.642551     -7.482583      3.085821
  F     -10.302422     -7.892171      1.967563
  C      -8.677897     -6.492326      2.959883
  C      -1.457431     -4.732271      6.490967
  C      -2.248068     -5.265960      7.749111
  C      -3.695894     -5.004327      7.548120
  S      -4.584132     -5.976776      6.460680
  C      -4.281789     -3.825927      8.156107
  O      -5.421229     -3.385221      7.971577
  C       0.053717     -4.862215      6.572583
  C       0.818790     -4.399298      5.488781
  C       2.210724     -4.403429      5.542261
  C       2.876696     -4.883272      6.674213
  C       2.104245     -5.349227      7.729760
  F       2.729346     -5.827568      8.839212
  C       0.712632     -5.347424      7.706693
  H      -3.047638     -1.931153      3.065570
  H      -5.025205     -2.256227      1.800878
  H      -4.149852     -2.709905      0.313398
  H      -4.172954      1.423774      1.556671
  H      -2.032203     -2.512844     -0.503386
  H       0.277445     -2.161558     -1.302200
  H       2.118320     -1.651910      0.327803
  H      -0.714323     -1.781799      3.548529
  H      -6.867316     -4.593993      5.074168
  H      -6.657571     -3.845167      2.210082
  H      -8.341717     -3.950996      2.729166
  H      -6.053124     -1.366543      5.217544
  H      -7.762745     -6.305570      6.229865
  H      -9.512927     -8.067329      6.411242
  H     -10.734511     -8.837894      4.354964
  H      -8.480238     -6.067468      1.974638
  H      -1.674426     -3.655237      6.514422
  H      -2.046031     -6.338471      7.892437
  H      -1.873590     -4.710979      8.623876
  H      -3.583710     -3.302836      8.860189
  H       0.308248     -4.031048      4.596322
  H       2.787908     -4.017969      4.700183
  H       3.964168     -4.897252      6.743729
  H       0.169008     -5.722657      8.573024
  N      -2.814835     -2.920481      4.972012
  H      -1.807144     -2.801225      4.901134
  H      -3.315809     -2.076777      5.239031
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.911487002190
  N      -3.075303     -3.918210      2.538619
  C      -2.768805     -4.872959      1.493196
  C      -2.170025     -6.080295      2.168948
  N      -3.111819     -6.486153      3.243193
  C      -4.273517     -7.188689      2.633199
  C      -5.484221     -6.920477      3.471967
  N      -5.540911     -5.489399      3.723210
  Mo     -3.769857     -4.551471      4.365911
  N      -2.006149     -5.257455      5.250436
  C      -1.526000     -6.627047      5.078885
  C      -2.464839     -7.408904      4.199935
  H      -1.471405     -7.137725      6.057168
  H      -0.494611     -6.622318      4.682095
  H      -3.257626     -7.866994      4.802619
  H      -1.941034     -8.200153      3.637881
  H      -6.371653     -7.263643      2.921074
  H      -5.467491     -7.510735      4.411850
  H      -4.432894     -6.803162      1.620024
  H      -4.041418     -8.262985      2.563247
  H      -2.039726     -4.462934      0.778872
  H      -3.666284     -5.147582      0.902732
  H      -1.210551     -5.810512      2.628032
  H      -2.017552     -6.929712      1.482140
  C      -2.917999     -2.512882      2.146805
  C      -4.105782     -2.075446      1.219776
  C      -4.065050     -0.631996      0.843944
  S      -3.883907     -0.058213     -0.690584
  C      -4.196578      0.369815      1.940185
  O      -4.306658      0.075206      3.123775
  C      -1.538697     -2.225429      1.570472
  C      -1.243009     -2.291622      0.200896
  C       0.058963     -2.082988     -0.260482
  C       1.098274     -1.810554      0.630873
  C       0.787157     -1.735684      1.983347
  F       1.780751     -1.465509      2.874572
  C      -0.501252     -1.923654      2.464648
  C      -6.907731     -4.985664      4.025952
  C      -7.317405     -3.840308      3.056634
  C      -7.244272     -2.500699      3.732538
  S      -8.393452     -1.296349      3.544168
  C      -6.132913     -2.284639      4.576227
  O      -5.137626     -3.094633      4.639356
  C      -7.976519     -6.066197      4.107496
  C      -8.268741     -6.634082      5.354199
  C      -9.240100     -7.630159      5.476263
  C      -9.940095     -8.081462      4.355892
  C      -9.640132     -7.503537      3.127168
  F     -10.313252     -7.926413      2.021677
  C      -8.682318     -6.509566      2.978844
  C      -1.473032     -4.721711      6.495288
  C      -2.271610     -5.273425      7.737674
  C      -3.718938     -4.994125      7.553755
  S      -4.627895     -5.917224      6.435628
  C      -4.286028     -3.824319      8.191551
  O      -5.423913     -3.369260      8.027751
  C       0.037320     -4.861755      6.585272
  C       0.809457     -4.382748      5.513262
  C       2.201007     -4.411396      5.564624
  C       2.859453     -4.927716      6.685336
  C       2.079973     -5.406219      7.730010
  F       2.697078     -5.921060      8.827402
  C       0.688198     -5.383905      7.707037
  H      -3.024442     -1.920877      3.058649
  H      -5.014544     -2.254102      1.815748
  H      -4.151914     -2.697483      0.316953
  H      -4.181759      1.427744      1.590554
  H      -2.038398     -2.480113     -0.520249
  H       0.268432     -2.129434     -1.330052
  H       2.121790     -1.646822      0.293878
  H      -0.688182     -1.816331      3.532756
  H      -6.864772     -4.572608      5.045274
  H      -6.650526     -3.865300      2.177662
  H      -8.339100     -3.978291      2.684562
  H      -6.083125     -1.367084      5.179026
  H      -7.722804     -6.287750      6.233846
  H      -9.461323     -8.056590      6.455723
  H     -10.707103     -8.852926      4.423653
  H      -8.500518     -6.093594      1.986802
  H      -1.684016     -3.644193      6.528442
  H      -2.078566     -6.350434      7.856864
  H      -1.891984     -4.742737      8.625503
  H      -3.574827     -3.317460      8.894361
  H       0.303469     -3.989357      4.628929
  H       2.784551     -4.020074      4.729491
  H       3.946650     -4.961164      6.753263
  H       0.139719     -5.775070      8.563329
  N      -2.841054     -2.903945      4.992595
  H      -1.835200     -2.765750      4.923504
  H      -3.353212     -2.066497      5.258650
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.913347080181
  N      -3.058826     -3.912401      2.541853
  C      -2.752693     -4.870675      1.496548
  C      -2.158227     -6.077442      2.176993
  N      -3.105726     -6.482472      3.247416
  C      -4.264790     -7.185353      2.634641
  C      -5.471437     -6.922689      3.479868
  N      -5.534423     -5.488611      3.714538
  Mo     -3.759872     -4.536862      4.354426
  N      -2.007341     -5.242422      5.250975
  C      -1.518622     -6.609516      5.076054
  C      -2.464888     -7.398566      4.213703
  H      -1.441375     -7.117755      6.053328
  H      -0.494761     -6.598815      4.660028
  H      -3.259301     -7.841756      4.825482
  H      -1.947499     -8.200511      3.660873
  H      -6.361936     -7.280649      2.943617
  H      -5.437272     -7.499914      4.427321
  H      -4.428495     -6.791495      1.625486
  H      -4.030222     -8.258753      2.556634
  H      -2.022979     -4.462433      0.782031
  H      -3.653302     -5.141454      0.909962
  H      -1.204019     -5.800232      2.642521
  H      -1.995968     -6.927401      1.493343
  C      -2.908904     -2.506002      2.141321
  C      -4.107756     -2.073999      1.230407
  C      -4.080416     -0.626058      0.866331
  S      -3.901627     -0.038884     -0.664354
  C      -4.224883      0.361892      1.970697
  O      -4.343987      0.052593      3.150565
  C      -1.534804     -2.220586      1.553366
  C      -1.253196     -2.270487      0.180459
  C       0.045352     -2.061637     -0.290817
  C       1.094641     -1.805525      0.593707
  C       0.797861     -1.750010      1.950529
  F       1.801046     -1.495638      2.835647
  C      -0.486113     -1.941257      2.441691
  C      -6.904588     -4.984598      4.005275
  C      -7.308120     -3.855220      3.014419
  C      -7.243999     -2.503305      3.669552
  S      -8.382862     -1.297679      3.437408
  C      -6.142232     -2.277004      4.525557
  O      -5.148823     -3.087208      4.596407
  C      -7.970188     -6.066780      4.102590
  C      -8.256644     -6.622803      5.356215
  C      -9.224840     -7.620158      5.491388
  C      -9.927723     -8.084817      4.378113
  C      -9.633515     -7.518568      3.142719
  F     -10.309219     -7.954121      2.043661
  C      -8.678616     -6.523723      2.981112
  C      -1.484136     -4.714046      6.506322
  C      -2.284582     -5.278999      7.737239
  C      -3.730142     -4.977682      7.576563
  S      -4.664824     -5.844857      6.432135
  C      -4.274153     -3.819721      8.252303
  O      -5.411660     -3.351483      8.120680
  C       0.025992     -4.862496      6.599537
  C       0.801757     -4.368459      5.536585
  C       2.192701     -4.418938      5.581153
  C       2.847344     -4.969487      6.688152
  C       2.064543     -5.459508      7.724691
  F       2.677486     -6.007781      8.808164
  C       0.672808     -5.418349      7.706848
  H      -3.005161     -1.913382      3.054821
  H      -5.009084     -2.262184      1.834603
  H      -4.158636     -2.689679      0.323493
  H      -4.224442      1.423970      1.633847
  H      -2.056586     -2.446888     -0.534916
  H       0.244143     -2.094582     -1.362966
  H       2.115346     -1.640449      0.248738
  H      -0.661361     -1.852694      3.513640
  H      -6.868417     -4.551852      5.016019
  H      -6.628572     -3.889925      2.145411
  H      -8.324348     -4.002196      2.631304
  H      -6.100030     -1.357490      5.126011
  H      -7.709236     -6.265343      6.230478
  H      -9.442035     -8.036735      6.476046
  H     -10.692541     -8.857505      4.456554
  H      -8.500652     -6.118563      1.983959
  H      -1.690420     -3.636065      6.546243
  H      -2.103646     -6.360554      7.833212
  H      -1.894530     -4.773862      8.635683
  H      -3.549223     -3.339164      8.959605
  H       0.297896     -3.951461      4.661967
  H       2.778737     -4.021224      4.750695
  H       3.934208     -5.020820      6.750904
  H       0.122123     -5.823602      8.555304
  N      -2.855878     -2.886084      5.015413
  H      -1.851319     -2.734250      4.950163
  H      -3.375064     -2.051131      5.275972
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.915027059602
  N      -3.045567     -3.907517      2.544662
  C      -2.739019     -4.869493      1.500471
  C      -2.148466     -6.075778      2.184861
  N      -3.099619     -6.481345      3.252610
  C      -4.255830     -7.187102      2.639243
  C      -5.458801     -6.930909      3.491318
  N      -5.528560     -5.494272      3.709711
  Mo     -3.752621     -4.525894      4.345729
  N      -2.010505     -5.231599      5.257153
  C      -1.512583     -6.595202      5.076259
  C      -2.464689     -7.390357      4.228722
  H      -1.413007     -7.102376      6.051560
  H      -0.496281     -6.577130      4.641822
  H      -3.261933     -7.818286      4.848059
  H      -1.953775     -8.203296      3.685909
  H      -6.351608     -7.303409      2.969514
  H      -5.407066     -7.494342      4.446305
  H      -4.425945     -6.785542      1.634216
  H      -4.015966     -8.258866      2.553350
  H      -2.008147     -4.463345      0.785826
  H      -3.642120     -5.136623      0.916591
  H      -1.198103     -5.793383      2.654912
  H      -1.978861     -6.925602      1.502880
  C      -2.903440     -2.500215      2.137870
  C      -4.113118     -2.072662      1.243388
  C      -4.102496     -0.619436      0.895914
  S      -3.934030     -0.012478     -0.628607
  C      -4.259717      0.349925      2.013187
  O      -4.359129      0.021462      3.190388
  C      -1.535359     -2.214542      1.538299
  C      -1.269893     -2.245392      0.161853
  C       0.024251     -2.035110     -0.321071
  C       1.084866     -1.796976      0.554936
  C       0.804114     -1.762495      1.916042
  F       1.818247     -1.526297      2.793809
  C      -0.474728     -1.956798      2.418806
  C      -6.902288     -4.985949      3.982565
  C      -7.294631     -3.875578      2.966262
  C      -7.237794     -2.508139      3.591611
  S      -8.363575     -1.302867      3.306979
  C      -6.146068     -2.266160      4.459305
  O      -5.156640     -3.076863      4.547490
  C      -7.966935     -6.067188      4.092989
  C      -8.255494     -6.606877      5.353455
  C      -9.223294     -7.602862      5.499577
  C      -9.924016     -8.082716      4.391295
  C      -9.627726     -7.532649      3.149197
  F     -10.300982     -7.982902      2.054589
  C      -8.672867     -6.539552      2.976372
  C      -1.493194     -4.710913      6.520603
  C      -2.291412     -5.284776      7.744771
  C      -3.733823     -4.958258      7.612178
  S      -4.695134     -5.764096      6.444502
  C      -4.251659     -3.815507      8.332085
  O      -5.382246     -3.323256      8.226140
  C       0.017259     -4.865747      6.613382
  C       0.794884     -4.357823      5.557974
  C       2.185192     -4.424741      5.595191
  C       2.838004     -5.004701      6.688454
  C       2.053820     -5.505933      7.718170
  F       2.664816     -6.082379      8.788184
  C       0.662333     -5.450043      7.706664
  H      -2.990318     -1.909637      3.054661
  H      -5.006869     -2.273457      1.854453
  H      -4.167776     -2.678883      0.330313
  H      -4.257337      1.417789      1.695393
  H      -2.082281     -2.408991     -0.546410
  H       0.210588     -2.052995     -1.395869
  H       2.102197     -1.630381      0.200695
  H      -0.636412     -1.888112      3.494411
  H      -6.874982     -4.532111      4.983939
  H      -6.602039     -3.925702      2.108193
  H      -8.305219     -4.030575      2.571659
  H      -6.110048     -1.339682      5.049342
  H      -7.710921     -6.236570      6.224214
  H      -9.442501     -8.006199      6.489361
  H     -10.688665     -8.854652      4.478750
  H      -8.492524     -6.148424      1.974080
  H      -1.696291     -3.632536      6.565075
  H      -2.125345     -6.370741      7.818700
  H      -1.886358     -4.805850      8.651124
  H      -3.507389     -3.360038      9.036057
  H       0.292268     -3.920285      4.692812
  H       2.771640     -4.019291      4.768750
  H       3.924488     -5.070028      6.745474
  H       0.110681     -5.867540      8.548660
  N      -2.866114     -2.871568      5.036402
  H      -1.862342     -2.710160      4.978365
  H      -3.390877     -2.037503      5.289093
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.916619686796
  N      -3.035002     -3.900135      2.546383
  C      -2.728448     -4.865444      1.503468
  C      -2.141743     -6.072779      2.189691
  N      -3.094868     -6.480598      3.255117
  C      -4.248412     -7.190418      2.642695
  C      -5.447743     -6.941667      3.502790
  N      -5.523332     -5.503533      3.707304
  Mo     -3.748693     -4.517916      4.338157
  N      -2.016524     -5.225005      5.266511
  C      -1.509609     -6.584400      5.077024
  C      -2.465657     -7.383429      4.240194
  H      -1.390099     -7.092637      6.049334
  H      -0.500007     -6.558255      4.627002
  H      -3.266998     -7.797286      4.864362
  H      -1.960643     -8.206551      3.707138
  H      -6.342580     -7.326499      2.994259
  H      -5.379600     -7.492198      4.464369
  H      -4.426783     -6.781336      1.642037
  H      -4.001510     -8.259965      2.548601
  H      -1.995742     -4.461689      0.789065
  H      -3.633568     -5.128302      0.920892
  H      -1.193506     -5.788629      2.662734
  H      -1.967729     -6.921171      1.506922
  C      -2.897979     -2.491891      2.137240
  C      -4.116549     -2.063111      1.259059
  C      -4.118508     -0.605169      0.927137
  S      -3.960493      0.019539     -0.591099
  C      -4.276941      0.348396      2.057146
  O      -4.386684      0.002330      3.228858
  C      -1.536100     -2.207771      1.525266
  C      -1.289490     -2.217376      0.145105
  C      -0.000456     -2.007566     -0.351696
  C       1.073587     -1.791371      0.513571
  C       0.811277     -1.779277      1.878889
  F       1.838451     -1.565039      2.747333
  C      -0.461783     -1.974152      2.395621
  C      -6.899962     -4.988089      3.959248
  C      -7.278871     -3.900349      2.914597
  C      -7.226714     -2.515347      3.502203
  S      -8.338033     -1.313163      3.159522
  C      -6.145260     -2.253352      4.380253
  O      -5.161206     -3.064235      4.494481
  C      -7.964031     -6.067583      4.082870
  C      -8.257846     -6.586730      5.350879
  C      -9.225413     -7.580883      5.508882
  C      -9.920743     -8.079865      4.405661
  C      -9.618951     -7.550513      3.155928
  F     -10.286337     -8.019868      2.065887
  C      -8.663996     -6.559594      2.970984
  C      -1.501871     -4.712144      6.535726
  C      -2.296027     -5.290847      7.757350
  C      -3.733881     -4.937352      7.655582
  S      -4.719305     -5.678995      6.467728
  C      -4.224484     -3.813188      8.423025
  O      -5.351782     -3.306576      8.355881
  C       0.009141     -4.872053      6.626385
  C       0.788105     -4.353176      5.577085
  C       2.177865     -4.431765      5.608385
  C       2.829523     -5.034397      6.690106
  C       2.044490     -5.544864      7.714301
  F       2.654439     -6.142588      8.773392
  C       0.653375     -5.478251      7.708135
  H      -2.974254     -1.905912      3.058822
  H      -5.003658     -2.273140      1.876383
  H      -4.177350     -2.659451      0.339868
  H      -4.311599      1.419313      1.752010
  H      -2.112535     -2.364911     -0.554333
  H       0.171184     -2.008917     -1.429155
  H       2.087104     -1.625058      0.148337
  H      -0.607598     -1.926385      3.474648
  H      -6.881276     -4.512033      4.950272
  H      -6.574655     -3.971310      2.067266
  H      -8.284430     -4.062825      2.510168
  H      -6.114722     -1.315859      4.952818
  H      -7.718493     -6.200724      6.218186
  H      -9.449000     -7.967740      6.504315
  H     -10.685194     -8.850875      4.502767
  H      -8.478481     -6.185967      1.962999
  H      -1.702713     -3.633328      6.582902
  H      -2.147019     -6.380885      7.810415
  H      -1.872904     -4.838173      8.669052
  H      -3.466998     -3.397820      9.137838
  H       0.286934     -3.899418      4.719526
  H       2.763946     -4.019087      4.785259
  H       3.915623     -5.109891      6.742519
  H       0.101009     -5.904900      8.545119
  N      -2.873772     -2.861420      5.055933
  H      -1.870617     -2.692786      5.008072
  H      -3.404009     -2.027715      5.299213
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.918119932253
  N      -3.031219     -3.887970      2.546458
  C      -2.726470     -4.855247      1.504101
  C      -2.142520     -6.066008      2.187842
  N      -3.095252     -6.478076      3.251229
  C      -4.247576     -7.191533      2.641780
  C      -5.441813     -6.952220      3.513671
  N      -5.521749     -5.514333      3.710212
  Mo     -3.751365     -4.513131      4.331941
  N      -2.026776     -5.223355      5.275642
  C      -1.509788     -6.576723      5.071016
  C      -2.469518     -7.376994      4.241486
  H      -1.370874     -7.090247      6.038085
  H      -0.506584     -6.539784      4.607061
  H      -3.274405     -7.779653      4.868933
  H      -1.970488     -8.208422      3.715577
  H      -6.339200     -7.345530      3.016796
  H      -5.358686     -7.493883      4.479143
  H      -4.436987     -6.773927      1.646500
  H      -3.993212     -8.258365      2.537196
  H      -1.992230     -4.453664      0.789669
  H      -3.633273     -5.113614      0.921843
  H      -1.193976     -5.784702      2.661831
  H      -1.968186     -6.911040      1.500775
  C      -2.895975     -2.479237      2.138361
  C      -4.117158     -2.045910      1.268190
  C      -4.123322     -0.585999      0.941059
  S      -3.981583      0.043004     -0.576154
  C      -4.273277      0.364245      2.075452
  O      -4.342756      0.016223      3.249699
  C      -1.538220     -2.199035      1.517626
  C      -1.307152     -2.187668      0.134798
  C      -0.022116     -1.979333     -0.372829
  C       1.063016     -1.785152      0.483742
  C       0.815589     -1.794574      1.851920
  F       1.853603     -1.601359      2.712670
  C      -0.452829     -1.989386      2.379881
  C      -6.900406     -4.991210      3.940019
  C      -7.267350     -3.929477      2.865949
  C      -7.218323     -2.527566      3.412783
  S      -8.317125     -1.331955      3.013657
  C      -6.147004     -2.243446      4.298806
  O      -5.167491     -3.052306      4.445240
  C      -7.962372     -6.070200      4.078323
  C      -8.260279     -6.566140      5.354692
  C      -9.225145     -7.560283      5.527373
  C      -9.913373     -8.083027      4.430841
  C      -9.607044     -7.577290      3.172419
  F     -10.266619     -8.071038      2.088627
  C      -8.654689     -6.586653      2.972747
  C      -1.511552     -4.718783      6.547346
  C      -2.299555     -5.303389      7.769282
  C      -3.732017     -4.923847      7.700887
  S      -4.738351     -5.600826      6.497043
  C      -4.197430     -3.827096      8.524267
  O      -5.319794     -3.307881      8.497029
  C       0.000217     -4.879510      6.635947
  C       0.780840     -4.350141      5.593308
  C       2.170454     -4.433758      5.623183
  C       2.820700     -5.051938      6.696727
  C       2.034250     -5.572095      7.714773
  F       2.642943     -6.184248      8.766471
  C       0.643527     -5.501255      7.709687
  H      -2.963898     -1.897971      3.064442
  H      -5.002024     -2.257682      1.887858
  H      -4.182871     -2.637132      0.346047
  H      -4.304236      1.436440      1.774898
  H      -2.139117     -2.318342     -0.557321
  H       0.137490     -1.964457     -1.452059
  H       2.073495     -1.619591      0.109932
  H      -0.585936     -1.962170      3.461332
  H      -6.889046     -4.493027      4.920033
  H      -6.554723     -4.024367      2.027740
  H      -8.269156     -4.099686      2.455108
  H      -6.123678     -1.293339      4.850207
  H      -7.726943     -6.161350      6.217230
  H      -9.452040     -7.928679      6.529047
  H     -10.675514     -8.854755      4.539499
  H      -8.464684     -6.232773      1.958541
  H      -1.713555     -3.640202      6.597978
  H      -2.168303     -6.396875      7.799458
  H      -1.855565     -4.878327      8.684280
  H      -3.425232     -3.452328      9.245850
  H       0.282042     -3.884639      4.740698
  H       2.756813     -4.013299      4.804334
  H       3.906520     -5.131931      6.747925
  H       0.089915     -5.936037      8.541559
  N      -2.886498     -2.857740      5.074377
  H      -1.884423     -2.681104      5.038587
  H      -3.425239     -2.025960      5.305969
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.919521220109
  N      -3.025476     -3.880423      2.543661
  C      -2.725995     -4.848495      1.500917
  C      -2.146627     -6.065799      2.178230
  N      -3.098614     -6.479480      3.240075
  C      -4.253831     -7.191158      2.635011
  C      -5.440719     -6.958435      3.521872
  N      -5.518461     -5.521669      3.719060
  Mo     -3.752366     -4.516598      4.325419
  N      -2.034638     -5.234831      5.279495
  C      -1.508620     -6.580813      5.054585
  C      -2.474789     -7.378365      4.231450
  H      -1.350840     -7.102965      6.014389
  H      -0.512110     -6.532511      4.577177
  H      -3.281245     -7.771585      4.863072
  H      -1.983783     -8.216973      3.709404
  H      -6.342215     -7.352665      3.033892
  H      -5.346982     -7.498204      4.487135
  H      -4.454496     -6.763366      1.646186
  H      -3.997296     -8.256103      2.517543
  H      -1.990848     -4.449922      0.785417
  H      -3.634698     -5.101902      0.919145
  H      -1.194878     -5.793568      2.650946
  H      -1.977994     -6.906517      1.484375
  C      -2.896768     -2.472400      2.134877
  C      -4.110979     -2.050990      1.248717
  C      -4.139251     -0.590657      0.923591
  S      -3.995566      0.041787     -0.591068
  C      -4.324981      0.357272      2.055266
  O      -4.399493      0.009844      3.229049
  C      -1.537058     -2.185827      1.521108
  C      -1.303021     -2.163059      0.138935
  C      -0.017445     -1.948294     -0.364094
  C       1.065090     -1.758352      0.496333
  C       0.814427     -1.779340      1.863617
  F       1.850527     -1.590693      2.727689
  C      -0.454507     -1.981362      2.387794
  C      -6.896029     -4.985251      3.927498
  C      -7.249518     -3.949215      2.824792
  C      -7.194563     -2.532869      3.332735
  S      -8.277811     -1.339825      2.883145
  C      -6.132129     -2.232544      4.223689
  O      -5.158729     -3.041749      4.405384
  C      -7.961736     -6.057862      4.083327
  C      -8.261989     -6.528361      5.368607
  C      -9.228585     -7.517309      5.559786
  C      -9.915963     -8.060269      4.472829
  C      -9.607211     -7.579930      3.205074
  F     -10.265124     -8.095000      2.130493
  C      -8.653343     -6.594635      2.987145
  C      -1.515864     -4.737063      6.550045
  C      -2.295473     -5.332138      7.772970
  C      -3.721881     -4.928576      7.737883
  S      -4.747970     -5.543625      6.524655
  C      -4.165636     -3.869926      8.624387
  O      -5.279738     -3.336265      8.632157
  C      -0.003067     -4.891674      6.637912
  C       0.779529     -4.343544      5.607310
  C       2.169720     -4.420544      5.643446
  C       2.818243     -5.051804      6.709701
  C       2.029665     -5.591470      7.715792
  F       2.636561     -6.215940      8.761177
  C       0.639190     -5.526984      7.704913
  H      -2.974746     -1.891382      3.060474
  H      -5.003679     -2.278002      1.851391
  H      -4.153825     -2.639449      0.323540
  H      -4.388715      1.426770      1.750948
  H      -2.132822     -2.291455     -0.555892
  H       0.144598     -1.925415     -1.442707
  H       2.075879     -1.587663      0.126103
  H      -0.590613     -1.966336      3.469108
  H      -6.887366     -4.465587      4.895931
  H      -6.533681     -4.072620      1.992904
  H      -8.250418     -4.122305      2.412509
  H      -6.112984     -1.268933      4.751285
  H      -7.729369     -6.107961      6.224016
  H      -9.456982     -7.865850      6.568050
  H     -10.679184     -8.828622      4.595667
  H      -8.461275     -6.261078      1.966557
  H      -1.723745     -3.659810      6.606947
  H      -2.181541     -6.427992      7.776838
  H      -1.829682     -4.935677      8.689571
  H      -3.374284     -3.526692      9.340578
  H       0.283884     -3.866284      4.759507
  H       2.757863     -3.983719      4.835057
  H       3.904069     -5.126783      6.765154
  H       0.084159     -5.976015      8.527849
  N      -2.889363     -2.870177      5.084778
  H      -1.888263     -2.687428      5.056764
  H      -3.435638     -2.040029      5.304128
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.920841265917
  N      -3.023492     -3.866547      2.541285
  C      -2.731822     -4.832533      1.495757
  C      -2.154898     -6.057226      2.163213
  N      -3.103867     -6.473701      3.225209
  C      -4.262118     -7.183509      2.625022
  C      -5.440209     -6.959326      3.527814
  N      -5.517371     -5.524144      3.731432
  Mo     -3.760602     -4.517577      4.319719
  N      -2.046841     -5.242295      5.281658
  C      -1.505642     -6.576389      5.031264
  C      -2.476347     -7.373329      4.213919
  H      -1.326585     -7.109794      5.981508
  H      -0.516236     -6.509971      4.541033
  H      -3.279874     -7.764021      4.850794
  H      -1.990457     -8.215158      3.692153
  H      -6.345401     -7.353270      3.046660
  H      -5.337118     -7.502590      4.489596
  H      -4.474671     -6.745606      1.643184
  H      -4.004006     -8.246541      2.493516
  H      -1.996996     -4.435166      0.778682
  H      -3.641896     -5.082232      0.914111
  H      -1.198795     -5.795267      2.632662
  H      -1.993827     -6.892610      1.461050
  C      -2.894564     -2.459918      2.134770
  C      -4.099656     -2.042558      1.233338
  C      -4.133069     -0.585474      0.896090
  S      -3.996018      0.033096     -0.624567
  C      -4.313878      0.375579      2.017968
  O      -4.360019      0.044722      3.197555
  C      -1.531229     -2.176056      1.525376
  C      -1.292333     -2.150763      0.144013
  C      -0.004800     -1.936057     -0.353843
  C       1.074136     -1.746830      0.511058
  C       0.818310     -1.769656      1.877196
  F       1.851671     -1.579228      2.744173
  C      -0.452207     -1.973803      2.396897
  C      -6.895662     -4.981517      3.917071
  C      -7.242472     -3.975425      2.784976
  C      -7.184074     -2.546972      3.257218
  S      -8.257605     -1.359791      2.764178
  C      -6.133071     -2.229388      4.152978
  O      -5.160785     -3.032912      4.374039
  C      -7.961347     -6.051182      4.095404
  C      -8.258095     -6.494400      5.391094
  C      -9.222671     -7.480602      5.606091
  C      -9.911070     -8.047917      4.532351
  C      -9.605781     -7.594623      3.253805
  F     -10.264398     -8.134814      2.192140
  C      -8.654363     -6.612365      3.012480
  C      -1.525892     -4.751158      6.549950
  C      -2.298356     -5.363476      7.771416
  C      -3.721117     -4.944741      7.765194
  S      -4.763283     -5.502674      6.545045
  C      -4.150447     -3.934715      8.717639
  O      -5.269688     -3.420349      8.784696
  C      -0.012078     -4.896580      6.637696
  C       0.770874     -4.326981      5.620037
  C       2.161875     -4.395780      5.662062
  C       2.810222     -5.040799      6.719429
  C       2.020845     -5.603940      7.712290
  F       2.627119     -6.243193      8.748864
  C       0.630592     -5.547788      7.695814
  H      -2.977540     -1.876270      3.058127
  H      -5.000858     -2.269842      1.823826
  H      -4.130667     -2.635734      0.310681
  H      -4.391587      1.439724      1.698487
  H      -2.119116     -2.277694     -0.554365
  H       0.161394     -1.911682     -1.431770
  H       2.086160     -1.574783      0.144933
  H      -0.594267     -1.961667      3.477662
  H      -6.890805     -4.438863      4.872036
  H      -6.526912     -4.125833      1.957438
  H      -8.243467     -4.155186      2.375330
  H      -6.125191     -1.253676      4.657889
  H      -7.724568     -6.055138      6.236421
  H      -9.448189     -7.807730      6.622092
  H     -10.672672     -8.814784      4.673186
  H      -8.465497     -6.300018      1.984563
  H      -1.742859     -3.676290      6.616865
  H      -2.197028     -6.460219      7.747214
  H      -1.815062     -4.993805      8.689673
  H      -3.351978     -3.644399      9.448899
  H       0.277169     -3.837260      4.778186
  H       2.751782     -3.940743      4.865448
  H       3.896270     -5.109103      6.778465
  H       0.075608     -6.015402      8.508025
  N      -2.906987     -2.881821      5.093514
  H      -1.907302     -2.690255      5.077522
  H      -3.466088     -2.056976      5.298610
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.922006663127
  N      -3.012856     -3.861161      2.541420
  C      -2.733112     -4.823643      1.490386
  C      -2.160651     -6.055300      2.148063
  N      -3.106514     -6.470045      3.213231
  C      -4.269543     -7.175436      2.618104
  C      -5.439174     -6.954489      3.533137
  N      -5.513276     -5.519609      3.745626
  Mo     -3.765592     -4.519883      4.314883
  N      -2.057658     -5.252493      5.283133
  C      -1.498584     -6.572812      5.008520
  C      -2.473473     -7.370806      4.198550
  H      -1.296780     -7.115960      5.948777
  H      -0.517393     -6.486465      4.504789
  H      -3.271299     -7.761391      4.842585
  H      -1.991755     -8.214217      3.675323
  H      -6.348634     -7.345544      3.057471
  H      -5.329855     -7.503112      4.490547
  H      -4.490386     -6.729732      1.641724
  H      -4.014505     -8.238013      2.475822
  H      -1.999526     -4.427873      0.770833
  H      -3.645786     -5.068409      0.910590
  H      -1.199583     -5.803238      2.612325
  H      -2.009517     -6.887319      1.439788
  C      -2.886858     -2.455481      2.135787
  C      -4.087486     -2.046580      1.224765
  C      -4.133600     -0.591663      0.883478
  S      -4.006362      0.022169     -0.640695
  C      -4.320315      0.373672      2.000537
  O      -4.352951      0.050255      3.182532
  C      -1.520994     -2.169141      1.528877
  C      -1.275682     -2.147882      0.148597
  C       0.013460     -1.929550     -0.343850
  C       1.086831     -1.730707      0.525732
  C       0.824541     -1.748313      1.890688
  F       1.853173     -1.545755      2.760528
  C      -0.447181     -1.957935      2.405085
  C      -6.892415     -4.973022      3.904756
  C      -7.228825     -3.998044      2.741876
  C      -7.161994     -2.558359      3.179416
  S      -8.220450     -1.374059      2.641083
  C      -6.125773     -2.225614      4.082705
  O      -5.155814     -3.023005      4.346959
  C      -7.959971     -6.037427      4.108268
  C      -8.253451     -6.450940      5.414576
  C      -9.218320     -7.431254      5.654842
  C      -9.909953     -8.022146      4.595849
  C      -9.607883     -7.598228      3.306571
  F     -10.269677     -8.162185      2.259195
  C      -8.656514     -6.622290      3.040297
  C      -1.539077     -4.766281      6.551878
  C      -2.307230     -5.401177      7.766208
  C      -3.728537     -4.974057      7.782783
  S      -4.784806     -5.476896      6.554650
  C      -4.150408     -4.021085      8.798649
  O      -5.267400     -3.509895      8.902088
  C      -0.024004     -4.899511      6.639377
  C       0.754774     -4.299800      5.636481
  C       2.146617     -4.356376      5.679955
  C       2.799666     -5.019459      6.722751
  C       2.014146     -5.614578      7.700471
  F       2.624541     -6.273063      8.722207
  C       0.623687     -5.570854      7.682445
  H      -2.975735     -1.866719      3.054818
  H      -4.994124     -2.281773      1.805363
  H      -4.106274     -2.641335      0.302685
  H      -4.424515      1.433106      1.672536
  H      -2.097766     -2.280904     -0.554131
  H       0.184993     -1.908856     -1.421041
  H       2.099790     -1.554494      0.164038
  H      -0.597045     -1.940996      3.484731
  H      -6.893501     -4.404353      4.843439
  H      -6.513345     -4.176742      1.920179
  H      -8.230121     -4.182669      2.335080
  H      -6.127376     -1.237103      4.562308
  H      -7.717431     -5.993361      6.248545
  H      -9.441297     -7.734899      6.678667
  H     -10.671888     -8.785022      4.755785
  H      -8.471369     -6.332752      2.004988
  H      -1.766922     -3.694566      6.631724
  H      -2.214650     -6.497517      7.712357
  H      -1.813279     -5.057386      8.688530
  H      -3.337080     -3.755161      9.522706
  H       0.258656     -3.794129      4.805532
  H       2.735084     -3.876712      4.896818
  H       3.886321     -5.077785      6.782082
  H       0.073112     -6.064625      8.481982
  N      -2.920102     -2.894557      5.101142
  H      -1.921188     -2.698053      5.099283
  H      -3.488721     -2.072454      5.290014
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.923027107959
  N      -3.007662     -3.858734      2.540090
  C      -2.741673     -4.817079      1.481898
  C      -2.172715     -6.055187      2.128773
  N      -3.112211     -6.466459      3.201295
  C      -4.281309     -7.167230      2.613785
  C      -5.440551     -6.947498      3.540491
  N      -5.511410     -5.512177      3.763637
  Mo     -3.771635     -4.521427      4.311347
  N      -2.067189     -5.261500      5.279910
  C      -1.490252     -6.567490      4.981632
  C      -2.470333     -7.368032      4.181314
  H      -1.263032     -7.117771      5.911765
  H      -0.519788     -6.460894      4.461150
  H      -3.260505     -7.759545      4.834399
  H      -1.993129     -8.211620      3.654137
  H      -6.355557     -7.335035      3.073062
  H      -5.322507     -7.500505      4.493993
  H      -4.510717     -6.715193      1.642176
  H      -4.030824     -8.229785      2.462749
  H      -2.011257     -4.421732      0.758733
  H      -3.658873     -5.055608      0.906663
  H      -1.205501     -5.811798      2.584378
  H      -2.034273     -6.885297      1.415902
  C      -2.882376     -2.453597      2.130355
  C      -4.068080     -2.058770      1.194912
  C      -4.120857     -0.607172      0.843338
  S      -3.975825     -0.004515     -0.684714
  C      -4.335376      0.365967      1.948273
  O      -4.375692      0.054392      3.133384
  C      -1.509353     -2.159495      1.540055
  C      -1.246665     -2.145421      0.163045
  C       0.046428     -1.917989     -0.315029
  C       1.106366     -1.701317      0.566316
  C       0.827185     -1.710545      1.928051
  F       1.843094     -1.488351      2.807746
  C      -0.448500     -1.930362      2.428145
  C      -6.892156     -4.965376      3.898949
  C      -7.218532     -4.021208      2.707647
  C      -7.139091     -2.571217      3.109782
  S      -8.177470     -1.389001      2.523722
  C      -6.118348     -2.222443      4.021389
  O      -5.151565     -3.011223      4.329103
  C      -7.961169     -6.023535      4.128881
  C      -8.247423     -6.411372      5.444773
  C      -9.213245     -7.384421      5.709565
  C      -9.913404     -7.993189      4.666222
  C      -9.618956     -7.594061      3.367466
  F     -10.289255     -8.175481      2.334969
  C      -8.666655     -6.625970      3.076724
  C      -1.551233     -4.780060      6.552329
  C      -2.311342     -5.439214      7.757651
  C      -3.733201     -5.011367      7.798738
  S      -4.803612     -5.459190      6.563556
  C      -4.151147     -4.121863      8.873942
  O      -5.275376     -3.640690      9.028681
  C      -0.034744     -4.899682      6.637904
  C       0.738215     -4.269515      5.649234
  C       2.130656     -4.316159      5.690412
  C       2.790018     -4.998749      6.716475
  C       2.010320     -5.624255      7.679810
  F       2.626608     -6.302283      8.684905
  C       0.619581     -5.591370      7.663393
  H      -2.988706     -1.856377      3.041355
  H      -4.986019     -2.299550      1.755779
  H      -4.063179     -2.658682      0.275850
  H      -4.449872      1.420405      1.607745
  H      -2.058034     -2.290519     -0.549982
  H       0.231243     -1.903474     -1.390111
  H       2.122019     -1.517110      0.216251
  H      -0.613681     -1.905340      3.505111
  H      -6.899156     -4.369544      4.820001
  H      -6.504056     -4.227281      1.891642
  H      -8.221202     -4.208840      2.305619
  H      -6.126133     -1.221227      4.473859
  H      -7.704960     -5.939972      6.266718
  H      -9.430278     -7.668038      6.740373
  H     -10.676360     -8.750861      4.845055
  H      -8.488980     -6.355571      2.034937
  H      -1.790871     -3.711992      6.645628
  H      -2.223050     -6.534189      7.674624
  H      -1.809828     -5.119889      8.684552
  H      -3.331910     -3.894621      9.604574
  H       0.238115     -3.747308      4.831200
  H       2.716022     -3.813412      4.919727
  H       3.877218     -5.048745      6.773585
  H       0.074779     -6.110747      8.450822
  N      -2.926182     -2.901995      5.109044
  H      -1.927518     -2.704375      5.114952
  H      -3.498063     -2.078361      5.281890
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.923984922146
  N      -3.007243     -3.853169      2.539915
  C      -2.754447     -4.805770      1.473077
  C      -2.185970     -6.048752      2.109318
  N      -3.116836     -6.457521      3.191182
  C      -4.290959     -7.156235      2.612156
  C      -5.440340     -6.938098      3.548766
  N      -5.511891     -5.501819      3.779804
  Mo     -3.779789     -4.515660      4.309874
  N      -2.077475     -5.261337      5.277207
  C      -1.481691     -6.552668      4.956795
  C      -2.464369     -7.358563      4.165075
  H      -1.229270     -7.107590      5.877300
  H      -0.522709     -6.424801      4.419852
  H      -3.246814     -7.752943      4.826054
  H      -1.989505     -8.200308      3.632686
  H      -6.360519     -7.324731      3.091525
  H      -5.311535     -7.491914      4.500389
  H      -4.528329     -6.700441      1.643890
  H      -4.043104     -8.218644      2.455358
  H      -2.028395     -4.408082      0.746493
  H      -3.676898     -5.037462      0.903408
  H      -1.213040     -5.810739      2.555222
  H      -2.059645     -6.878399      1.393886
  C      -2.878835     -2.448255      2.127529
  C      -4.054333     -2.056090      1.179309
  C      -4.099600     -0.606893      0.816442
  S      -3.951922     -0.018370     -0.717677
  C      -4.300085      0.377969      1.913394
  O      -4.328023      0.078668      3.102263
  C      -1.499879     -2.156770      1.549035
  C      -1.222779     -2.157780      0.174864
  C       0.074112     -1.928850     -0.292867
  C       1.123512     -1.695048      0.596564
  C       0.830295     -1.689184      1.955641
  F       1.835740     -1.448666      2.842555
  C      -0.448907     -1.911542      2.444995
  C      -6.896674     -4.961974      3.890813
  C      -7.214219     -4.050652      2.671912
  C      -7.125290     -2.591011      3.036239
  S      -8.141346     -1.415440      2.397258
  C      -6.123275     -2.220852      3.959734
  O      -5.159417     -2.994709      4.313888
  C      -7.962092     -6.017723      4.146897
  C      -8.239255     -6.382432      5.471556
  C      -9.202063     -7.351716      5.759461
  C      -9.908932     -7.979523      4.731767
  C      -9.623866     -7.602703      3.424445
  F     -10.300773     -8.202161      2.406492
  C      -8.674232     -6.639141      3.110348
  C      -1.566570     -4.787697      6.557288
  C      -2.318139     -5.470963      7.750963
  C      -3.742537     -5.049262      7.815281
  S      -4.823894     -5.439970      6.570575
  C      -4.161607     -4.229774      8.945108
  O      -5.289900     -3.771817      9.138345
  C      -0.048788     -4.895863      6.639296
  C       0.716804     -4.235427      5.664059
  C       2.109440     -4.275008      5.697848
  C       2.777020     -4.980252      6.703605
  C       2.005029     -5.635034      7.653464
  F       2.629248     -6.335021      8.638491
  C       0.613737     -5.610084      7.643376
  H      -2.993363     -1.844567      3.033240
  H      -4.978593     -2.291111      1.732574
  H      -4.043976     -2.661996      0.264160
  H      -4.422786      1.428306      1.563208
  H      -2.025711     -2.313766     -0.545571
  H       0.269706     -1.925714     -1.366217
  H       2.141787     -1.508647      0.255063
  H      -0.626025     -1.873017      3.519658
  H      -6.913488     -4.338050      4.792807
  H      -6.498894     -4.281489      1.863348
  H      -8.217492     -4.242979      2.273519
  H      -6.140939     -1.208386      4.385685
  H      -7.691783     -5.896311      6.281554
  H      -9.411708     -7.617311      6.796670
  H     -10.669912     -8.734766      4.928828
  H      -8.504814     -6.386771      2.062645
  H      -1.816960     -3.723424      6.663199
  H      -2.230331     -6.564155      7.641816
  H      -1.813449     -5.174685      8.683800
  H      -3.334791     -4.023797      9.673808
  H       0.210924     -3.694887      4.861807
  H       2.689426     -3.749645      4.938105
  H       3.864840     -5.024784      6.754802
  H       0.075865     -6.154535      8.418957
  N      -2.937859     -2.896363      5.121685
  H      -1.939254     -2.699488      5.136864
  H      -3.511074     -2.070281      5.278377
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.924922066228
  N      -3.002814     -3.856689      2.538027
  C      -2.763607     -4.804661      1.463163
  C      -2.195550     -6.051903      2.090471
  N      -3.118092     -6.454075      3.182521
  C      -4.298916     -7.148937      2.612902
  C      -5.439762     -6.926120      3.556936
  N      -5.508592     -5.487905      3.792042
  Mo     -3.780403     -4.510960      4.308490
  N      -2.083057     -5.264812      5.273410
  C      -1.472923     -6.544728      4.936137
  C      -2.457536     -7.354928      4.151234
  H      -1.200093     -7.101575      5.849083
  H      -0.524492     -6.400487      4.384768
  H      -3.234312     -7.750499      4.818439
  H      -1.985148     -8.195033      3.614087
  H      -6.365801     -7.309952      3.110351
  H      -5.303048     -7.477070      4.509189
  H      -4.540747     -6.692566      1.645686
  H      -4.056624     -8.212465      2.455081
  H      -2.042788     -4.405028      0.732655
  H      -3.692258     -5.028949      0.900844
  H      -1.216466     -5.819252      2.525491
  H      -2.083508     -6.883534      1.375325
  C      -2.878766     -2.451389      2.120544
  C      -4.043118     -2.071700      1.154370
  C      -4.097824     -0.623372      0.788042
  S      -3.936099     -0.038310     -0.746207
  C      -4.331963      0.362795      1.877272
  O      -4.369255      0.069780      3.067557
  C      -1.493793     -2.152461      1.560984
  C      -1.195431     -2.169889      0.191325
  C       0.105714     -1.932293     -0.260485
  C       1.138649     -1.673251      0.640916
  C       0.824360     -1.649831      1.995315
  F       1.813279     -1.385106      2.893885
  C      -0.459380     -1.879854      2.468323
  C      -6.895267     -4.950607      3.880361
  C      -7.200645     -4.072034      2.634977
  C      -7.093031     -2.603650      2.956108
  S      -8.075597     -1.433530      2.256510
  C      -6.108926     -2.211512      3.891258
  O      -5.154447     -2.970270      4.298679
  C      -7.960570     -5.998969      4.163576
  C      -8.228027     -6.340265      5.496597
  C      -9.191486     -7.301080      5.808113
  C      -9.909846     -7.943337      4.797330
  C      -9.634775     -7.589121      3.481775
  F     -10.322883     -8.201674      2.479249
  C      -8.683871     -6.634804      3.143694
  C      -1.577707     -4.799192      6.562724
  C      -2.318893     -5.503915      7.743947
  C      -3.746590     -5.091581      7.831256
  S      -4.836951     -5.420930      6.576880
  C      -4.170559     -4.351158      9.012561
  O      -5.306501     -3.932119      9.246762
  C      -0.058495     -4.895307      6.639647
  C       0.698609     -4.204581      5.678115
  C       2.091136     -4.234433      5.704225
  C       2.768229     -4.960962      6.688876
  C       2.005347     -5.644941      7.624913
  F       2.638812     -6.364873      8.589641
  C       0.613473     -5.629642      7.621926
  H      -3.011215     -1.842810      3.020295
  H      -4.973654     -2.315651      1.693482
  H      -4.013603     -2.678130      0.240040
  H      -4.460744      1.410456      1.521649
  H      -1.985315     -2.343476     -0.539468
  H       0.317222     -1.942276     -1.330773
  H       2.159952     -1.480080      0.312453
  H      -0.653119     -1.825194      3.539374
  H      -6.919128     -4.298471      4.762233
  H      -6.487314     -4.332657      1.833842
  H      -8.206418     -4.262431      2.241802
  H      -6.130450     -1.185564      4.283836
  H      -7.671910     -5.843061      6.293810
  H      -9.392942     -7.548573      6.851429
  H     -10.671805     -8.692342      5.013393
  H      -8.522969     -6.401022      2.090419
  H      -1.838834     -3.738472      6.677621
  H      -2.229922     -6.595234      7.612696
  H      -1.813170     -5.229401      8.682868
  H      -3.343139     -4.178914      9.749347
  H       0.185936     -3.646960      4.892367
  H       2.663849     -3.685396      4.955716
  H       3.856588     -4.998540      6.733913
  H       0.083515     -6.197842      8.386007
  N      -2.935404     -2.891716      5.129574
  H      -1.935946     -2.700573      5.147489
  H      -3.504158     -2.059455      5.270896
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.925901690918
  N      -3.014705     -3.854001      2.535380
  C      -2.786392     -4.797295      1.453401
  C      -2.213674     -6.047929      2.070243
  N      -3.125059     -6.447033      3.172588
  C      -4.312353     -7.139794      2.614325
  C      -5.443420     -6.913903      3.567828
  N      -5.511545     -5.474328      3.805159
  Mo     -3.785410     -4.501851      4.311089
  N      -2.089478     -5.262781      5.266852
  C      -1.467186     -6.532163      4.911583
  C      -2.453766     -7.347586      4.133170
  H      -1.174451     -7.091057      5.816513
  H      -0.529746     -6.372012      4.345979
  H      -3.223845     -7.746894      4.806151
  H      -1.982813     -8.183938      3.589106
  H      -6.375333     -7.296578      3.133668
  H      -5.296735     -7.460285      4.521299
  H      -4.560155     -6.684576      1.647959
  H      -4.073962     -8.204163      2.456380
  H      -2.072473     -4.392970      0.719084
  H      -3.720762     -5.016269      0.898950
  H      -1.228404     -5.819054      2.493123
  H      -2.115407     -6.881052      1.355166
  C      -2.887497     -2.448135      2.111139
  C      -4.025638     -2.080729      1.110308
  C      -4.067828     -0.638698      0.717025
  S      -3.867914     -0.084777     -0.823824
  C      -4.316933      0.371469      1.781002
  O      -4.369997      0.106392      2.977173
  C      -1.491366     -2.145161      1.583815
  C      -1.161275     -2.179419      0.221461
  C       0.147176     -1.935176     -0.204896
  C       1.156670     -1.651369      0.715058
  C       0.810768     -1.608565      2.061288
  F       1.775581     -1.317852      2.977798
  C      -0.480944     -1.844430      2.509028
  C      -6.900905     -4.942494      3.879535
  C      -7.203098     -4.093120      2.614592
  C      -7.078329     -2.619051      2.896712
  S      -8.028170     -1.456214      2.142418
  C      -6.110859     -2.204550      3.842695
  O      -5.164205     -2.942419      4.300767
  C      -7.961732     -5.987803      4.187338
  C      -8.215191     -6.313169      5.527212
  C      -9.175122     -7.269901      5.859700
  C      -9.905174     -7.923642      4.864734
  C      -9.644530     -7.584586      3.542411
  F     -10.343984     -8.207111      2.554137
  C      -8.696498     -6.634968      3.182982
  C      -1.586219     -4.808451      6.565516
  C      -2.311752     -5.534954      7.735362
  C      -3.744647     -5.140524      7.849060
  S      -4.841890     -5.405296      6.586521
  C      -4.176162     -4.490267      9.079558
  O      -5.318169     -4.109805      9.347948
  C      -0.065453     -4.892511      6.634276
  C       0.684061     -4.179051      5.682900
  C       2.076474     -4.203895      5.699922
  C       2.762037     -4.948093      6.665836
  C       2.007378     -5.653324      7.591781
  F       2.648931     -6.390490      8.538284
  C       0.615229     -5.643537      7.597210
  H      -3.045435     -1.833549      3.002334
  H      -4.969793     -2.315685      1.629132
  H      -3.974476     -2.699872      0.205672
  H      -4.440928      1.411061      1.401286
  H      -1.932975     -2.368747     -0.524743
  H       0.382430     -1.958724     -1.269978
  H       2.183116     -1.452204      0.406962
  H      -0.698475     -1.771495      3.574309
  H      -6.929632     -4.268154      4.744752
  H      -6.496831     -4.379588      1.816216
  H      -8.213318     -4.280286      2.230748
  H      -6.139915     -1.167558      4.204710
  H      -7.650348     -5.807293      6.312631
  H      -9.364923     -7.505163      6.908033
  H     -10.664871     -8.669697      5.098016
  H      -8.546960     -6.414463      2.125230
  H      -1.858769     -3.751115      6.687547
  H      -2.217339     -6.624190      7.585483
  H      -1.804370     -5.280178      8.679013
  H      -3.347993     -4.346261      9.821474
  H       0.165544     -3.608653      4.910563
  H       2.642170     -3.638419      4.958677
  H       3.850757     -4.982568      6.703320
  H       0.091993     -6.229288      8.352627
  N      -2.941299     -2.881084      5.138735
  H      -1.941003     -2.695763      5.155460
  H      -3.505825     -2.043161      5.265195
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.926960148384
  N      -3.020465     -3.860320      2.532846
  C      -2.802131     -4.801667      1.446567
  C      -2.223000     -6.052438      2.056751
  N      -3.124271     -6.447748      3.167930
  C      -4.318192     -7.139742      2.621976
  C      -5.443541     -6.904188      3.581159
  N      -5.509204     -5.462358      3.810620
  Mo     -3.779721     -4.494386      4.313770
  N      -2.090514     -5.261174      5.264201
  C      -1.458705     -6.523509      4.897409
  C      -2.444890     -7.345551      4.124074
  H      -1.151473     -7.082581      5.796964
  H      -0.529342     -6.352055      4.321904
  H      -3.210308     -7.747520      4.800935
  H      -1.973003     -8.179221      3.576927
  H      -6.379834     -7.286940      3.157154
  H      -5.291830     -7.441106      4.539196
  H      -4.568941     -6.691280      1.653418
  H      -4.084431     -8.206122      2.470466
  H      -2.095473     -4.394278      0.707543
  H      -3.742195     -5.017960      0.901525
  H      -1.232692     -5.824674      2.468430
  H      -2.135735     -6.888135      1.343462
  C      -2.898485     -2.453419      2.104672
  C      -4.025968     -2.097513      1.088647
  C      -4.074396     -0.658302      0.685283
  S      -3.872503     -0.115568     -0.858449
  C      -4.325505      0.359353      1.741489
  O      -4.361108      0.106742      2.940785
  C      -1.496926     -2.146387      1.596639
  C      -1.140321     -2.204530      0.241288
  C       0.173603     -1.955968     -0.164922
  C       1.162585     -1.642683      0.767969
  C       0.789560     -1.574273      2.105737
  F       1.732222     -1.253479      3.035528
  C      -0.508240     -1.813709      2.533442
  C      -6.897838     -4.925968      3.871801
  C      -7.191956     -4.104057      2.588887
  C      -7.043363     -2.625714      2.828943
  S      -7.952660     -1.471008      2.015454
  C      -6.094207     -2.190250      3.787982
  O      -5.162176     -2.907667      4.302246
  C      -7.960890     -5.963479      4.197666
  C      -8.208495     -6.273959      5.542299
  C      -9.170781     -7.222592      5.889658
  C      -9.910227     -7.882793      4.906002
  C      -9.655894     -7.558147      3.578929
  F     -10.364109     -8.186120      2.600685
  C      -8.704953     -6.616974      3.204449
  C      -1.591133     -4.817155      6.571636
  C      -2.301349     -5.562975      7.729985
  C      -3.739829     -5.190198      7.865601
  S      -4.835476     -5.386570      6.591743
  C      -4.185268     -4.637677      9.138072
  O      -5.334733     -4.300855      9.430487
  C      -0.068880     -4.885670      6.631433
  C       0.669149     -4.147327      5.690134
  C       2.061431     -4.158479      5.698546
  C       2.759637     -4.915388      6.645593
  C       2.016871     -5.645400      7.561578
  F       2.670585     -6.395497      8.489723
  C       0.624563     -5.648544      7.575812
  H      -3.071281     -1.839003      2.993589
  H      -4.973707     -2.335877      1.599771
  H      -3.961938     -2.719522      0.187227
  H      -4.461898      1.394412      1.353810
  H      -1.895857     -2.414463     -0.515653
  H       0.429174     -1.998667     -1.224710
  H       2.192705     -1.439161      0.475521
  H      -0.745962     -1.717259      3.592854
  H      -6.927807     -4.233611      4.722666
  H      -6.495885     -4.422608      1.793699
  H      -8.207561     -4.281352      2.213597
  H      -6.129824     -1.141542      4.114829
  H      -7.636871     -5.763478      6.319654
  H      -9.355174     -7.446394      6.941481
  H     -10.671966     -8.622678      5.151775
  H      -8.560115     -6.409190      2.143470
  H      -1.876229     -3.762960      6.696446
  H      -2.199196     -6.650394      7.567017
  H      -1.793667     -5.325107      8.678040
  H      -3.362560     -4.530564      9.891991
  H       0.141611     -3.568012      4.930622
  H       2.615756     -3.572509      4.964466
  H       3.848812     -4.940683      6.675910
  H       0.111144     -6.252590      8.323262
  N      -2.937352     -2.872220      5.141226
  H      -1.935161     -2.696628      5.158118
  H      -3.495560     -2.028066      5.254828
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.928041509692
  N      -3.036005     -3.863220      2.529417
  C      -2.827094     -4.804895      1.441759
  C      -2.240277     -6.055048      2.045316
  N      -3.129928     -6.449036      3.164625
  C      -4.331039     -7.140361      2.632805
  C      -5.449974     -6.893017      3.598251
  N      -5.510832     -5.450141      3.817132
  Mo     -3.774580     -4.486888      4.318673
  N      -2.091913     -5.257746      5.260295
  C      -1.453393     -6.513994      4.882266
  C      -2.440633     -7.342969      4.116076
  H      -1.132839     -7.073900      5.776505
  H      -0.531304     -6.333077      4.298182
  H      -3.199408     -7.748860      4.798097
  H      -1.967027     -8.174324      3.566995
  H      -6.390366     -7.275879      3.182832
  H      -5.294326     -7.422239      4.559796
  H      -4.586442     -6.700248      1.661974
  H      -4.102891     -8.209104      2.488851
  H      -2.127548     -4.395831      0.697318
  H      -3.771987     -5.021873      0.906131
  H      -1.244797     -5.828659      2.445126
  H      -2.162857     -6.891217      1.331382
  C      -2.911576     -2.456187      2.096053
  C      -4.015641     -2.116871      1.050931
  C      -4.066258     -0.684905      0.623454
  S      -3.843305     -0.169321     -0.926138
  C      -4.341092      0.350747      1.655776
  O      -4.376276      0.125557      2.860391
  C      -1.500482     -2.146552      1.615955
  C      -1.109054     -2.228519      0.270930
  C       0.212421     -1.976574     -0.106632
  C       1.174596     -1.633304      0.844038
  C       0.766032     -1.537680      2.169211
  F       1.679731     -1.183220      3.115799
  C      -0.540251     -1.780672      2.569187
  C      -6.896072     -4.904843      3.875571
  C      -7.190998     -4.099627      2.584461
  C      -7.016727     -2.620188      2.794336
  S      -7.891338     -1.469449      1.937121
  C      -6.079373     -2.170999      3.760183
  O      -5.161317     -2.869485      4.323777
  C      -7.960549     -5.938636      4.212155
  C      -8.199933     -6.245443      5.559173
  C      -9.162143     -7.190822      5.915593
  C      -9.909770     -7.851781      4.938666
  C      -9.663268     -7.531498      3.609089
  F     -10.378946     -8.160293      2.637032
  C      -8.712441     -6.593467      3.225864
  C      -1.592023     -4.823317      6.572547
  C      -2.285767     -5.589347      7.721797
  C      -3.730718     -5.244511      7.876061
  S      -4.821275     -5.374341      6.593417
  C      -4.191825     -4.796982      9.184403
  O      -5.348598     -4.505141      9.493102
  C      -0.068642     -4.876000      6.622385
  C       0.658875     -4.123668      5.684801
  C       2.051473     -4.123520      5.686169
  C       2.760796     -4.883747      6.621685
  C       2.028403     -5.629223      7.533782
  F       2.692717     -6.384480      8.450182
  C       0.636567     -5.643452      7.555358
  H      -3.104826     -1.839646      2.978552
  H      -4.973459     -2.354512      1.543800
  H      -3.927650     -2.749081      0.158890
  H      -4.491077      1.374743      1.244238
  H      -1.843675     -2.458137     -0.500765
  H       0.495156     -2.038712     -1.158527
  H       2.209660     -1.425391      0.573086
  H      -0.805566     -1.658527      3.619474
  H      -6.920947     -4.205666      4.720423
  H      -6.514723     -4.447092      1.784059
  H      -8.214990     -4.262394      2.224634
  H      -6.121473     -1.112444      4.054478
  H      -7.621983     -5.735520      6.332127
  H      -9.339675     -7.411601      6.969216
  H     -10.671398     -8.589209      5.192005
  H      -8.573319     -6.390384      2.163230
  H      -1.889697     -3.772427      6.700898
  H      -2.171916     -6.674595      7.548441
  H      -1.776051     -5.363596      8.671913
  H      -3.374728     -4.727900      9.948519
  H       0.124156     -3.543505      4.930829
  H       2.595688     -3.525758      4.954033
  H       3.850250     -4.901076      6.646041
  H       0.131914     -6.258304      8.299653
  N      -2.934163     -2.865397      5.137748
  H      -1.930386     -2.698546      5.150861
  H      -3.487333     -2.016315      5.238853
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.929023180814
  N      -3.047202     -3.869114      2.525647
  C      -2.849105     -4.813159      1.438273
  C      -2.255499     -6.061281      2.037122
  N      -3.132901     -6.455349      3.164495
  C      -4.339175     -7.149232      2.647756
  C      -5.452538     -6.889738      3.617835
  N      -5.510490     -5.445828      3.821635
  Mo     -3.768597     -4.485914      4.321002
  N      -2.093238     -5.255313      5.258425
  C      -1.445299     -6.503803      4.870922
  C      -2.432138     -7.341854      4.114019
  H      -1.110471     -7.063467      5.760097
  H      -0.530318     -6.312390      4.279286
  H      -3.182856     -7.751957      4.802531
  H      -1.954925     -8.172176      3.566273
  H      -6.394810     -7.276584      3.209777
  H      -5.292275     -7.411680      4.582628
  H      -4.601267     -6.718788      1.674472
  H      -4.114718     -8.220012      2.512587
  H      -2.156114     -4.406010      0.686921
  H      -3.798605     -5.033083      0.912468
  H      -1.255615     -5.834667      2.425596
  H      -2.184713     -6.896326      1.320910
  C      -2.917163     -2.461749      2.091542
  C      -4.010200     -2.127460      1.036349
  C      -4.062419     -0.699296      0.598121
  S      -3.838152     -0.197518     -0.956256
  C      -4.328598      0.345533      1.622851
  O      -4.334912      0.135345      2.830792
  C      -1.501378     -2.152601      1.622421
  C      -1.092045     -2.249960      0.283621
  C       0.233162     -1.996478     -0.078869
  C       1.180525     -1.632963      0.879766
  C       0.752803     -1.517834      2.196944
  F       1.649409     -1.137560      3.150093
  C      -0.557514     -1.763786      2.582680
  C      -6.890843     -4.888154      3.875619
  C      -7.182467     -4.098706      2.575487
  C      -6.981734     -2.618555      2.757040
  S      -7.823346     -1.472949      1.857092
  C      -6.060609     -2.158144      3.731300
  O      -5.159405     -2.841288      4.341939
  C      -7.962041     -5.914000      4.221004
  C      -8.198824     -6.213255      5.570117
  C      -9.165054     -7.151870      5.934610
  C      -9.919093     -7.813441      4.962903
  C      -9.675108     -7.500849      3.631052
  F     -10.396918     -8.130967      2.664293
  C      -8.720712     -6.569481      3.240421
  C      -1.596459     -4.825590      6.573664
  C      -2.277344     -5.613822      7.713529
  C      -3.729119     -5.299977      7.877755
  S      -4.810488     -5.367882      6.585970
  C      -4.208493     -4.963381      9.213894
  O      -5.373949     -4.723417      9.532673
  C      -0.072305     -4.858105      6.618819
  C       0.643192     -4.094081      5.682324
  C       2.036197     -4.077093      5.679490
  C       2.757744     -4.831669      6.609349
  C       2.036898     -5.590617      7.520565
  F       2.713263     -6.342198      8.430889
  C       0.645836     -5.621892      7.546218
  H      -3.115358     -1.845208      2.972197
  H      -4.973012     -2.362858      1.521565
  H      -3.913351     -2.764658      0.148852
  H      -4.497134      1.362438      1.200716
  H      -1.815593     -2.490573     -0.495441
  H       0.530774     -2.071420     -1.125848
  H       2.217634     -1.422049      0.619115
  H      -0.839608     -1.622413      3.626289
  H      -6.909335     -4.182261      4.714379
  H      -6.526776     -4.476720      1.771476
  H      -8.214106     -4.246888      2.230620
  H      -6.108899     -1.091036      3.993918
  H      -7.615667     -5.704089      6.339665
  H      -9.340187     -7.366827      6.989815
  H     -10.683697     -8.545702      5.222419
  H      -8.583652     -6.372749      2.176304
  H      -1.908925     -3.779541      6.709075
  H      -2.147402     -6.695788      7.528889
  H      -1.767365     -5.395818      8.665420
  H      -3.397034     -4.933010      9.986344
  H       0.100928     -3.519492      4.929411
  H       2.569769     -3.469789      4.947071
  H       3.847406     -4.836099      6.630576
  H       0.151483     -6.246100      8.289581
  N      -2.932308     -2.864534      5.131390
  H      -1.927579     -2.703337      5.149563
  H      -3.484191     -2.013333      5.222070
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.929905697954
  N      -3.061303     -3.868879      2.522477
  C      -2.877092     -4.816158      1.435707
  C      -2.278100     -6.063840      2.029668
  N      -3.141324     -6.457684      3.167158
  C      -4.352624     -7.154260      2.666901
  C      -5.459127     -6.881675      3.641081
  N      -5.513045     -5.437068      3.830112
  Mo     -3.763829     -4.482213      4.325372
  N      -2.092820     -5.249560      5.255622
  C      -1.437219     -6.490258      4.857393
  C      -2.426725     -7.336465      4.113012
  H      -1.085769     -7.049390      5.740508
  H      -0.531094     -6.289037      4.255559
  H      -3.167357     -7.750234      4.810401
  H      -1.948155     -8.166337      3.565366
  H      -6.403897     -7.272250      3.241297
  H      -5.293106     -7.397771      4.608286
  H      -4.622402     -6.733436      1.691371
  H      -4.132138     -8.226981      2.540684
  H      -2.191218     -4.412799      0.675615
  H      -3.832275     -5.038109      0.921250
  H      -1.273188     -5.837716      2.405331
  H      -2.215167     -6.897187      1.310476
  C      -2.917659     -2.463180      2.086394
  C      -3.996890     -2.130727      1.018907
  C      -4.050831     -0.704938      0.574000
  S      -3.818067     -0.211043     -0.982543
  C      -4.330390      0.344704      1.590191
  O      -4.323740      0.146722      2.800354
  C      -1.495681     -2.162210      1.628460
  C      -1.069925     -2.282819      0.296858
  C       0.259643     -2.034720     -0.052983
  C       1.194439     -1.651789      0.910694
  C       0.750058     -1.512054      2.219820
  F       1.633268     -1.108782      3.176036
  C      -0.564590     -1.754420      2.593640
  C      -6.889669     -4.872020      3.882263
  C      -7.180999     -4.088432      2.579284
  C      -6.956954     -2.609221      2.744427
  S      -7.771924     -1.465292      1.813600
  C      -6.046573     -2.142397      3.722574
  O      -5.160682     -2.815469      4.368646
  C      -7.963749     -5.895890      4.229007
  C      -8.201813     -6.193164      5.578268
  C      -9.169009     -7.130848      5.943709
  C      -9.922045     -7.793677      4.971884
  C      -9.676204     -7.483623      3.639816
  F     -10.397014     -8.115902      2.673390
  C      -8.721232     -6.553144      3.248723
  C      -1.598938     -4.822680      6.573203
  C      -2.269320     -5.630195      7.705589
  C      -3.728109     -5.348079      7.873052
  S      -4.802807     -5.359893      6.575151
  C      -4.224179     -5.118040      9.226699
  O      -5.397875     -4.931231      9.551076
  C      -0.074448     -4.837792      6.614943
  C       0.630068     -4.068851      5.674635
  C       2.023358     -4.037563      5.667595
  C       2.755589     -4.781639      6.596862
  C       2.045216     -5.546727      7.512054
  F       2.732403     -6.289360      8.421272
  C       0.654998     -5.592805      7.541511
  H      -3.118668     -1.842880      2.963185
  H      -4.966203     -2.365128      1.491641
  H      -3.888293     -2.771713      0.135397
  H      -4.519754      1.353714      1.157920
  H      -1.783739     -2.535729     -0.487467
  H       0.571024     -2.128030     -1.094519
  H       2.234288     -1.443893      0.658502
  H      -0.862005     -1.591798      3.629817
  H      -6.905085     -4.164559      4.719294
  H      -6.547038     -4.487801      1.768141
  H      -8.220268     -4.222635      2.251259
  H      -6.096243     -1.069122      3.960848
  H      -7.619114     -5.684336      6.348356
  H      -9.345256     -7.344091      6.999068
  H     -10.687212     -8.525340      5.231701
  H      -8.582526     -6.358665      2.184394
  H      -1.924200     -3.781904      6.718628
  H      -2.120432     -6.708522      7.512271
  H      -1.761489     -5.413957      8.659029
  H      -3.416834     -5.121384     10.003902
  H       0.081266     -3.503274      4.919531
  H       2.548053     -3.427014      4.931396
  H       3.845326     -4.774816      6.615217
  H       0.170186     -6.221331      8.287611
  N      -2.927605     -2.860505      5.126405
  H      -1.922284     -2.704459      5.153965
  H      -3.478360     -2.007615      5.208980
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.930750265425
  N      -3.073406     -3.870035      2.520680
  C      -2.905504     -4.821093      1.434607
  C      -2.298052     -6.066952      2.023681
  N      -3.144571     -6.461810      3.172664
  C      -4.358117     -7.165241      2.688870
  C      -5.459866     -6.881424      3.665020
  N      -5.513509     -5.435405      3.837803
  Mo     -3.758765     -4.483562      4.330731
  N      -2.089715     -5.245116      5.255974
  C      -1.423623     -6.476098      4.847163
  C      -2.413668     -7.331284      4.114333
  H      -1.054259     -7.033548      5.723992
  H      -0.527257     -6.263063      4.234896
  H      -3.143666     -7.749891      4.820293
  H      -1.932818     -8.159667      3.566072
  H      -6.405178     -7.278903      3.273538
  H      -5.287340     -7.389945      4.635479
  H      -4.635854     -6.755322      1.710628
  H      -4.137781     -8.239053      2.572679
  H      -2.229720     -4.422847      0.663016
  H      -3.867909     -5.046001      0.934984
  H      -1.288344     -5.838478      2.384914
  H      -2.242080     -6.898858      1.302134
  C      -2.915285     -2.466226      2.084624
  C      -3.989950     -2.125766      1.016838
  C      -4.039976     -0.699677      0.573027
  S      -3.804487     -0.206110     -0.983841
  C      -4.311309      0.351901      1.589917
  O      -4.279476      0.159360      2.800586
  C      -1.491214     -2.174904      1.625972
  C      -1.064500     -2.308449      0.296223
  C       0.266260     -2.067005     -0.053963
  C       1.200310     -1.676346      0.907179
  C       0.754446     -1.521266      2.214191
  F       1.637041     -1.107481      3.166308
  C      -0.560940     -1.758430      2.588638
  C      -6.887522     -4.864525      3.886535
  C      -7.175230     -4.083280      2.581361
  C      -6.930334     -2.605568      2.732833
  S      -7.721929     -1.464242      1.774579
  C      -6.032095     -2.133228      3.716572
  O      -5.163600     -2.801586      4.391805
  C      -7.967547     -5.883088      4.231831
  C      -8.211575     -6.177437      5.580501
  C      -9.183987     -7.110714      5.943950
  C      -9.936106     -7.771646      4.970068
  C      -9.684305     -7.464245      3.638529
  F     -10.404508     -8.095344      2.670548
  C      -8.724359     -6.538254      3.249617
  C      -1.602601     -4.818895      6.576323
  C      -2.264170     -5.642757      7.702095
  C      -3.729617     -5.392442      7.865388
  S      -4.797974     -5.353928      6.562413
  C      -4.243108     -5.261748      9.226304
  O      -5.424492     -5.126641      9.549560
  C      -0.078183     -4.815579      6.618224
  C       0.615796     -4.046332      5.670430
  C       2.008902     -3.998700      5.661242
  C       2.750938     -4.725369      6.596109
  C       2.050751     -5.491161      7.518989
  F       2.748098     -6.217287      8.433460
  C       0.661394     -5.554080      7.550039
  H      -3.109725     -1.843662      2.961180
  H      -4.962404     -2.354734      1.485634
  H      -3.882747     -2.767493      0.133653
  H      -4.516286      1.357115      1.156178
  H      -1.778020     -2.564759     -0.487320
  H       0.579458     -2.170868     -1.093943
  H       2.240782     -1.473123      0.653789
  H      -0.862031     -1.583446      3.621612
  H      -6.901836     -4.154802      4.721826
  H      -6.559503     -4.499227      1.764732
  H      -8.220816     -4.204972      2.268024
  H      -6.079561     -1.055608      3.936581
  H      -7.629370     -5.671088      6.352477
  H      -9.364733     -7.321927      6.998903
  H     -10.705191     -8.499922      5.227801
  H      -8.581051     -6.345244      2.185638
  H      -1.941411     -3.784167      6.731829
  H      -2.093360     -6.717121      7.503211
  H      -1.762875     -5.422983      8.658001
  H      -3.440840     -5.292461     10.007962
  H       0.060705     -3.495013      4.909388
  H       2.525595     -3.389292      4.918509
  H       3.840520     -4.705625      6.613483
  H       0.185797     -6.182630      8.302111
  N      -2.920342     -2.859389      5.123193
  H      -1.915278     -2.704615      5.160730
  H      -3.471745     -2.006155      5.199838
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.931603663763
  N      -3.086689     -3.867612      2.518980
  C      -2.937615     -4.823001      1.434164
  C      -2.320823     -6.067260      2.018029
  N      -3.149435     -6.462541      3.179804
  C      -4.364938     -7.173748      2.712864
  C      -5.462354     -6.878427      3.690275
  N      -5.515429     -5.430718      3.845854
  Mo     -3.753626     -4.482858      4.337682
  N      -2.083199     -5.239610      5.255492
  C      -1.408795     -6.461578      4.835381
  C      -2.401619     -7.324010      4.115067
  H      -1.020522     -7.016826      5.705297
  H      -0.523787     -6.237945      4.210386
  H      -3.120849     -7.746335      4.830181
  H      -1.921271     -8.150949      3.563982
  H      -6.408676     -7.282658      3.308363
  H      -5.283114     -7.377613      4.664724
  H      -4.650100     -6.775946      1.731436
  H      -4.143919     -8.248389      2.607891
  H      -2.274536     -4.430839      0.648641
  H      -3.908843     -5.050219      0.952843
  H      -1.306139     -5.835861      2.363393
  H      -2.273070     -6.898799      1.295495
  C      -2.912745     -2.467893      2.080465
  C      -3.981659     -2.120485      1.009722
  C      -4.030248     -0.692828      0.571844
  S      -3.784643     -0.191202     -0.980992
  C      -4.306792      0.355346      1.591814
  O      -4.259293      0.163290      2.801883
  C      -1.486184     -2.188651      1.622154
  C      -1.059470     -2.337899      0.294425
  C       0.272915     -2.107315     -0.057385
  C       1.207943     -1.712069      0.900345
  C       0.762349     -1.540791      2.205699
  F       1.647443     -1.121885      3.152922
  C      -0.554210     -1.767487      2.581695
  C      -6.887805     -4.857759      3.893513
  C      -7.174928     -4.068423      2.592411
  C      -6.915109     -2.592989      2.741312
  S      -7.692683     -1.450414      1.769671
  C      -6.022100     -2.120031      3.727774
  O      -5.168157     -2.791864      4.417787
  C      -7.970639     -5.875129      4.231297
  C      -8.221748     -6.172853      5.577757
  C      -9.197408     -7.105656      5.933572
  C      -9.945264     -7.762796      4.953937
  C      -9.685777     -7.452421      3.624557
  F     -10.401835     -8.080567      2.651349
  C      -8.722628     -6.526956      3.243067
  C      -1.602375     -4.813497      6.578055
  C      -2.257166     -5.648203      7.699472
  C      -3.728317     -5.426124      7.854092
  S      -4.793875     -5.340449      6.548990
  C      -4.257636     -5.380543      9.214299
  O      -5.445098     -5.289015      9.532483
  C      -0.078122     -4.795550      6.621702
  C       0.608858     -4.032659      5.663377
  C       2.001455     -3.971157      5.654807
  C       2.749609     -4.676596      6.601006
  C       2.056393     -5.435734      7.534377
  F       2.760104     -6.140883      8.460093
  C       0.667659     -5.512626      7.564601
  H      -3.102393     -1.840861      2.955209
  H      -4.957115     -2.348325      1.471922
  H      -3.872107     -2.760482      0.125501
  H      -4.526970      1.358045      1.160086
  H      -1.773610     -2.597323     -0.487375
  H       0.586852     -2.223417     -1.095804
  H       2.249663     -1.517454      0.645425
  H      -0.857267     -1.581022      3.611905
  H      -6.903518     -4.150158      4.731124
  H      -6.574890     -4.489253      1.766992
  H      -8.226215     -4.179534      2.294001
  H      -6.061961     -1.040383      3.940054
  H      -7.642591     -5.670186      6.354299
  H      -9.383841     -7.319503      6.986954
  H     -10.716757     -8.490720      5.205197
  H      -8.572789     -6.331076      2.180578
  H      -1.952243     -3.783906      6.741939
  H      -2.064493     -6.719140      7.500107
  H      -1.765582     -5.419884      8.658174
  H      -3.461350     -5.436691     10.000462
  H       0.049638     -3.498844      4.893073
  H       2.513582     -3.368302      4.903840
  H       3.838893     -4.645862      6.619418
  H       0.198435     -6.135366      8.325489
  N      -2.909595     -2.856510      5.119971
  H      -1.905217     -2.701534      5.167849
  H      -3.461740     -2.003081      5.191616
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.932452895497
  N      -3.099224     -3.865055      2.520090
  C      -2.970108     -4.823886      1.435860
  C      -2.340090     -6.065829      2.012652
  N      -3.149730     -6.462416      3.187727
  C      -4.366276     -7.183335      2.736713
  C      -5.460565     -6.878727      3.715017
  N      -5.514742     -5.428692      3.853780
  Mo     -3.749322     -4.484512      4.347770
  N      -2.074667     -5.236836      5.258292
  C      -1.390470     -6.448368      4.825402
  C      -2.384546     -7.317821      4.114561
  H      -0.983074     -7.001264      5.687817
  H      -0.517909     -6.212004      4.187575
  H      -3.093641     -7.745053      4.837193
  H      -1.904998     -8.141501      3.557973
  H      -6.407602     -7.289646      3.342824
  H      -5.275156     -7.366006      4.694456
  H      -4.658083     -6.798446      1.751895
  H      -4.142328     -8.258227      2.643271
  H      -2.323588     -4.436140      0.634794
  H      -3.951236     -5.054157      0.976412
  H      -1.320643     -5.830144      2.340915
  H      -2.301239     -6.898377      1.290890
  C      -2.913527     -2.469229      2.080114
  C      -3.983481     -2.110876      1.013006
  C      -4.027456     -0.681222      0.581767
  S      -3.777706     -0.171861     -0.967154
  C      -4.302303      0.365352      1.605350
  O      -4.236978      0.175240      2.814601
  C      -1.486985     -2.203073      1.615127
  C      -1.068100     -2.363074      0.286284
  C       0.264489     -2.145835     -0.073741
  C       1.207127     -1.753758      0.877209
  C       0.769545     -1.571020      2.184014
  F       1.663878     -1.155375      3.123796
  C      -0.546750     -1.783866      2.567693
  C      -6.885934     -4.854115      3.896018
  C      -7.167075     -4.056301      2.597732
  C      -6.895239     -2.583109      2.745079
  S      -7.655083     -1.439444      1.759193
  C      -6.009815     -2.110421      3.738620
  O      -5.172728     -2.789351      4.440706
  C      -7.972986     -5.868385      4.224785
  C      -8.233792     -6.168055      5.568869
  C      -9.214653     -7.098441      5.915960
  C      -9.958015     -7.751157      4.930166
  C      -9.688468     -7.439070      3.603119
  F     -10.399961     -8.063290      2.624061
  C      -8.719879     -6.516083      3.229817
  C      -1.600641     -4.811056      6.583220
  C      -2.248798     -5.652776      7.701285
  C      -3.724774     -5.455539      7.847203
  S      -4.789561     -5.323705      6.543837
  C      -4.268742     -5.486910      9.201577
  O      -5.460708     -5.432659      9.512298
  C      -0.076552     -4.778922      6.629453
  C       0.605270     -4.025745      5.659188
  C       1.996771     -3.948947      5.653623
  C       2.749426     -4.629242      6.614970
  C       2.061846     -5.378576      7.559695
  F       2.769892     -6.058786      8.500632
  C       0.673612     -5.470276      7.587112
  H      -3.094313     -1.839203      2.954870
  H      -4.959032     -2.335958      1.476099
  H      -3.879828     -2.747788      0.125897
  H      -4.535579      1.366035      1.176161
  H      -1.787822     -2.620192     -0.490895
  H       0.572521     -2.270242     -1.112919
  H       2.249330     -1.569871      0.616440
  H      -0.844753     -1.589762      3.597920
  H      -6.905780     -4.147132      4.734877
  H      -6.575427     -4.479078      1.767499
  H      -8.221680     -4.157720      2.307277
  H      -6.039045     -1.029796      3.947143
  H      -7.657952     -5.669030      6.350158
  H      -9.408626     -7.313900      6.967637
  H     -10.733519     -8.477151      5.174311
  H      -8.561465     -6.318208      2.169004
  H      -1.961308     -3.785678      6.750908
  H      -2.036120     -6.720993      7.505155
  H      -1.769143     -5.414824      8.663505
  H      -3.479689     -5.566501      9.992900
  H       0.042525     -3.512821      4.877568
  H       2.505517     -3.354470      4.893853
  H       3.838231     -4.586387      6.636127
  H       0.209458     -6.084069      8.358262
  N      -2.898172     -2.855116      5.119665
  H      -1.894909     -2.696968      5.175138
  H      -3.453066     -2.003062      5.189457
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.933273590062
  N      -3.113167     -3.860148      2.518553
  C      -3.005411     -4.823410      1.436567
  C      -2.359476     -6.061170      2.006451
  N      -3.150008     -6.458767      3.194848
  C      -4.366958     -7.191046      2.759455
  C      -5.458611     -6.877541      3.738780
  N      -5.515330     -5.424892      3.857614
  Mo     -3.745969     -4.481981      4.356166
  N      -2.065137     -5.230908      5.259304
  C      -1.372529     -6.433110      4.814125
  C      -2.368200     -7.309396      4.112524
  H      -0.946598     -6.982897      5.669183
  H      -0.513189     -6.184858      4.162953
  H      -3.067802     -7.740514      4.842280
  H      -1.890744     -8.129572      3.549352
  H      -6.406333     -7.296123      3.377656
  H      -5.266582     -7.349037      4.724393
  H      -4.664701     -6.821699      1.770508
  H      -4.138636     -8.265918      2.679742
  H      -2.379132     -4.440117      0.617944
  H      -3.997482     -5.057878      1.003399
  H      -1.336037     -5.819388      2.317576
  H      -2.328961     -6.896741      1.288001
  C      -2.913797     -2.469336      2.075226
  C      -3.984417     -2.099331      1.011625
  C      -4.024642     -0.666405      0.593385
  S      -3.766494     -0.140164     -0.947271
  C      -4.296950      0.372207      1.627066
  O      -4.213994      0.176402      2.834062
  C      -1.486532     -2.220017      1.603806
  C      -1.075944     -2.389752      0.273530
  C       0.257523     -2.191148     -0.094173
  C       1.209536     -1.808728      0.850859
  C       0.780701     -1.615686      2.159179
  F       1.685825     -1.209944      3.092930
  C      -0.536203     -1.809038      2.550009
  C      -6.886038     -4.851014      3.899361
  C      -7.169367     -4.036634      2.610993
  C      -6.896300     -2.564937      2.767029
  S      -7.655863     -1.416549      1.786805
  C      -6.008778     -2.097726      3.763011
  O      -5.180393     -2.789983      4.460801
  C      -7.973572     -5.867008      4.215075
  C      -8.239180     -6.178204      5.555570
  C      -9.221613     -7.110998      5.890703
  C      -9.961823     -7.754624      4.896841
  C      -9.687144     -7.431413      3.573367
  F     -10.395315     -8.046807      2.586596
  C      -8.716586     -6.505945      3.211426
  C      -1.596329     -4.806025      6.585709
  C      -2.240445     -5.650422      7.700966
  C      -3.719959     -5.472081      7.837453
  S      -4.785493     -5.294484      6.538877
  C      -4.277577     -5.564089      9.182569
  O      -5.472997     -5.536990      9.483813
  C      -0.072321     -4.763848      6.636399
  C       0.609934     -4.028124      5.652546
  C       2.000188     -3.938554      5.654844
  C       2.752063     -4.589089      6.637711
  C       2.064874     -5.321290      7.595063
  F       2.771439     -5.972489      8.557523
  C       0.676940     -5.424781      7.615418
  H      -3.085892     -1.835668      2.949551
  H      -4.958360     -2.325489      1.476464
  H      -3.885612     -2.729165      0.118954
  H      -4.540542      1.374331      1.207244
  H      -1.802202     -2.640358     -0.499397
  H       0.558637     -2.323001     -1.134395
  H       2.252979     -1.639631      0.585182
  H      -0.827096     -1.608065      3.580886
  H      -6.909948     -4.150607      4.744329
  H      -6.583540     -4.449925      1.771837
  H      -8.226747     -4.133232      2.328866
  H      -6.027510     -1.018459      3.978727
  H      -7.665425     -5.686079      6.342766
  H      -9.419305     -7.335592      6.939769
  H     -10.738676     -8.482186      5.131545
  H      -8.553056     -6.298654      2.153253
  H      -1.964493     -3.782618      6.752120
  H      -2.011123     -6.717126      7.513189
  H      -1.774418     -5.401657      8.667126
  H      -3.497334     -5.666425      9.980040
  H       0.046803     -3.540806      4.855124
  H       2.509792     -3.357876      4.885288
  H       3.840247     -4.535921      6.664949
  H       0.213460     -6.023335      8.398667
  N      -2.891042     -2.849480      5.115348
  H      -1.889221     -2.686192      5.178776
  H      -3.450059     -1.999908      5.183892
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.934013032980
  N      -3.126969     -3.859200      2.522391
  C      -3.040643     -4.825517      1.440751
  C      -2.377760     -6.060668      2.000368
  N      -3.148614     -6.459773      3.202193
  C      -4.367964     -7.201139      2.784014
  C      -5.454389     -6.877152      3.766247
  N      -5.510912     -5.421784      3.865981
  Mo     -3.740708     -4.483763      4.367844
  N      -2.056561     -5.231211      5.262926
  C      -1.354462     -6.422717      4.803533
  C      -2.350104     -7.307075      4.109781
  H      -0.909804     -6.969858      5.650348
  H      -0.509135     -6.160316      4.139798
  H      -3.039427     -7.743693      4.846083
  H      -1.873399     -8.122374      3.539345
  H      -6.404436     -7.300290      3.416872
  H      -5.255761     -7.332785      4.757515
  H      -4.672525     -6.847149      1.791717
  H      -4.137707     -8.276430      2.717826
  H      -2.436274     -4.443045      0.605908
  H      -4.043054     -5.064377      1.034668
  H      -1.350301     -5.813956      2.293849
  H      -2.356865     -6.898925      1.284846
  C      -2.922292     -2.470792      2.076348
  C      -3.995050     -2.095764      1.015890
  C      -4.034357     -0.662104      0.601372
  S      -3.767457     -0.131115     -0.935349
  C      -4.312445      0.375357      1.635136
  O      -4.219904      0.183997      2.842089
  C      -1.494977     -2.232798      1.599212
  C      -1.088868     -2.409157      0.268164
  C       0.245194     -2.222869     -0.103522
  C       1.202978     -1.846350      0.838173
  C       0.778711     -1.646045      2.146706
  F       1.689444     -1.245947      3.077734
  C      -0.538877     -1.826495      2.541279
  C      -6.879206     -4.842655      3.899229
  C      -7.150796     -4.022272      2.611927
  C      -6.869371     -2.551794      2.768574
  S      -7.607181     -1.400088      1.776720
  C      -5.989672     -2.089107      3.774819
  O      -5.178002     -2.789913      4.482886
  C      -7.972410     -5.855637      4.203873
  C      -8.248776     -6.169615      5.541671
  C      -9.236320     -7.100301      5.866977
  C      -9.971056     -7.739206      4.866119
  C      -9.685399     -7.413791      3.545456
  F     -10.387601     -8.024638      2.551933
  C      -8.709270     -6.490295      3.193037
  C      -1.592135     -4.808076      6.592143
  C      -2.230135     -5.656378      7.703452
  C      -3.712817     -5.494071      7.837671
  S      -4.778355     -5.267265      6.548331
  C      -4.279574     -5.650682      9.172686
  O      -5.477204     -5.649546      9.465629
  C      -0.068339     -4.753864      6.642726
  C       0.610212     -4.031618      5.646274
  C       1.998978     -3.926400      5.651747
  C       2.754294     -4.548895      6.650297
  C       2.071495     -5.269133      7.619383
  F       2.780649     -5.894283      8.597248
  C       0.684408     -5.386840      7.637593
  H      -3.088084     -1.834669      2.950105
  H      -4.966996     -2.323776      1.484326
  H      -3.899577     -2.721737      0.120167
  H      -4.567748      1.374499      1.215118
  H      -1.818710     -2.655100     -0.502796
  H       0.541940     -2.359720     -1.144319
  H       2.247333     -1.686830      0.570219
  H      -0.824697     -1.619656      3.572481
  H      -6.908046     -4.143782      4.745611
  H      -6.565107     -4.438027      1.773617
  H      -8.208044     -4.109280      2.326184
  H      -5.998968     -1.009445      3.988474
  H      -7.679129     -5.681044      6.334087
  H      -9.442304     -7.327059      6.913986
  H     -10.751798     -8.464981      5.093226
  H      -8.536179     -6.281289      2.136782
  H      -1.968267     -3.786396      6.755125
  H      -1.988635     -6.721954      7.522624
  H      -1.774057     -5.402736      8.673275
  H      -3.506252     -5.779329      9.973130
  H       0.043331     -3.568663      4.837046
  H       2.505023     -3.355252      4.872777
  H       3.841719     -4.483273      6.679703
  H       0.225198     -5.973867      8.431809
  N      -2.879060     -2.848407      5.112663
  H      -1.877479     -2.683682      5.178249
  H      -3.439865     -2.000185      5.184078
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.934692079111
  N      -3.141703     -3.853940      2.523131
  C      -3.076369     -4.824989      1.444713
  C      -2.395645     -6.054818      1.995781
  N      -3.147144     -6.456540      3.209800
  C      -4.366518     -7.210509      2.809256
  C      -5.448019     -6.876268      3.794026
  N      -5.508138     -5.418597      3.868573
  Mo     -3.737956     -4.478746      4.375754
  N      -2.051144     -5.223783      5.267234
  C      -1.339009     -6.404771      4.795672
  C      -2.332180     -7.298582      4.109216
  H      -0.876916     -6.948097      5.635372
  H      -0.507236     -6.128093      4.120986
  H      -3.011482     -7.740486      4.851505
  H      -1.854329     -8.108903      3.533124
  H      -6.399099     -7.307787      3.457977
  H      -5.240497     -7.312068      4.791687
  H      -4.678493     -6.875879      1.812771
  H      -4.131522     -8.285646      2.760065
  H      -2.495128     -4.444532      0.593091
  H      -4.088509     -5.069815      1.067090
  H      -1.365867     -5.800718      2.274339
  H      -2.380313     -6.896024      1.283621
  C      -2.923382     -2.469019      2.074916
  C      -4.002981     -2.078570      1.027032
  C      -4.037296     -0.641210      0.626647
  S      -3.771380     -0.095135     -0.904541
  C      -4.307332      0.387372      1.671372
  O      -4.193628      0.189831      2.875769
  C      -1.497004     -2.253660      1.583784
  C      -1.104484     -2.434383      0.249069
  C       0.229354     -2.270411     -0.133080
  C       1.201647     -1.912054      0.801344
  C       0.791081     -1.707284      2.113187
  F       1.715561     -1.324804      3.038562
  C      -0.526374     -1.865677      2.518295
  C      -6.875606     -4.837664      3.899495
  C      -7.146091     -4.002313      2.621880
  C      -6.873516     -2.531109      2.793796
  S      -7.619876     -1.371487      1.819803
  C      -5.990291     -2.079944      3.802918
  O      -5.180854     -2.794725      4.499980
  C      -7.969850     -5.855198      4.185720
  C      -8.252046     -6.185454      5.518538
  C      -9.239084     -7.122026      5.828181
  C      -9.967483     -7.750618      4.816156
  C      -9.676069     -7.409329      3.500676
  F     -10.371692     -8.010109      2.496766
  C      -8.700050     -6.479624      3.163935
  C      -1.589160     -4.803181      6.597468
  C      -2.226668     -5.653322      7.704719
  C      -3.711155     -5.498579      7.835764
  S      -4.776162     -5.225718      6.556680
  C      -4.283822     -5.693779      9.163032
  O      -5.482790     -5.701288      9.450095
  C      -0.065608     -4.742075      6.650460
  C       0.614266     -4.041134      5.639918
  C       2.001915     -3.924295      5.651664
  C       2.755851     -4.514631      6.670566
  C       2.072235     -5.215443      7.653232
  F       2.779258     -5.811463      8.650787
  C       0.685930     -5.343214      7.666518
  H      -3.072220     -1.831495      2.950592
  H      -4.969394     -2.306552      1.506018
  H      -3.920442     -2.695561      0.123763
  H      -4.575084      1.387731      1.261926
  H      -1.844316     -2.667101     -0.516477
  H       0.514308     -2.410409     -1.176769
  H       2.246544     -1.769769      0.525822
  H      -0.798230     -1.655920      3.552694
  H      -6.909834     -4.149608      4.754573
  H      -6.556863     -4.406745      1.780101
  H      -8.202159     -4.089267      2.331864
  H      -5.997487     -1.002909      4.029269
  H      -7.686722     -5.704725      6.319007
  H      -9.449558     -7.361817      6.871416
  H     -10.747758     -8.480622      5.031139
  H      -8.521246     -6.258092      2.111167
  H      -1.968070     -3.781110      6.755466
  H      -1.977281     -6.718778      7.533924
  H      -1.779543     -5.393883      8.677699
  H      -3.516099     -5.846568      9.964723
  H       0.046583     -3.606660      4.815410
  H       2.508028     -3.368817      4.861458
  H       3.842542     -4.439503      6.704239
  H       0.226942     -5.912912      8.473258
  N      -2.875270     -2.838602      5.104411
  H      -1.874288     -2.670448      5.172606
  H      -3.438952     -1.992822      5.178986
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.935263950716
  N      -3.153870     -3.851990      2.523118
  C      -3.106508     -4.825873      1.446073
  C      -2.414821     -6.053792      1.987516
  N      -3.148492     -6.457770      3.212020
  C      -4.370072     -7.220000      2.832014
  C      -5.441741     -6.874077      3.823834
  N      -5.503697     -5.414738      3.875580
  Mo     -3.734434     -4.475664      4.379743
  N      -2.050496     -5.221929      5.268335
  C      -1.327512     -6.390572      4.782428
  C      -2.317604     -7.293842      4.103718
  H      -0.846665     -6.930681      5.613476
  H      -0.510131     -6.098284      4.097099
  H      -2.986329     -7.741289      4.852168
  H      -1.837314     -8.099435      3.523231
  H      -6.395602     -7.312442      3.505226
  H      -5.220264     -7.292538      4.825517
  H      -4.692190     -6.901830      1.833329
  H      -4.133576     -8.295348      2.797394
  H      -2.543161     -4.446198      0.582248
  H      -4.125716     -5.073396      1.089778
  H      -1.382750     -5.795947      2.253882
  H      -2.405307     -6.895251      1.275597
  C      -2.926642     -2.469546      2.070790
  C      -4.005487     -2.076280      1.024423
  C      -4.043158     -0.636924      0.632504
  S      -3.761857     -0.080059     -0.892680
  C      -4.323066      0.383043      1.681995
  O      -4.202209      0.181172      2.885343
  C      -1.498985     -2.267103      1.576988
  C      -1.109194     -2.448140      0.241517
  C       0.225637     -2.295860     -0.141215
  C       1.202837     -1.948828      0.792865
  C       0.795067     -1.743774      2.105207
  F       1.723362     -1.372495      3.031693
  C      -0.523710     -1.891020      2.511335
  C      -6.869899     -4.828938      3.901278
  C      -7.131535     -3.989639      2.624949
  C      -6.859920     -2.517483      2.802469
  S      -7.603165     -1.352582      1.833309
  C      -5.977633     -2.074865      3.815393
  O      -5.175605     -2.797992      4.512702
  C      -7.968316     -5.845996      4.177129
  C      -8.256043     -6.182401      5.507364
  C      -9.244398     -7.120299      5.808822
  C      -9.968604     -7.743985      4.790524
  C      -9.671789     -7.396682      3.477901
  F     -10.363095     -7.992792      2.468354
  C      -8.694155     -6.465442      3.149644
  C      -1.590384     -4.803684      6.600670
  C      -2.225068     -5.661480      7.701222
  C      -3.710413     -5.509776      7.837742
  S      -4.773583     -5.182199      6.572433
  C      -4.282698     -5.754929      9.157439
  O      -5.482022     -5.773632      9.443091
  C      -0.067275     -4.732477      6.654896
  C       0.610620     -4.039254      5.637914
  C       1.997347     -3.910338      5.653003
  C       2.752784     -4.480557      6.681772
  C       2.071154     -5.174286      7.671329
  F       2.779716     -5.752456      8.678275
  C       0.686131     -5.313062      7.682208
  H      -3.069627     -1.829305      2.945516
  H      -4.970390     -2.309357      1.503402
  H      -3.921619     -2.687292      0.117053
  H      -4.602967      1.382306      1.278063
  H      -1.851707     -2.671902     -0.524223
  H       0.507393     -2.435902     -1.185795
  H       2.248746     -1.815594      0.516682
  H      -0.790049     -1.681593      3.547073
  H      -6.907765     -4.145511      4.759874
  H      -6.538127     -4.394857      1.786412
  H      -8.185232     -4.073952      2.325784
  H      -5.984122     -0.998607      4.045923
  H      -7.693484     -5.705700      6.312342
  H      -9.459142     -7.365284      6.849969
  H     -10.749767     -8.474893      4.999291
  H      -8.510559     -6.239608      2.098600
  H      -1.973946     -3.782817      6.758517
  H      -1.972266     -6.726107      7.530532
  H      -1.778783     -5.405620      8.676003
  H      -3.515524     -5.939860      9.952735
  H       0.040875     -3.621701      4.806073
  H       2.500573     -3.360747      4.856808
  H       3.838683     -4.395790      6.717494
  H       0.229859     -5.875909      8.495331
  N      -2.866732     -2.831643      5.095472
  H      -1.865317     -2.665973      5.164837
  H      -3.429217     -1.986138      5.178490
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.935718495595
  N      -3.163200     -3.847748      2.526586
  C      -3.129925     -4.825648      1.451876
  C      -2.430502     -6.052009      1.986973
  N      -3.149094     -6.458454      3.219436
  C      -4.371607     -7.228047      2.858358
  C      -5.434481     -6.870083      3.855398
  N      -5.499573     -5.410040      3.883042
  Mo     -3.732253     -4.468130      4.384872
  N      -2.054921     -5.216110      5.276178
  C      -1.320269     -6.372974      4.779601
  C      -2.303842     -7.286289      4.105780
  H      -0.823841     -6.908731      5.604297
  H      -0.514763     -6.065954      4.086887
  H      -2.963265     -7.740601      4.858167
  H      -1.817598     -8.086449      3.522736
  H      -6.390320     -7.316272      3.553795
  H      -5.198904     -7.271946      4.860353
  H      -4.701787     -6.925780      1.857201
  H      -4.133898     -8.303475      2.838860
  H      -2.580009     -4.448428      0.578355
  H      -4.153842     -5.075699      1.110921
  H      -1.397122     -5.790539      2.245129
  H      -2.423536     -6.892664      1.274008
  C      -2.923950     -2.467807      2.072513
  C      -4.012123     -2.058846      1.042322
  C      -4.044285     -0.615769      0.662128
  S      -3.765043     -0.048617     -0.860480
  C      -4.320620      0.396479      1.719176
  O      -4.184290      0.188537      2.920232
  C      -1.499676     -2.286731      1.561282
  C      -1.128569     -2.464004      0.220195
  C       0.204239     -2.331531     -0.176520
  C       1.198643     -2.008900      0.748598
  C       0.809347     -1.808098      2.067123
  F       1.754066     -1.461438      2.986958
  C      -0.507287     -1.935949      2.487253
  C      -6.866222     -4.823786      3.902034
  C      -7.118333     -3.974927      2.630634
  C      -6.857671     -2.502103      2.825663
  S      -7.609937     -1.328554      1.874861
  C      -5.973795     -2.072254      3.841337
  O      -5.170346     -2.805476      4.526739
  C      -7.965360     -5.845955      4.158292
  C      -8.264548     -6.193238      5.483314
  C      -9.251125     -7.138124      5.768514
  C      -9.961723     -7.758129      4.738118
  C      -9.653275     -7.400375      3.431082
  F     -10.331083     -7.993265      2.410501
  C      -8.676983     -6.461931      3.119303
  C      -1.595052     -4.799571      6.608813
  C      -2.230361     -5.663185      7.704365
  C      -3.715395     -5.506761      7.845300
  S      -4.776716     -5.128297      6.593703
  C      -4.283889     -5.779477      9.161419
  O      -5.482687     -5.795027      9.451106
  C      -0.072262     -4.721858      6.663256
  C       0.602861     -4.036007      5.639454
  C       1.988855     -3.897514      5.654658
  C       2.746638     -4.450251      6.690737
  C       2.067643     -5.137006      7.687806
  F       2.779230     -5.698602      8.701939
  C       0.683766     -5.284686      7.698971
  H      -3.046609     -1.827686      2.950401
  H      -4.972295     -2.288131      1.532360
  H      -3.944335     -2.663239      0.129162
  H      -4.612740      1.395648      1.323879
  H      -1.883520     -2.670231     -0.538380
  H       0.470954     -2.468384     -1.225541
  H       2.243372     -1.891694      0.460858
  H      -0.755840     -1.731179      3.528263
  H      -6.912648     -4.150215      4.768117
  H      -6.513868     -4.372024      1.796323
  H      -8.167218     -4.062871      2.316266
  H      -5.984185     -0.998952      4.085679
  H      -7.711836     -5.719887      6.297239
  H      -9.475153     -7.391967      6.805590
  H     -10.741167     -8.494438      4.934288
  H      -8.483382     -6.228721      2.071624
  H      -1.980078     -3.779265      6.768705
  H      -1.976898     -6.727245      7.532663
  H      -1.782342     -5.409948      8.679461
  H      -3.514276     -5.992491      9.947035
  H       0.030919     -3.631595      4.802720
  H       2.487999     -3.353606      4.851619
  H       3.831918     -4.357816      6.726640
  H       0.230655     -5.841043      8.518420
  N      -2.856992     -2.818365      5.084456
  H      -1.854742     -2.659274      5.156039
  H      -3.413545     -1.969565      5.168790
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.936020659627
  N      -3.168126     -3.843675      2.523732
  C      -3.146805     -4.821474      1.448712
  C      -2.443105     -6.048227      1.975983
  N      -3.147846     -6.458236      3.214160
  C      -4.371816     -7.231562      2.870097
  C      -5.424200     -6.867930      3.877250
  N      -5.495635     -5.407714      3.890160
  Mo     -3.731285     -4.460841      4.382481
  N      -2.063268     -5.214477      5.278503
  C      -1.314080     -6.356077      4.768190
  C      -2.289408     -7.278032      4.095093
  H      -0.802184     -6.889247      5.584992
  H      -0.519523     -6.031458      4.070795
  H      -2.940549     -7.741477      4.849158
  H      -1.795690     -8.071474      3.508977
  H      -6.381281     -7.322435      3.593691
  H      -5.171090     -7.259269      4.882070
  H      -4.711307     -6.936576      1.869699
  H      -4.133442     -8.306956      2.856869
  H      -2.605880     -4.445003      0.568972
  H      -4.173870     -5.071123      1.116961
  H      -1.407892     -5.785844      2.226392
  H      -2.439869     -6.885732      1.259275
  C      -2.918560     -2.466618      2.066186
  C      -4.006946     -2.050170      1.039660
  C      -4.040573     -0.603300      0.673655
  S      -3.743841     -0.018622     -0.839505
  C      -4.327573      0.395577      1.740107
  O      -4.193411      0.173402      2.939022
  C      -1.494435     -2.298869      1.550101
  C      -1.132621     -2.468073      0.205598
  C       0.200135     -2.350909     -0.196610
  C       1.204104     -2.053543      0.726463
  C       0.824424     -1.861257      2.049212
  F       1.779422     -1.541975      2.968527
  C      -0.491979     -1.972740      2.474534
  C      -6.864174     -4.823047      3.905350
  C      -7.108672     -3.971420      2.634045
  C      -6.854481     -2.498385      2.837082
  S      -7.614296     -1.320495      1.897626
  C      -5.969593     -2.075142      3.853908
  O      -5.165788     -2.814187      4.531573
  C      -7.964647     -5.844839      4.155547
  C      -8.268819     -6.192674      5.479353
  C      -9.255561     -7.138597      5.760282
  C      -9.961567     -7.758597      4.726465
  C      -9.648438     -7.399688      3.420929
  F     -10.322072     -7.992549      2.397458
  C      -8.671647     -6.460259      3.113363
  C      -1.605407     -4.799320      6.612345
  C      -2.238568     -5.672681      7.702127
  C      -3.722731     -5.511613      7.849875
  S      -4.779189     -5.077818      6.612395
  C      -4.287764     -5.816205      9.160431
  O      -5.485703     -5.830972      9.455240
  C      -0.083145     -4.710893      6.670396
  C       0.589783     -4.021831      5.647082
  C       1.974841     -3.873145      5.664929
  C       2.733992     -4.418082      6.703878
  C       2.057287     -5.107560      7.700973
  F       2.771277     -5.660693      8.717987
  C       0.674649     -5.265695      7.709013
  H      -3.033099     -1.825170      2.944334
  H      -4.967477     -2.282964      1.526970
  H      -3.939537     -2.646879      0.121290
  H      -4.624690      1.397409      1.355674
  H      -1.894328     -2.656482     -0.550864
  H       0.459463     -2.481172     -1.248371
  H       2.248940     -1.949933      0.433856
  H      -0.730951     -1.775803      3.519023
  H      -6.914761     -4.152168      4.773752
  H      -6.494964     -4.365406      1.805253
  H      -8.153616     -4.063694      2.308042
  H      -5.982936     -1.004171      4.108595
  H      -7.719024     -5.719845      6.295748
  H      -9.483514     -7.393571      6.796249
  H     -10.741079     -8.495721      4.919453
  H      -8.474354     -6.226646      2.066426
  H      -1.996806     -3.781990      6.777044
  H      -1.985232     -6.735008      7.520352
  H      -1.785385     -5.427498      8.677003
  H      -3.514679     -6.057905      9.934098
  H       0.018377     -3.621957      4.808113
  H       2.470494     -3.327741      4.860597
  H       3.818512     -4.317819      6.742478
  H       0.223784     -5.823986      8.528549
  N      -2.849585     -2.807139      5.075290
  H      -1.847092     -2.658611      5.161022
  H      -3.399744     -1.955092      5.165387
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.936174385370
  N      -3.169265     -3.839315      2.526462
  C      -3.157866     -4.818581      1.451722
  C      -2.450966     -6.046676      1.974149
  N      -3.145145     -6.458661      3.216646
  C      -4.370103     -7.234264      2.885150
  C      -5.416588     -6.865270      3.897127
  N      -5.492705     -5.405668      3.896992
  Mo     -3.730483     -4.452231      4.384083
  N      -2.073466     -5.210621      5.287972
  C      -1.311712     -6.340511      4.769654
  C      -2.277475     -7.270434      4.094460
  H      -0.790688     -6.870733      5.582582
  H      -0.523038     -6.002879      4.071668
  H      -2.922571     -7.743635      4.847650
  H      -1.774699     -8.057101      3.506760
  H      -6.374045     -7.326325      3.625027
  H      -5.153821     -7.249033      4.902343
  H      -4.715099     -6.944368      1.885160
  H      -4.132178     -8.309851      2.876702
  H      -2.623060     -4.444423      0.567214
  H      -4.187248     -5.067580      1.126736
  H      -1.413791     -5.784128      2.216993
  H      -2.451664     -6.881896      1.254591
  C      -2.911480     -2.464259      2.068144
  C      -4.009491     -2.031171      1.058530
  C      -4.034364     -0.580639      0.705486
  S      -3.737915      0.016796     -0.802650
  C      -4.314496      0.409574      1.781988
  O      -4.179321      0.173839      2.978174
  C      -1.492567     -2.312208      1.534107
  C      -1.152209     -2.466796      0.182405
  C       0.177393     -2.368341     -0.235911
  C       1.199013     -2.106834      0.678391
  C       0.840836     -1.929316      2.009441
  F       1.814734     -1.647808      2.921516
  C      -0.471741     -2.020430      2.450008
  C      -6.862646     -4.825370      3.906284
  C      -7.099093     -3.966165      2.638093
  C      -6.854163     -2.494328      2.855472
  S      -7.621432     -1.311464      1.928061
  C      -5.968945     -2.077014      3.874232
  O      -5.160805     -2.820847      4.541501
  C      -7.960974     -5.851306      4.143555
  C      -8.277422     -6.201244      5.463922
  C      -9.262516     -7.152019      5.733794
  C      -9.954175     -7.775000      4.692045
  C      -9.628138     -7.414504      3.390123
  F     -10.287549     -8.010781      2.359294
  C      -8.652545     -6.470374      3.093274
  C      -1.616501     -4.795222      6.621457
  C      -2.248539     -5.672108      7.710338
  C      -3.731538     -5.504157      7.858423
  S      -4.783197     -5.031692      6.629842
  C      -4.296773     -5.817711      9.165814
  O      -5.494202     -5.823307      9.464477
  C      -0.094447     -4.701237      6.679237
  C       0.574661     -4.014136      5.652007
  C       1.958915     -3.858336      5.667143
  C       2.721404     -4.394533      6.708161
  C       2.048806     -5.082228      7.709422
  F       2.766902     -5.626051      8.728411
  C       0.666881     -5.247571      7.719352
  H      -3.007146     -1.824526      2.949971
  H      -4.967056     -2.258254      1.554552
  H      -3.958938     -2.621733      0.135137
  H      -4.608255      1.416445      1.408535
  H      -1.927486     -2.629267     -0.566168
  H       0.420688     -2.486509     -1.292903
  H       2.241647     -2.020011      0.372776
  H      -0.693806     -1.835827      3.500385
  H      -6.920738     -4.159804      4.778659
  H      -6.473616     -4.351227      1.813907
  H      -8.139570     -4.063964      2.299874
  H      -5.985003     -1.009021      4.140732
  H      -7.738149     -5.726726      6.286393
  H      -9.500550     -7.408738      6.767050
  H     -10.732082     -8.516020      4.876308
  H      -8.444532     -6.236168      2.048577
  H      -2.011907     -3.780073      6.789906
  H      -1.995539     -6.733253      7.521914
  H      -1.792372     -5.429782      8.684359
  H      -3.522520     -6.077688      9.932374
  H       0.003006     -3.620534      4.810491
  H       2.449575     -3.315094      4.858082
  H       3.805492     -4.289316      6.745927
  H       0.219356     -5.804177      8.541834
  N      -2.839680     -2.795800      5.065310
  H      -1.837196     -2.660505      5.169441
  H      -3.380033     -1.937227      5.149546
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.936250740523
  N      -3.166755     -3.836472      2.524273
  C      -3.158856     -4.813979      1.448796
  C      -2.450776     -6.043147      1.968186
  N      -3.140632     -6.455258      3.211917
  C      -4.366004     -7.230775      2.885235
  C      -5.408492     -6.863794      3.902278
  N      -5.489473     -5.404477      3.901498
  Mo     -3.731066     -4.443887      4.382578
  N      -2.081434     -5.208912      5.293009
  C      -1.311322     -6.330765      4.769356
  C      -2.270372     -7.263411      4.089183
  H      -0.787556     -6.860933      5.580567
  H      -0.523953     -5.984928      4.073902
  H      -2.913843     -7.742950      4.839806
  H      -1.761699     -8.045611      3.500514
  H      -6.365517     -7.328642      3.635507
  H      -5.140363     -7.246415      4.906485
  H      -4.714931     -6.938844      1.887215
  H      -4.128162     -8.306420      2.873906
  H      -2.625415     -4.439192      0.563488
  H      -4.188788     -5.061785      1.124842
  H      -1.411939     -5.782648      2.206508
  H      -2.455305     -6.876926      1.246892
  C      -2.908569     -2.462472      2.063066
  C      -4.010065     -2.028479      1.057399
  C      -4.032816     -0.577416      0.705965
  S      -3.736584      0.023196     -0.800535
  C      -4.313018      0.410806      1.784708
  O      -4.187300      0.169341      2.980661
  C      -1.492238     -2.311515      1.523099
  C      -1.158866     -2.462419      0.169243
  C       0.168936     -2.364596     -0.255417
  C       1.195086     -2.108418      0.654954
  C       0.843819     -1.935302      1.988597
  F       1.823136     -1.659098      2.896477
  C      -0.466536     -2.025181      2.435121
  C      -6.861074     -4.828750      3.908914
  C      -7.095849     -3.969134      2.640061
  C      -6.855447     -2.497780      2.860076
  S      -7.628775     -1.315203      1.937309
  C      -5.969606     -2.079244      3.878130
  O      -5.157675     -2.822473      4.541755
  C      -7.957933     -5.855101      4.145667
  C      -8.277209     -6.202642      5.465967
  C      -9.262058     -7.153821      5.735104
  C      -9.950968     -7.779114      4.692985
  C      -9.622361     -7.420475      3.391148
  F     -10.279455     -8.018645      2.359936
  C      -8.646770     -6.476224      3.094694
  C      -1.622764     -4.794201      6.625712
  C      -2.254781     -5.674090      7.713472
  C      -3.736920     -5.502180      7.863113
  S      -4.786679     -5.010095      6.639832
  C      -4.302648     -5.818989      9.168794
  O      -5.499521     -5.819800      9.470080
  C      -0.100337     -4.701991      6.687093
  C       0.575290     -4.020551      5.660311
  C       1.960332     -3.870922      5.679112
  C       2.716973     -4.407038      6.724489
  C       2.038344     -5.088545      7.725339
  F       2.750702     -5.632041      8.748458
  C       0.655709     -5.248623      7.730653
  H      -3.000186     -1.821495      2.944617
  H      -4.966816     -2.254064      1.555590
  H      -3.963996     -2.618934      0.133677
  H      -4.598936      1.420792      1.413590
  H      -1.938267     -2.621000     -0.575825
  H       0.407247     -2.479222     -1.313907
  H       2.236313     -2.022411      0.344315
  H      -0.685043     -1.842934      3.486669
  H      -6.921287     -4.162073      4.780638
  H      -6.464021     -4.350538      1.818959
  H      -8.134390     -4.071248      2.297355
  H      -5.987060     -1.012727      4.149316
  H      -7.739789     -5.726481      6.288725
  H      -9.502208     -7.409016      6.768255
  H     -10.728752     -8.520390      4.876625
  H      -8.436986     -6.243197      2.050075
  H      -2.019484     -3.779946      6.795933
  H      -2.004247     -6.734292      7.516621
  H      -1.796432     -5.437046      8.687502
  H      -3.528049     -6.087466      9.932322
  H       0.010611     -3.627575      4.814070
  H       2.455555     -3.333968      4.868906
  H       3.801419     -4.306824      6.765972
  H       0.202979     -5.801509      8.552774
  N      -2.835719     -2.786622      5.060674
  H      -1.834372     -2.659219      5.183505
  H      -3.372658     -1.926483      5.149740
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.936285029219
  N      -3.161247     -3.833982      2.516820
  C      -3.155756     -4.805539      1.437090
  C      -2.449800     -6.037828      1.952005
  N      -3.138069     -6.450591      3.194377
  C      -4.365084     -7.222617      2.868853
  C      -5.402816     -6.865550      3.894857
  N      -5.491391     -5.407172      3.902060
  Mo     -3.735127     -4.433696      4.374226
  N      -2.096273     -5.209605      5.291666
  C      -1.316438     -6.321384      4.759487
  C      -2.268702     -7.256349      4.072427
  H      -0.790975     -6.853937      5.568086
  H      -0.528513     -5.966568      4.069178
  H      -2.911906     -7.743123      4.818773
  H      -1.753350     -8.034389      3.483787
  H      -6.358682     -7.334794      3.631276
  H      -5.129695     -7.253135      4.895915
  H      -4.720556     -6.918924      1.876752
  H      -4.127658     -8.298322      2.843296
  H      -2.618506     -4.428268      0.554732
  H      -4.185404     -5.048354      1.109120
  H      -1.408645     -5.782556      2.186225
  H      -2.459966     -6.868701      1.227153
  C      -2.895055     -2.460880      2.058920
  C      -3.996391     -2.008573      1.061228
  C      -3.998705     -0.555592      0.717108
  S      -3.700648      0.051737     -0.785433
  C      -4.268723      0.428629      1.803191
  O      -4.176609      0.169690      2.998296
  C      -1.479150     -2.325293      1.515155
  C      -1.151459     -2.459317      0.158220
  C       0.177856     -2.378972     -0.266920
  C       1.209671     -2.159974      0.646921
  C       0.864237     -2.004799      1.984610
  F       1.850698     -1.766793      2.896117
  C      -0.446692     -2.075727      2.430684
  C      -6.865095     -4.838215      3.914375
  C      -7.107953     -3.981711      2.644043
  C      -6.869959     -2.510700      2.859607
  S      -7.650811     -1.332893      1.936432
  C      -5.981100     -2.083349      3.872189
  O      -5.161490     -2.819583      4.535554
  C      -7.957857     -5.865044      4.160764
  C      -8.272303     -6.207033      5.483596
  C      -9.255335     -7.158114      5.759909
  C      -9.947486     -7.788422      4.723214
  C      -9.623861     -7.434776      3.418618
  F     -10.284638     -8.037430      2.392350
  C      -8.650271     -6.491002      3.114551
  C      -1.639816     -4.796502      6.624850
  C      -2.265808     -5.687239      7.708785
  C      -3.746772     -5.513221      7.860882
  S      -4.792720     -5.003019      6.640182
  C      -4.316277     -5.834588      9.162853
  O      -5.513118     -5.833246      9.464221
  C      -0.117971     -4.689209      6.687938
  C       0.547646     -3.978728      5.674456
  C       1.929938     -3.808409      5.694632
  C       2.695152     -4.354386      6.729046
  C       2.027309     -5.064479      7.717087
  F       2.747774     -5.616200      8.729974
  C       0.646559     -5.244286      7.720476
  H      -2.975398     -1.823171      2.943826
  H      -4.954822     -2.222546      1.561158
  H      -3.963424     -2.596203      0.135030
  H      -4.520445      1.450200      1.438623
  H      -1.935443     -2.589625     -0.587619
  H       0.413613     -2.478933     -1.327444
  H       2.252035     -2.089457      0.336007
  H      -0.664701     -1.909564      3.485068
  H      -6.921796     -4.166710      4.782827
  H      -6.475225     -4.360649      1.822219
  H      -8.147430     -4.089418      2.306135
  H      -5.999657     -1.016928      4.142466
  H      -7.732215     -5.727015      6.302332
  H      -9.491597     -7.409001      6.795058
  H     -10.724075     -8.529594      4.912223
  H      -8.444879     -6.261196      2.068322
  H      -2.048217     -3.788217      6.801713
  H      -2.018229     -6.744494      7.492588
  H      -1.803719     -5.463279      8.683456
  H      -3.542853     -6.109740      9.925859
  H      -0.019871     -3.575836      4.834832
  H       2.415211     -3.247415      4.894368
  H       3.778113     -4.239520      6.773243
  H       0.201737     -5.817553      8.532719
  N      -2.837548     -2.782000      5.059050
  H      -1.838422     -2.662640      5.206016
  H      -3.372668     -1.921747      5.157266
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.936355340667
  N      -3.156875     -3.835640      2.515610
  C      -3.152146     -4.810693      1.436603
  C      -2.446626     -6.044483      1.952488
  N      -3.134939     -6.455858      3.195836
  C      -4.362668     -7.227848      2.872941
  C      -5.400659     -6.868104      3.897914
  N      -5.489388     -5.410137      3.899649
  Mo     -3.730722     -4.432980      4.371233
  N      -2.098085     -5.210400      5.293507
  C      -1.316938     -6.322501      4.763259
  C      -2.266502     -7.259626      4.076060
  H      -0.792185     -6.853253      5.573513
  H      -0.528579     -5.968029      4.073451
  H      -2.909651     -7.747596      4.821572
  H      -1.747812     -8.037252      3.489706
  H      -6.356268     -7.339012      3.635362
  H      -5.128528     -7.253110      4.900262
  H      -4.719955     -6.925860      1.880931
  H      -4.126006     -8.303770      2.848585
  H      -2.615462     -4.434479      0.553787
  H      -4.182156     -5.054314      1.110961
  H      -1.404897     -5.789369      2.184507
  H      -2.458420     -6.875990      1.228332
  C      -2.894202     -2.461301      2.056142
  C      -4.000247     -2.012727      1.062757
  C      -3.999525     -0.561014      0.713390
  S      -3.704074      0.040697     -0.792123
  C      -4.256087      0.426595      1.799198
  O      -4.171524      0.166410      2.994567
  C      -1.481777     -2.316266      1.506217
  C      -1.159210     -2.448244      0.147963
  C       0.166730     -2.351932     -0.283695
  C       1.199437     -2.116151      0.624594
  C       0.858680     -1.961976      1.963525
  F       1.846212     -1.703260      2.867661
  C      -0.448778     -2.051599      2.416732
  C      -6.861703     -4.840390      3.917027
  C      -7.110486     -3.981138      2.649752
  C      -6.868905     -2.510993      2.865509
  S      -7.654604     -1.333532      1.945121
  C      -5.976467     -2.081844      3.873443
  O      -5.154801     -2.816902      4.537817
  C      -7.954210     -5.867510      4.163806
  C      -8.268399     -6.210664      5.486258
  C      -9.251402     -7.162064      5.761901
  C      -9.943245     -7.791866      4.724838
  C      -9.619278     -7.437696      3.420448
  F     -10.279481     -8.040352      2.393767
  C      -8.645956     -6.493586      3.117098
  C      -1.642821     -4.794473      6.628165
  C      -2.271158     -5.678765      7.715316
  C      -3.751928     -5.504145      7.858460
  S      -4.792353     -4.994134      6.632395
  C      -4.330906     -5.824400      9.155844
  O      -5.530092     -5.821355      9.448903
  C      -0.120452     -4.695893      6.694151
  C       0.556208     -4.004546      5.675033
  C       1.940629     -3.849253      5.698893
  C       2.695967     -4.389730      6.743154
  C       2.017073     -5.080385      7.736886
  F       2.727223     -5.627968      8.759105
  C       0.634823     -5.246174      7.736205
  H      -2.973121     -1.823736      2.941626
  H      -4.956555     -2.222580      1.568450
  H      -3.972878     -2.604515      0.138988
  H      -4.490920      1.451978      1.433972
  H      -1.945275     -2.588332     -0.593883
  H       0.399031     -2.450556     -1.345045
  H       2.239048     -2.030943      0.308300
  H      -0.666936     -1.886006      3.471264
  H      -6.915256     -4.169671      4.786441
  H      -6.484431     -4.359388      1.822606
  H      -8.152776     -4.086863      2.320288
  H      -5.992934     -1.014794      4.140769
  H      -7.728526     -5.731177      6.305331
  H      -9.487659     -7.413477      6.796874
  H     -10.719706     -8.533316      4.913047
  H      -8.439925     -6.263277      2.071181
  H      -2.048595     -3.784808      6.801985
  H      -2.022703     -6.736807      7.504301
  H      -1.813673     -5.450231      8.690885
  H      -3.563577     -6.099868      9.924870
  H      -0.002693     -3.607473      4.826821
  H       2.435762     -3.305493      4.893514
  H       3.779919     -4.286274      6.790326
  H       0.181380     -5.805868      8.553025
  N      -2.827205     -2.782883      5.047273
  H      -1.829835     -2.669658      5.211244
  H      -3.357128     -1.918441      5.137435
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.936406115019
  N      -3.157865     -3.831542      2.516418
  C      -3.152203     -4.805450      1.437260
  C      -2.445019     -6.037551      1.952993
  N      -3.135241     -6.449357      3.195569
  C      -4.361149     -7.223099      2.868537
  C      -5.400751     -6.866941      3.892400
  N      -5.489624     -5.408448      3.898604
  Mo     -3.735296     -4.429679      4.372979
  N      -2.099412     -5.207748      5.294791
  C      -1.318425     -6.319448      4.764756
  C      -2.267944     -7.255444      4.076175
  H      -0.794054     -6.850130      5.575388
  H      -0.531148     -5.963774      4.074457
  H      -2.912369     -7.741806      4.821363
  H      -1.750480     -8.033280      3.489223
  H      -6.356382     -7.336004      3.626540
  H      -5.130629     -7.252123      4.894884
  H      -4.717085     -6.920875      1.876062
  H      -4.122423     -8.298523      2.843451
  H      -2.617718     -4.427112      0.554191
  H      -4.182525     -5.050576      1.113685
  H      -1.404353     -5.781203      2.187851
  H      -2.454806     -6.870211      1.230313
  C      -2.895424     -2.457126      2.057386
  C      -4.002076     -2.008261      1.064004
  C      -3.993469     -0.558064      0.708160
  S      -3.698993      0.034402     -0.801583
  C      -4.246721      0.435509      1.788651
  O      -4.176498      0.178434      2.985705
  C      -1.482762     -2.313946      1.506592
  C      -1.159922     -2.451678      0.148944
  C       0.165742     -2.356553     -0.283155
  C       1.198709     -2.116020      0.623838
  C       0.857852     -1.956788      1.961945
  F       1.845322     -1.695002      2.865269
  C      -0.449680     -2.045720      2.415954
  C      -6.862252     -4.839903      3.917168
  C      -7.113948     -3.982749      2.649138
  C      -6.874765     -2.510926      2.862379
  S      -7.663876     -1.335940      1.943005
  C      -5.981000     -2.080899      3.868348
  O      -5.157672     -2.815876      4.531445
  C      -7.952360     -5.870115      4.166029
  C      -8.260936     -6.215684      5.489255
  C      -9.240042     -7.170360      5.767415
  C      -9.933169     -7.801642      4.732051
  C      -9.614509     -7.445619      3.426863
  F     -10.275436     -8.050053      2.401786
  C      -8.645246     -6.497991      3.121257
  C      -1.642281     -4.794690      6.629176
  C      -2.275456     -5.679435      7.712753
  C      -3.756508     -5.500891      7.857524
  S      -4.800141     -4.996203      6.633414
  C      -4.333388     -5.817162      9.157458
  O      -5.532085     -5.812345      9.451822
  C      -0.119815     -4.701131      6.694700
  C       0.559346     -4.010143      5.676993
  C       1.944102     -3.858334      5.702554
  C       2.697604     -4.402724      6.746017
  C       2.016196     -5.094305      7.737576
  F       2.724056     -5.647200      8.758658
  C       0.633579     -5.255918      7.736140
  H      -2.974102     -1.819035      2.942419
  H      -4.957541     -2.212936      1.573972
  H      -3.979045     -2.603204      0.142075
  H      -4.468128      1.462088      1.418117
  H      -1.945646     -2.596878     -0.592311
  H       0.397408     -2.460301     -1.344192
  H       2.238453     -2.031624      0.307742
  H      -0.666739     -1.878501      3.470361
  H      -6.916731     -4.168932      4.786238
  H      -6.488528     -4.361271      1.821687
  H      -8.156251     -4.088874      2.320180
  H      -5.996270     -1.013315      4.133356
  H      -7.719989     -5.734625      6.306779
  H      -9.472002     -7.423333      6.803000
  H     -10.706582     -8.545814      4.922275
  H      -8.442812     -6.266621      2.074859
  H      -2.043088     -3.782790      6.801934
  H      -2.030560     -6.738389      7.502686
  H      -1.820235     -5.453941      8.690414
  H      -3.566605     -6.091321      9.927357
  H      -0.000191     -3.610339      4.830365
  H       2.441806     -3.313321      4.899579
  H       3.781770     -4.301732      6.793324
  H       0.178731     -5.816655      8.551522
  N      -2.833460     -2.779217      5.052225
  H      -1.835774     -2.658478      5.208181
  H      -3.366786     -1.916547      5.139514
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.936465310080
  N      -3.160646     -3.824478      2.511628
  C      -3.157182     -4.796639      1.430653
  C      -2.447278     -6.028164      1.942915
  N      -3.135423     -6.442925      3.185761
  C      -4.359670     -7.219166      2.858658
  C      -5.398234     -6.869046      3.885647
  N      -5.491334     -5.410653      3.895776
  Mo     -3.739846     -4.423881      4.367567
  N      -2.104937     -5.204198      5.290233
  C      -1.319237     -6.310007      4.755115
  C      -2.265750     -7.248345      4.065241
  H      -0.790195     -6.840125      5.563017
  H      -0.536210     -5.947556      4.063509
  H      -2.908791     -7.736942      4.810064
  H      -1.746076     -8.024018      3.477426
  H      -6.353219     -7.339610      3.620181
  H      -5.125293     -7.254792      4.887032
  H      -4.718991     -6.915121      1.867916
  H      -4.117641     -8.293784      2.829609
  H      -2.626411     -4.415449      0.546688
  H      -4.188483     -5.042703      1.111233
  H      -1.407002     -5.770232      2.177623
  H      -2.456495     -6.860163      1.219534
  C      -2.890864     -2.450294      2.055905
  C      -3.995305     -1.990520      1.064878
  C      -3.965234     -0.541186      0.706138
  S      -3.666558      0.043727     -0.806312
  C      -4.207106      0.456037      1.785013
  O      -4.170047      0.193241      2.982375
  C      -1.477228     -2.315398      1.505068
  C      -1.154375     -2.454824      0.147669
  C       0.172071     -2.367198     -0.283318
  C       1.205940     -2.132586      0.624420
  C       0.865186     -1.971942      1.962314
  F       1.853616     -1.716794      2.866514
  C      -0.443242     -2.053732      2.415463
  C      -6.865131     -4.845182      3.921651
  C      -7.127047     -3.992985      2.652695
  C      -6.888277     -2.519314      2.857601
  S      -7.685856     -1.351061      1.937167
  C      -5.990268     -2.082798      3.856307
  O      -5.163730     -2.813225      4.521434
  C      -7.951199     -5.878514      4.178891
  C      -8.249632     -6.224185      5.504439
  C      -9.223543     -7.182051      5.790016
  C      -9.921459     -7.816545      4.759795
  C      -9.613163     -7.460208      3.452189
  F     -10.278947     -8.067683      2.432034
  C      -8.649419     -6.509300      3.139449
  C      -1.650148     -4.793576      6.626898
  C      -2.285080     -5.681447      7.706068
  C      -3.766298     -5.501191      7.850458
  S      -4.806667     -4.989617      6.627573
  C      -4.345903     -5.826065      9.147593
  O      -5.545436     -5.823463      9.438684
  C      -0.128102     -4.698580      6.695332
  C       0.552983     -4.005398      5.680448
  C       1.937604     -3.852757      5.709779
  C       2.689220     -4.398378      6.753856
  C       2.005816     -5.092826      7.742330
  F       2.711467     -5.647911      8.763795
  C       0.623415     -5.255173      7.737439
  H      -2.964440     -1.814552      2.942979
  H      -4.951603     -2.181665      1.578819
  H      -3.982557     -2.587552      0.144056
  H      -4.393648      1.489377      1.413584
  H      -1.940408     -2.596263     -0.594053
  H       0.403722     -2.472646     -1.344236
  H       2.246512     -2.054089      0.309459
  H      -0.660743     -1.887773      3.469901
  H      -6.917045     -4.172294      4.789301
  H      -6.508678     -4.374244      1.821276
  H      -8.171967     -4.100254      2.332376
  H      -6.004559     -1.013264      4.113493
  H      -7.704877     -5.740487      6.317885
  H      -9.447402     -7.435019      6.827408
  H     -10.691002     -8.563297      4.955770
  H      -8.454833     -6.277780      2.091547
  H      -2.051657     -3.782053      6.800197
  H      -2.041821     -6.740344      7.494022
  H      -1.831458     -5.460663      8.685783
  H      -3.581787     -6.105002      9.918312
  H      -0.005759     -3.605495      4.833406
  H       2.437403     -3.305821      4.909248
  H       3.773198     -4.296495      6.803468
  H       0.167467     -5.818217      8.550717
  N      -2.840221     -2.774619      5.051737
  H      -1.844582     -2.649955      5.217153
  H      -3.378683     -1.915912      5.147492
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.936637297017
  N      -3.169843     -3.803584      2.496442
  C      -3.175382     -4.770040      1.409502
  C      -2.457182     -6.001216      1.909889
  N      -3.137420     -6.425010      3.154010
  C      -4.356850     -7.208137      2.828202
  C      -5.391139     -6.875769      3.864879
  N      -5.496408     -5.417930      3.887007
  Mo     -3.754811     -4.406089      4.349357
  N      -2.125903     -5.194627      5.275980
  C      -1.324649     -6.281337      4.725397
  C      -2.259534     -7.227091      4.028847
  H      -0.782579     -6.809897      5.525329
  H      -0.553361     -5.897798      4.031958
  H      -2.897581     -7.726042      4.770967
  H      -1.730634     -7.993529      3.437352
  H      -6.344444     -7.350553      3.601069
  H      -5.109400     -7.264696      4.862304
  H      -4.726625     -6.898412      1.843039
  H      -4.105917     -8.280397      2.787207
  H      -2.656803     -4.381066      0.522188
  H      -4.210025     -5.017792      1.103683
  H      -1.417278     -5.739436      2.142117
  H      -2.466311     -6.830152      1.183171
  C      -2.876723     -2.430716      2.051572
  C      -3.973714     -1.931986      1.070541
  C      -3.869975     -0.486926      0.707065
  S      -3.546017      0.077406     -0.809693
  C      -4.068865      0.517311      1.785341
  O      -4.146681      0.238934      2.977272
  C      -1.461366     -2.322328      1.498741
  C      -1.140914     -2.464028      0.141234
  C       0.187099     -2.398532     -0.288391
  C       1.224681     -2.183984      0.620533
  C       0.886430     -2.021343      1.958758
  F       1.878759     -1.786226      2.864234
  C      -0.423598     -2.081952      2.410999
  C      -6.874021     -4.864168      3.935709
  C      -7.167211     -4.026990      2.664856
  C      -6.930573     -2.548940      2.845951
  S      -7.760070     -1.401941      1.927079
  C      -6.017190     -2.092257      3.819401
  O      -5.179162     -2.808009      4.489488
  C      -7.946125     -5.907466      4.218671
  C      -8.215091     -6.251202      5.551009
  C      -9.172703     -7.218561      5.859176
  C      -9.883453     -7.864657      4.845008
  C      -9.605283     -7.509508      3.530354
  F     -10.284427     -8.127797      2.525510
  C      -8.658577     -6.549098      3.195687
  C      -1.677868     -4.791867      6.619408
  C      -2.317545     -5.689508      7.685639
  C      -3.798419     -5.501631      7.829465
  S      -4.829312     -4.965259      6.611861
  C      -4.384543     -5.845966      9.119534
  O      -5.585933     -5.843850      9.403737
  C      -0.156995     -4.691438      6.697688
  C       0.528589     -3.986605      5.694055
  C       1.912176     -3.828250      5.735471
  C       2.658892     -4.378907      6.780176
  C       1.970821     -5.085183      7.757727
  F       2.670833     -5.646204      8.779858
  C       0.589429     -5.253206      7.741194
  H      -2.932175     -1.803630      2.946176
  H      -4.931682     -2.077951      1.596666
  H      -3.996155     -2.532578      0.152172
  H      -4.128024      1.568184      1.419681
  H      -1.929117     -2.590432     -0.600974
  H       0.417134     -2.505917     -1.349514
  H       2.266882     -2.122337      0.307173
  H      -0.641591     -1.919139      3.465677
  H      -6.918451     -4.185585      4.799165
  H      -6.569620     -4.415197      1.821687
  H      -8.219527     -4.138951      2.370920
  H      -6.027377     -1.016986      4.051773
  H      -7.660122     -5.758338      6.351884
  H      -9.373002     -7.469837      6.901789
  H     -10.640802     -8.619102      5.058535
  H      -8.487167     -6.318696      2.143425
  H      -2.082424     -3.782400      6.796751
  H      -2.079452     -6.747688      7.465210
  H      -1.867207     -5.483018      8.670367
  H      -3.627078     -6.140460      9.890621
  H      -0.027789     -3.583544      4.847280
  H       2.416791     -3.272246      4.943864
  H       3.741927     -4.271837      6.837799
  H       0.131005     -5.825124      8.546939
  N      -2.855470     -2.761417      5.043609
  H      -1.866047     -2.629028      5.237963
  H      -3.402457     -1.908589      5.145728
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.936781981840
  N      -3.182839     -3.780847      2.481801
  C      -3.199341     -4.741140      1.388674
  C      -2.471105     -5.971831      1.875695
  N      -3.140451     -6.406172      3.121854
  C      -4.354201     -7.197951      2.799450
  C      -5.383420     -6.883541      3.846510
  N      -5.501797     -5.426714      3.879936
  Mo     -3.771435     -4.388355      4.330756
  N      -2.148082     -5.182512      5.260755
  C      -1.330031     -6.248343      4.694333
  C      -2.251664     -7.202479      3.990648
  H      -0.774163     -6.775056      5.485606
  H      -0.570628     -5.842904      4.000096
  H      -2.882817     -7.714306      4.729979
  H      -1.712017     -7.957761      3.394673
  H      -6.334772     -7.363653      3.585581
  H      -5.091152     -7.276422      4.839220
  H      -4.735309     -6.884000      1.819946
  H      -4.093410     -8.267445      2.747471
  H      -2.694314     -4.345162      0.497174
  H      -4.237421     -4.990594      1.097450
  H      -1.431342     -5.705068      2.103379
  H      -2.480221     -6.796564      1.144326
  C      -2.861204     -2.410272      2.050301
  C      -3.948015     -1.863704      1.083175
  C      -3.763915     -0.425873      0.721165
  S      -3.418062      0.121683     -0.798480
  C      -3.911457      0.579581      1.803857
  O      -4.095758      0.297144      2.983185
  C      -1.445412     -2.331793      1.493349
  C      -1.130610     -2.476545      0.135042
  C       0.197721     -2.434638     -0.296363
  C       1.240676     -2.240152      0.611183
  C       0.908089     -2.074235      1.950465
  F       1.905969     -1.856791      2.854343
  C      -0.402058     -2.113018      2.404892
  C      -6.884225     -4.886927      3.947792
  C      -7.205616     -4.070131      2.672029
  C      -6.971332     -2.587917      2.824224
  S      -7.829006     -1.466730      1.898558
  C      -6.045661     -2.106919      3.771946
  O      -5.198689     -2.804030      4.453348
  C      -7.941188     -5.939590      4.258526
  C      -8.183882     -6.274966      5.598001
  C      -9.125431     -7.250045      5.930589
  C      -9.846284     -7.912217      4.934024
  C      -9.595194     -7.564456      3.612023
  F     -10.285296     -8.197758      2.623961
  C      -8.665080     -6.596574      3.253485
  C      -1.708227     -4.788069      6.611249
  C      -2.351471     -5.696489      7.664830
  C      -3.832017     -5.503180      7.808254
  S      -4.852545     -4.939241      6.596613
  C      -4.423868     -5.869822      9.090279
  O      -5.627009     -5.869562      9.367996
  C      -0.188586     -4.681022      6.700446
  C       0.500641     -3.964541      5.707676
  C       1.883270     -3.801875      5.759395
  C       2.625626     -4.357812      6.804239
  C       1.933611     -5.074596      7.771919
  F       2.629029     -5.640893      8.794226
  C       0.553235     -5.248012      7.744638
  H      -2.894173     -1.794971      2.954325
  H      -4.905193     -1.960995      1.621883
  H      -4.010070     -2.462671      0.165607
  H      -3.842384      1.635319      1.453105
  H      -1.922619     -2.586008     -0.605837
  H       0.423760     -2.543975     -1.358169
  H       2.283365     -2.195665      0.296525
  H      -0.617773     -1.950536      3.460057
  H      -6.923405     -4.199760      4.804446
  H      -6.626862     -4.468891      1.820767
  H      -8.264053     -4.188158      2.402606
  H      -6.052312     -1.025099      3.972703
  H      -7.621186     -5.769548      6.385404
  H      -9.304703     -7.494575      6.978610
  H     -10.591564     -8.673068      5.166604
  H      -8.514992     -6.372173      2.196632
  H      -2.117373     -3.781616      6.794159
  H      -2.116436     -6.753331      7.435433
  H      -1.903056     -5.503076      8.653307
  H      -3.671452     -6.180699      9.859415
  H      -0.053569     -3.557659      4.861599
  H       2.392035     -3.238595      4.975361
  H       3.707799     -4.246589      6.868845
  H       0.092714     -5.828535      8.543039
  N      -2.874939     -2.746983      5.036021
  H      -1.892456     -2.606013      5.257990
  H      -3.431657     -1.900611      5.142049
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.936934409576
  N      -3.193962     -3.772720      2.477366
  C      -3.220675     -4.731509      1.382529
  C      -2.486106     -5.962533      1.861680
  N      -3.145034     -6.402041      3.111055
  C      -4.356837     -7.198577      2.796786
  C      -5.380836     -6.887507      3.850263
  N      -5.503058     -5.431425      3.884653
  Mo     -3.776834     -4.383292      4.324202
  N      -2.155717     -5.176650      5.252825
  C      -1.330251     -6.232444      4.677771
  C      -2.246141     -7.191940      3.973422
  H      -0.765436     -6.758088      5.463102
  H      -0.577069     -5.817210      3.982345
  H      -2.869917     -7.712786      4.713116
  H      -1.701014     -7.939999      3.373349
  H      -6.332306     -7.370132      3.594930
  H      -5.080490     -7.282628      4.839866
  H      -4.743999     -6.886658      1.819098
  H      -4.092773     -8.267236      2.744477
  H      -2.724961     -4.335822      0.485984
  H      -4.261215     -4.981257      1.101080
  H      -1.445419     -5.692654      2.082401
  H      -2.497139     -6.784085      1.126723
  C      -2.856020     -2.404573      2.051151
  C      -3.934208     -1.833911      1.088168
  C      -3.723214     -0.394866      0.744984
  S      -3.371623      0.166034     -0.768604
  C      -3.848425      0.596211      1.842927
  O      -4.045418      0.297139      3.016317
  C      -1.439640     -2.338810      1.494297
  C      -1.127939     -2.488383      0.135742
  C       0.199969     -2.455281     -0.297961
  C       1.245166     -2.264027      0.607306
  C       0.915751     -2.092391      1.946801
  F       1.916001     -1.874137      2.847719
  C      -0.393681     -2.123490      2.403606
  C      -6.889120     -4.898533      3.949895
  C      -7.210947     -4.097947      2.665054
  C      -6.974230     -2.614916      2.797886
  S      -7.830001     -1.509397      1.850006
  C      -6.049267     -2.119244      3.737657
  O      -5.206490     -2.804404      4.436354
  C      -7.941780     -5.952141      4.271857
  C      -8.183669     -6.274880      5.614536
  C      -9.123224     -7.248442      5.956804
  C      -9.843575     -7.921141      4.966941
  C      -9.593985     -7.585070      3.641785
  F     -10.284558     -8.227785      2.659997
  C      -8.665460     -6.619347      3.273469
  C      -1.719743     -4.785774      6.606401
  C      -2.361067     -5.699541      7.656713
  C      -3.841046     -5.505831      7.802304
  S      -4.856005     -4.918819      6.597089
  C      -4.432410     -5.887061      9.080011
  O      -5.635732     -5.888052      9.357742
  C      -0.200578     -4.672981      6.700615
  C       0.487157     -3.946691      5.713935
  C       1.869313     -3.781401      5.767335
  C       2.612083     -4.342105      6.809345
  C       1.921190     -5.065565      7.772719
  F       2.617840     -5.634084      8.792774
  C       0.541442     -5.243516      7.742275
  H      -2.879248     -1.795681      2.960086
  H      -4.893424     -1.919678      1.623867
  H      -4.003848     -2.423791      0.165630
  H      -3.744845      1.655440      1.512017
  H      -1.922033     -2.591226     -0.603757
  H       0.423771     -2.567016     -1.359924
  H       2.287251     -2.224929      0.290107
  H      -0.606057     -1.954064      3.458513
  H      -6.930725     -4.203211      4.799618
  H      -6.633543     -4.507644      1.818042
  H      -8.269888     -4.219172      2.398016
  H      -6.053164     -1.033049      3.915279
  H      -7.622053     -5.761659      6.397417
  H      -9.301549     -7.483235      7.007146
  H     -10.587344     -8.680965      5.207293
  H      -8.517891     -6.404117      2.214411
  H      -2.133560     -3.782157      6.794147
  H      -2.124524     -6.755219      7.423288
  H      -1.909085     -5.508722      8.643858
  H      -3.678414     -6.209709      9.842401
  H      -0.067517     -3.534309      4.870985
  H       2.377218     -3.213595      4.986228
  H       3.693875     -4.228540      6.875432
  H       0.081771     -5.830058      8.536615
  N      -2.882055     -2.741052      5.031161
  H      -1.902324     -2.599244      5.264891
  H      -3.440181     -1.894333      5.128437
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.937205330529
  N      -3.205183     -3.758296      2.468430
  C      -3.247399     -4.712331      1.370011
  C      -2.502129     -5.943648      1.836017
  N      -3.145743     -6.389648      3.089630
  C      -4.355591     -7.193253      2.788655
  C      -5.369527     -6.888651      3.855330
  N      -5.502187     -5.433512      3.890967
  Mo     -3.787271     -4.367865      4.312111
  N      -2.175290     -5.166369      5.245636
  C      -1.330900     -6.198423      4.653505
  C      -2.232036     -7.168109      3.943545
  H      -0.751779     -6.722568      5.429428
  H      -0.587917     -5.760819      3.960894
  H      -2.843064     -7.707118      4.680995
  H      -1.674535     -7.901571      3.336690
  H      -6.320522     -7.378820      3.612851
  H      -5.054549     -7.283975      4.840135
  H      -4.753294     -6.883040      1.814807
  H      -4.087243     -8.260873      2.733638
  H      -2.765930     -4.315522      0.466422
  H      -4.291217     -4.962394      1.102437
  H      -1.459589     -5.670170      2.044257
  H      -2.518112     -6.761163      1.096391
  C      -2.845110     -2.393902      2.048022
  C      -3.908268     -1.794661      1.084445
  C      -3.666102     -0.354213      0.766739
  S      -3.292997      0.225889     -0.733233
  C      -3.786489      0.621027      1.879920
  O      -4.022669      0.305757      3.042215
  C      -1.427098     -2.346818      1.493724
  C      -1.117081     -2.501022      0.134934
  C       0.211031     -2.482597     -0.299550
  C       1.257917     -2.301166      0.605417
  C       0.930541     -2.123475      1.944736
  F       1.933271     -1.911947      2.844509
  C      -0.378781     -2.140958      2.402021
  C      -6.894258     -4.914757      3.951272
  C      -7.219399     -4.138462      2.652130
  C      -6.980931     -2.654781      2.756459
  S      -7.833639     -1.570206      1.780796
  C      -6.058486     -2.137851      3.687103
  O      -5.219119     -2.806312      4.407490
  C      -7.937442     -5.969020      4.296213
  C      -8.167374     -6.274935      5.644895
  C      -9.101604     -7.246281      6.007275
  C      -9.829034     -7.933242      5.032545
  C      -9.590847     -7.613931      3.701233
  F     -10.288386     -8.270117      2.733310
  C      -8.667138     -6.651507      3.312368
  C      -1.742557     -4.787209      6.603250
  C      -2.383852     -5.712752      7.644646
  C      -3.862108     -5.511080      7.794510
  S      -4.869818     -4.879017      6.604633
  C      -4.454452     -5.904425      9.066456
  O      -5.656932     -5.896265      9.348720
  C      -0.223458     -4.670668      6.703194
  C       0.462066     -3.920659      5.732898
  C       1.843540     -3.751877      5.788969
  C       2.587859     -4.333069      6.818964
  C       1.899805     -5.078522      7.766659
  F       2.598681     -5.665390      8.774536
  C       0.520382     -5.261094      7.731853
  H      -2.858732     -1.791552      2.961687
  H      -4.874087     -1.869655      1.608714
  H      -3.979432     -2.372300      0.154779
  H      -3.640229      1.682397      1.573521
  H      -1.912838     -2.591918     -0.604338
  H       0.433840     -2.596651     -1.361429
  H       2.300015     -2.273005      0.287055
  H      -0.588249     -1.964622      3.456681
  H      -6.937232     -4.204265      4.788374
  H      -6.637955     -4.560486      1.813782
  H      -8.277467     -4.268366      2.386061
  H      -6.060202     -1.047719      3.839423
  H      -7.600389     -5.751267      6.416888
  H      -9.270422     -7.467947      7.062045
  H     -10.568770     -8.691649      5.289121
  H      -8.530183     -6.450038      2.249247
  H      -2.161956     -3.787820      6.801131
  H      -2.150619     -6.765482      7.395016
  H      -1.927597     -5.534377      8.631697
  H      -3.699533     -6.247590      9.819231
  H      -0.092555     -3.489757      4.899206
  H       2.348297     -3.166969      5.018891
  H       3.669391     -4.218125      6.887799
  H       0.062388     -5.866487      8.512682
  N      -2.899040     -2.722851      5.022304
  H      -1.931881     -2.592691      5.309197
  H      -3.456942     -1.874440      5.106357
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.937478693083
  N      -3.222120     -3.738613      2.457545
  C      -3.283386     -4.686363      1.355021
  C      -2.525234     -5.917694      1.804093
  N      -3.149741     -6.371314      3.063083
  C      -4.356850     -7.183433      2.775971
  C      -5.360121     -6.886796      3.855807
  N      -5.503574     -5.432382      3.898350
  Mo     -3.802286     -4.349566      4.298774
  N      -2.198730     -5.153038      5.236653
  C      -1.333643     -6.156401      4.622877
  C      -2.217775     -7.137231      3.906295
  H      -0.737322     -6.678729      5.387015
  H      -0.604842     -5.691622      3.933419
  H      -2.811843     -7.697924      4.641384
  H      -1.647005     -7.853045      3.290504
  H      -6.310864     -7.383798      3.625609
  H      -5.030456     -7.283759      4.834790
  H      -4.766616     -6.874863      1.806646
  H      -4.082957     -8.249549      2.717166
  H      -2.820242     -4.287349      0.443095
  H      -4.331016     -4.937503      1.105843
  H      -1.480543     -5.640320      1.996322
  H      -2.548716     -6.730755      1.059532
  C      -2.835215     -2.379420      2.045388
  C      -3.875915     -1.752681      1.074219
  C      -3.596787     -0.314706      0.774928
  S      -3.187064      0.272766     -0.711073
  C      -3.713533      0.653411      1.895764
  O      -3.996325      0.335159      3.047016
  C      -1.413894     -2.352788      1.498880
  C      -1.099510     -2.525125      0.142918
  C       0.229984     -2.520842     -0.287288
  C       1.274253     -2.333801      0.619332
  C       0.942782     -2.136098      1.954732
  F       1.943410     -1.914833      2.854420
  C      -0.368127     -2.141669      2.407790
  C      -6.901674     -4.929811      3.957195
  C      -7.236985     -4.181770      2.643924
  C      -6.989115     -2.698289      2.707954
  S      -7.833661     -1.639639      1.696279
  C      -6.067235     -2.155312      3.623737
  O      -5.234457     -2.802830      4.373489
  C      -7.930170     -5.987182      4.330315
  C      -8.140874     -6.276514      5.685747
  C      -9.064396     -7.248429      6.072735
  C      -9.800143     -7.952989      5.117156
  C      -9.579789     -7.651109      3.778829
  F     -10.284573     -8.324842      2.828381
  C      -8.666565     -6.688992      3.364975
  C      -1.768913     -4.789525      6.598728
  C      -2.409649     -5.729602      7.628760
  C      -3.885534     -5.519109      7.784002
  S      -4.886685     -4.839623      6.613278
  C      -4.481089     -5.930132      9.046969
  O      -5.682787     -5.912873      9.332767
  C      -0.250229     -4.671139      6.705953
  C       0.435037     -3.892517      5.758621
  C       1.816579     -3.725691      5.818226
  C       2.560528     -4.337057      6.831242
  C       1.873156     -5.109091      7.756742
  F       2.571957     -5.724848      8.747120
  C       0.493538     -5.291308      7.716344
  H      -2.842432     -1.782684      2.963149
  H      -4.851760     -1.810891      1.581548
  H      -3.944825     -2.321484      0.139218
  H      -3.521878      1.712012      1.606401
  H      -1.893209     -2.617077     -0.598272
  H       0.456381     -2.649054     -1.346688
  H       2.317368     -2.315532      0.303727
  H      -0.579611     -1.948143      3.459314
  H      -6.943782     -4.202421      4.779580
  H      -6.660449     -4.622417      1.811623
  H      -8.296808     -4.316789      2.388706
  H      -6.061364     -1.060998      3.741036
  H      -7.567545     -5.739663      6.443817
  H      -9.218282     -7.456635      7.132490
  H     -10.531720     -8.712230      5.393545
  H      -8.544420     -6.502818      2.297426
  H      -2.193888     -3.795413      6.809767
  H      -2.181262     -6.778294      7.358828
  H      -1.949296     -5.567113      8.616346
  H      -3.727339     -6.297169      9.790037
  H      -0.118483     -3.435656      4.938124
  H       2.319987     -3.119977      5.064085
  H       3.642167     -4.225203      6.903668
  H       0.035132     -5.920417      8.477844
  N      -2.918053     -2.701073      5.010743
  H      -1.962147     -2.578872      5.336221
  H      -3.480653     -1.856369      5.099604
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.937776246168
  N      -3.237348     -3.718355      2.447443
  C      -3.316074     -4.659476      1.341051
  C      -2.545127     -5.889592      1.773410
  N      -3.151593     -6.351372      3.037091
  C      -4.355498     -7.172388      2.762467
  C      -5.348194     -6.884436      3.854908
  N      -5.503358     -5.430812      3.903572
  Mo     -3.814053     -4.330682      4.285383
  N      -2.216673     -5.137742      5.225478
  C      -1.333529     -6.114217      4.591345
  C      -2.202432     -7.105649      3.870686
  H      -0.719801     -6.633757      5.343408
  H      -0.621081     -5.623730      3.903250
  H      -2.779608     -7.685012      4.604596
  H      -1.620472     -7.805627      3.246953
  H      -6.298012     -7.389154      3.637151
  H      -5.003566     -7.280611      4.828706
  H      -4.777582     -6.865829      1.797753
  H      -4.075162     -8.236679      2.699782
  H      -2.872429     -4.256699      0.421436
  H      -4.367175     -4.912621      1.111784
  H      -1.499484     -5.606645      1.952049
  H      -2.573997     -6.698816      1.024695
  C      -2.827061     -2.363502      2.043966
  C      -3.847500     -1.713043      1.067125
  C      -3.536522     -0.278671      0.781200
  S      -3.087973      0.309954     -0.692061
  C      -3.658757      0.687823      1.903647
  O      -3.987075      0.374336      3.044371
  C      -1.402294     -2.357611      1.505239
  C      -1.080997     -2.547190      0.152857
  C       0.250746     -2.559846     -0.269443
  C       1.291415     -2.371164      0.641515
  C       0.953422     -2.154369      1.971988
  F       1.950135     -1.929146      2.875227
  C      -0.360371     -2.144827      2.417272
  C      -6.906845     -4.942204      3.963817
  C      -7.255811     -4.225244      2.637004
  C      -6.995926     -2.742269      2.653458
  S      -7.824498     -1.713762      1.598190
  C      -6.077313     -2.171601      3.555278
  O      -5.252657     -2.797722      4.335125
  C      -7.921079     -6.001815      4.366251
  C      -8.110834     -6.275691      5.728105
  C      -9.022958     -7.248124      6.139923
  C      -9.768294     -7.968954      5.204081
  C      -9.568240     -7.682841      3.859176
  F     -10.281752     -8.372466      2.926796
  C      -8.666412     -6.720800      3.420408
  C      -1.791317     -4.790847      6.592587
  C      -2.435326     -5.746175      7.607899
  C      -3.909384     -5.526551      7.768638
  S      -4.902439     -4.800703      6.616247
  C      -4.510939     -5.954917      9.021239
  O      -5.712651     -5.928775      9.308086
  C      -0.273172     -4.672685      6.708530
  C       0.412019     -3.861684      5.788976
  C       1.793819     -3.698387      5.851861
  C       2.537615     -4.345674      6.842839
  C       1.850601     -5.148539      7.741415
  F       2.549070     -5.799201      8.709435
  C       0.470493     -5.328372      7.696013
  H      -2.828677     -1.773085      2.965920
  H      -4.831961     -1.756001      1.559909
  H      -3.914187     -2.273898      0.127130
  H      -3.431851      1.742163      1.624921
  H      -1.870875     -2.638892     -0.592313
  H       0.482608     -2.702197     -1.325846
  H       2.336388     -2.365817      0.331558
  H      -0.575072     -1.937043      3.465490
  H      -6.946275     -4.197134      4.769982
  H      -6.689697     -4.689259      1.809975
  H      -8.318754     -4.362823      2.397575
  H      -6.063643     -1.074082      3.635182
  H      -7.530243     -5.726359      6.471621
  H      -9.160274     -7.443832      7.204379
  H     -10.491407     -8.728755      5.500528
  H      -8.560656     -6.548657      2.348811
  H      -2.219549     -3.800757      6.815691
  H      -2.213658     -6.790741      7.317676
  H      -1.972624     -5.602438      8.597369
  H      -3.761711     -6.346620      9.756829
  H      -0.141446     -3.375216      4.985561
  H       2.295780     -3.067655      5.117538
  H       3.619563     -4.238288      6.918570
  H       0.011450     -5.984463      8.434062
  N      -2.943763     -2.678872      5.004564
  H      -2.003358     -2.564978      5.374967
  H      -3.510515     -1.836426      5.087850
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.938121094182
  N      -3.254957     -3.695266      2.437050
  C      -3.351167     -4.631627      1.328358
  C      -2.568232     -5.860849      1.743033
  N      -3.154262     -6.329695      3.013078
  C      -4.355234     -7.160066      2.754435
  C      -5.335347     -6.878590      3.859012
  N      -5.502124     -5.425946      3.911121
  Mo     -3.822248     -4.309277      4.273569
  N      -2.228334     -5.117247      5.213202
  C      -1.331505     -6.070191      4.559157
  C      -2.186966     -7.072194      3.837042
  H      -0.700756     -6.585756      5.299356
  H      -0.638599     -5.555819      3.869373
  H      -2.746298     -7.668190      4.571233
  H      -1.595555     -7.757646      3.205909
  H      -6.284191     -7.391443      3.655672
  H      -4.974759     -7.269494      4.828876
  H      -4.792400     -6.858108      1.794778
  H      -4.068002     -8.222375      2.689665
  H      -2.929912     -4.223705      0.400902
  H      -4.405678     -4.888220      1.122748
  H      -1.521355     -5.573476      1.906441
  H      -2.605053     -6.667148      0.991460
  C      -2.822770     -2.345181      2.041047
  C      -3.824510     -1.676805      1.058418
  C      -3.491382     -0.245729      0.781296
  S      -3.000935      0.340476     -0.679107
  C      -3.628976      0.723710      1.900067
  O      -3.988750      0.418953      3.033716
  C      -1.393824     -2.360857      1.511729
  C      -1.060921     -2.574465      0.165475
  C       0.274157     -2.606267     -0.243272
  C       1.308638     -2.411856      0.674714
  C       0.959623     -2.169960      1.997313
  F       1.948931     -1.939101      2.907432
  C      -0.358867     -2.142365      2.429590
  C      -6.910023     -4.949035      3.976398
  C      -7.277515     -4.264167      2.638950
  C      -6.998754     -2.784281      2.598381
  S      -7.798042     -1.791669      1.488104
  C      -6.085350     -2.183941      3.484979
  O      -5.271532     -2.786662      4.298317
  C      -7.909620     -6.013147      4.403696
  C      -8.080920     -6.277069      5.770197
  C      -8.979975     -7.253477      6.200976
  C      -9.730732     -7.988668      5.280657
  C      -9.549156     -7.712557      3.931091
  F     -10.267603     -8.415985      3.012898
  C      -8.660582     -6.746716      3.473590
  C      -1.806962     -4.787816      6.585400
  C      -2.457578     -5.756954      7.584844
  C      -3.929699     -5.528275      7.751151
  S      -4.914008     -4.755991      6.618116
  C      -4.541081     -5.976882      8.989954
  O      -5.743754     -5.941315      9.274839
  C      -0.289597     -4.675299      6.710845
  C       0.399028     -3.831492      5.824434
  C       1.781959     -3.678273      5.891552
  C       2.522577     -4.368564      6.855702
  C       1.831976     -5.203044      7.722062
  F       2.526497     -5.895255      8.663857
  C       0.450800     -5.373897      7.671147
  H      -2.820397     -1.759845      2.966051
  H      -4.817021     -1.709111      1.537005
  H      -3.886430     -2.229463      0.112846
  H      -3.385374      1.774927      1.623386
  H      -1.843502     -2.672231     -0.586367
  H       0.514945     -2.768824     -1.294777
  H       2.356457     -2.421986      0.374628
  H      -0.580390     -1.918008      3.472738
  H      -6.945573     -4.187196      4.766368
  H      -6.733917     -4.759092      1.814393
  H      -8.346432     -4.396780      2.425174
  H      -6.060590     -1.084525      3.522088
  H      -7.496064     -5.716823      6.502206
  H      -9.102205     -7.441072      7.268795
  H     -10.444124     -8.751542      5.592544
  H      -8.569128     -6.584041      2.399197
  H      -2.234556     -3.799857      6.819713
  H      -2.244469     -6.797423      7.275132
  H      -1.994161     -5.633282      8.577091
  H      -3.801248     -6.396896      9.719945
  H      -0.152752     -3.309525      5.042238
  H       2.285298     -3.020706      5.181923
  H       3.605205     -4.270656      6.935589
  H      -0.012478     -6.057425      8.381219
  N      -2.969063     -2.652043      4.995924
  H      -2.042168     -2.545946      5.400871
  H      -3.541419     -1.813704      5.082226
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.938492184927
  N      -3.271242     -3.672521      2.423218
  C      -3.385457     -4.604903      1.311809
  C      -2.593130     -5.834631      1.707899
  N      -3.158367     -6.309551      2.984382
  C      -4.356781     -7.148115      2.743995
  C      -5.321434     -6.873561      3.863364
  N      -5.500813     -5.421960      3.918474
  Mo     -3.830681     -4.288229      4.259266
  N      -2.241956     -5.099628      5.197351
  C      -1.331738     -6.027224      4.522756
  C      -2.173722     -7.040279      3.798396
  H      -0.683154     -6.536999      5.250874
  H      -0.660134     -5.489237      3.830193
  H      -2.717224     -7.651074      4.532251
  H      -1.572997     -7.711537      3.160849
  H      -6.269103     -7.394728      3.676594
  H      -4.942140     -7.258118      4.828491
  H      -4.811723     -6.849512      1.791363
  H      -4.063370     -8.208516      2.674719
  H      -2.985407     -4.190723      0.378134
  H      -4.443039     -4.864315      1.128335
  H      -1.544402     -5.545474      1.856167
  H      -2.639919     -6.637547      0.953345
  C      -2.817008     -2.328198      2.032079
  C      -3.798740     -1.640950      1.043407
  C      -3.439861     -0.213301      0.780632
  S      -2.907058      0.374098     -0.664899
  C      -3.592041      0.751816      1.900745
  O      -3.992072      0.449536      3.021489
  C      -1.383138     -2.367078      1.515862
  C      -1.036841     -2.603881      0.176923
  C       0.302270     -2.654372     -0.215208
  C       1.328628     -2.455835      0.711751
  C       0.966783     -2.191331      2.026160
  F       1.947205     -1.956676      2.944912
  C      -0.356670     -2.145237      2.442463
  C      -6.912347     -4.956008      3.993048
  C      -7.299044     -4.298873      2.648255
  C      -7.003092     -2.824139      2.557158
  S      -7.782217     -1.866733      1.402395
  C      -6.093338     -2.197591      3.427296
  O      -5.287854     -2.776832      4.268617
  C      -7.897843     -6.024566      4.443854
  C      -8.050297     -6.279285      5.814427
  C      -8.935194     -7.260306      6.263666
  C      -9.690510     -8.009643      5.358547
  C      -9.528201     -7.742415      4.004792
  F     -10.251515     -8.459277      3.100832
  C      -8.654085     -6.772096      3.529198
  C      -1.826003     -4.784993      6.575739
  C      -2.482574     -5.766631      7.559185
  C      -3.952711     -5.528620      7.730590
  S      -4.923023     -4.706640      6.619073
  C      -4.574695     -6.003262      8.952989
  O      -5.778787     -5.960777      9.234086
  C      -0.309763     -4.674838      6.710983
  C       0.381292     -3.798928      5.858717
  C       1.764617     -3.651366      5.932794
  C       2.502723     -4.379335      6.870608
  C       1.809326     -5.244718      7.704152
  F       2.501022     -5.973410      8.620203
  C       0.428011     -5.410938      7.645379
  H      -2.811739     -1.746250      2.959073
  H      -4.798043     -1.662800      1.508108
  H      -3.856548     -2.183523      0.091633
  H      -3.319464      1.799381      1.636511
  H      -1.810721     -2.706604     -0.583197
  H       0.553636     -2.835086     -1.261279
  H       2.379602     -2.480551      0.423877
  H      -0.588698     -1.905901      3.479852
  H      -6.944763     -4.180558      4.769382
  H      -6.782437     -4.822955      1.824261
  H      -8.374432     -4.422243      2.462167
  H      -6.060102     -1.097792      3.426651
  H      -7.461351     -5.708577      6.534940
  H      -9.041828     -7.440532      7.334441
  H     -10.393068     -8.776429      5.685192
  H      -8.577583     -6.617438      2.452460
  H      -2.254614     -3.799612      6.819665
  H      -2.277560     -6.802886      7.230980
  H      -2.018832     -5.663673      8.553837
  H      -3.845575     -6.454174      9.675331
  H      -0.168661     -3.244724      5.097636
  H       2.269470     -2.967854      5.249070
  H       3.585456     -4.287067      6.955768
  H      -0.038206     -6.120451      8.327372
  N      -2.987515     -2.627026      4.981028
  H      -2.074315     -2.527091      5.417509
  H      -3.563245     -1.790855      5.066784
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.938936015319
  N      -3.282254     -3.652304      2.404195
  C      -3.412695     -4.587872      1.294219
  C      -2.617241     -5.819269      1.674178
  N      -3.161471     -6.293311      2.960185
  C      -4.360938     -7.134794      2.744988
  C      -5.304855     -6.860749      3.879705
  N      -5.492882     -5.409850      3.931180
  Mo     -3.822298     -4.264562      4.247904
  N      -2.234705     -5.079928      5.176748
  C      -1.324638     -5.997034      4.486471
  C      -2.163539     -7.017575      3.766565
  H      -0.663208     -6.500573      5.206123
  H      -0.674369     -5.447299      3.782659
  H      -2.699101     -7.630888      4.504045
  H      -1.560615     -7.684451      3.127001
  H      -6.252747     -7.387579      3.712948
  H      -4.905427     -7.231076      4.842421
  H      -4.839221     -6.840805      1.801874
  H      -4.065007     -8.194274      2.671654
  H      -3.033708     -4.165471      0.355843
  H      -4.473258     -4.851179      1.134499
  H      -1.565095     -5.534845      1.807035
  H      -2.679668     -6.621713      0.920746
  C      -2.821727     -2.312454      2.004786
  C      -3.794695     -1.631118      1.006213
  C      -3.440758     -0.200923      0.750374
  S      -2.866809      0.389127     -0.681415
  C      -3.639655      0.759144      1.864730
  O      -4.077730      0.453979      2.970058
  C      -1.380435     -2.368082      1.508303
  C      -1.010436     -2.629560      0.181130
  C       0.335726     -2.699131     -0.181233
  C       1.346569     -2.499754      0.763552
  C       0.961512     -2.214559      2.066605
  F       1.924913     -1.987496      3.004853
  C      -0.370195     -2.144442      2.453749
  C      -6.903776     -4.944737      4.023032
  C      -7.314988     -4.300576      2.681590
  C      -6.997702     -2.832226      2.549263
  S      -7.757825     -1.900715      1.361329
  C      -6.091167     -2.189638      3.406603
  O      -5.288891     -2.753630      4.263563
  C      -7.881087     -6.021568      4.480969
  C      -8.020197     -6.284397      5.851475
  C      -8.890922     -7.277119      6.303120
  C      -9.645080     -8.030362      5.400066
  C      -9.498004     -7.754014      4.046352
  F     -10.221736     -8.474152      3.145122
  C      -8.638771     -6.771346      3.569467
  C      -1.826736     -4.779955      6.564409
  C      -2.498110     -5.770458      7.527031
  C      -3.966273     -5.520987      7.703091
  S      -4.915607     -4.648536      6.612992
  C      -4.603983     -6.028963      8.903521
  O      -5.811222     -5.977838      9.175064
  C      -0.312615     -4.678824      6.714201
  C       0.389179     -3.770709      5.906309
  C       1.772455     -3.631905      6.001627
  C       2.499773     -4.401688      6.912904
  C       1.794476     -5.300263      7.702416
  F       2.475020     -6.070500      8.592696
  C       0.413882     -5.457388      7.624559
  H      -2.822567     -1.723680      2.926919
  H      -4.798414     -1.663771      1.459735
  H      -3.838753     -2.165681      0.048784
  H      -3.376638      1.810931      1.604059
  H      -1.768079     -2.742416     -0.594059
  H       0.605910     -2.898965     -1.219238
  H       2.402988     -2.542068      0.498679
  H      -0.624894     -1.895677      3.483055
  H      -6.931371     -4.165261      4.794963
  H      -6.848019     -4.855348      1.848375
  H      -8.400171     -4.398858      2.536727
  H      -6.053066     -1.090058      3.381327
  H      -7.430405     -5.711562      6.569584
  H      -8.985353     -7.463887      7.373943
  H     -10.336489     -8.806740      5.728255
  H      -8.572717     -6.609401      2.492975
  H      -2.249590     -3.793114      6.814092
  H      -2.305908     -6.803717      7.182435
  H      -2.037623     -5.694079      8.526240
  H      -3.894194     -6.515869      9.620958
  H      -0.152540     -3.180297      5.166980
  H       2.287028     -2.918865      5.355684
  H       3.581774     -4.316431      7.012651
  H      -0.062247     -6.192380      8.271768
  N      -2.981644     -2.599188      4.955671
  H      -2.072495     -2.501896      5.401452
  H      -3.555677     -1.761838      5.044504
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.939490941182
  N      -3.303397     -3.623582      2.385362
  C      -3.451455     -4.556065      1.272831
  C      -2.643829     -5.785087      1.634357
  N      -3.162935     -6.265105      2.927361
  C      -4.356094     -7.118680      2.733979
  C      -5.283521     -6.854518      3.886015
  N      -5.489924     -5.405610      3.938894
  Mo     -3.835003     -4.237799      4.231377
  N      -2.250781     -5.052427      5.156247
  C      -1.324227     -5.938990      4.447719
  C      -2.145153     -6.972563      3.722171
  H      -0.645205     -6.433744      5.156687
  H      -0.694149     -5.365856      3.743861
  H      -2.665257     -7.601323      4.457909
  H      -1.530409     -7.622280      3.076555
  H      -6.227624     -7.393049      3.737468
  H      -4.861635     -7.217141      4.842032
  H      -4.855172     -6.829772      1.800020
  H      -4.051237     -8.175381      2.654444
  H      -3.090900     -4.127270      0.330407
  H      -4.513588     -4.822883      1.130100
  H      -1.590409     -5.497071      1.750519
  H      -2.715038     -6.584018      0.878018
  C      -2.811803     -2.293742      1.990274
  C      -3.764020     -1.574198      0.998975
  C      -3.362219     -0.151050      0.770347
  S      -2.757962      0.442881     -0.648164
  C      -3.532203      0.789339      1.904352
  O      -3.971057      0.468794      3.005301
  C      -1.373319     -2.391584      1.493727
  C      -1.011923     -2.653824      0.164946
  C       0.332011     -2.769971     -0.195610
  C       1.347261     -2.620609      0.753092
  C       0.970938     -2.335432      2.059365
  F       1.940254     -2.160601      3.002646
  C      -0.357311     -2.215539      2.443869
  C      -6.905906     -4.958830      4.040339
  C      -7.335077     -4.332676      2.696409
  C      -7.013995     -2.868270      2.535610
  S      -7.775275     -1.965176      1.324778
  C      -6.112668     -2.204514      3.380451
  O      -5.309144     -2.744537      4.251635
  C      -7.865285     -6.043801      4.516896
  C      -7.982038     -6.301630      5.890189
  C      -8.834953     -7.302019      6.358464
  C      -9.593241     -8.067532      5.469397
  C      -9.468647     -7.795583      4.112560
  F     -10.197702     -8.527545      3.225104
  C      -8.627111     -6.806014      3.619155
  C      -1.857750     -4.771762      6.554359
  C      -2.533660     -5.781362      7.492536
  C      -4.000930     -5.525290      7.671191
  S      -4.930254     -4.600398      6.608960
  C      -4.646868     -6.069771      8.850346
  O      -5.855810     -6.018282      9.116739
  C      -0.346485     -4.660237      6.719923
  C       0.349000     -3.707667      5.959700
  C       1.728381     -3.551647      6.077214
  C       2.458869     -4.349812      6.960676
  C       1.759706     -5.293440      7.702416
  F       2.444730     -6.090899      8.564654
  C       0.382708     -5.467282      7.602971
  H      -2.793215     -1.710878      2.916311
  H      -4.768216     -1.585409      1.449847
  H      -3.821222     -2.091893      0.033435
  H      -3.202105      1.830460      1.679275
  H      -1.771528     -2.730125     -0.613051
  H       0.596805     -2.968009     -1.235323
  H       2.401833     -2.701108      0.489874
  H      -0.608192     -1.969523      3.475018
  H      -6.938125     -4.173027      4.805460
  H      -6.892223     -4.905099      1.862313
  H      -8.424371     -4.424684      2.575100
  H      -6.079582     -1.105451      3.332699
  H      -7.387710     -5.720140      6.597535
  H      -8.911383     -7.485029      7.431295
  H     -10.270706     -8.850564      5.810474
  H      -8.578874     -6.647461      2.541270
  H      -2.290079     -3.792473      6.816402
  H      -2.344508     -6.807326      7.124792
  H      -2.074076     -5.730675      8.493655
  H      -3.945388     -6.588446      9.552798
  H      -0.193707     -3.090835      5.243417
  H       2.238390     -2.801358      5.471202
  H       3.538096     -4.251467      7.076090
  H      -0.088817     -6.235671      8.213667
  N      -2.994780     -2.568733      4.934857
  H      -2.096850     -2.471881      5.403625
  H      -3.575487     -1.736754      5.032016
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.940118180698
  N      -3.321440     -3.596754      2.375946
  C      -3.488038     -4.525879      1.262421
  C      -2.666654     -5.751597      1.607749
  N      -3.161132     -6.236969      2.907264
  C      -4.346776     -7.104062      2.735002
  C      -5.260587     -6.846926      3.901889
  N      -5.484739     -5.400133      3.951960
  Mo     -3.847378     -4.210269      4.222653
  N      -2.266221     -5.022064      5.144786
  C      -1.322014     -5.876241      4.419842
  C      -2.123479     -6.924275      3.691019
  H      -0.623591     -6.360353      5.117195
  H      -0.713240     -5.279076      3.716885
  H      -2.625133     -7.568619      4.426364
  H      -1.497040     -7.556056      3.039045
  H      -6.200056     -7.397794      3.770718
  H      -4.818514     -7.201143      4.851791
  H      -4.863184     -6.822945      1.808155
  H      -4.033131     -8.158165      2.652914
  H      -3.145646     -4.093822      0.314853
  H      -4.551287     -4.795178      1.136285
  H      -1.612874     -5.457662      1.706791
  H      -2.744717     -6.547805      0.848996
  C      -2.801356     -2.276802      1.984925
  C      -3.734133     -1.523964      0.999610
  C      -3.296680     -0.105244      0.803041
  S      -2.658094      0.497199     -0.596147
  C      -3.456655      0.815223      1.954094
  O      -3.940798      0.485773      3.033797
  C      -1.366737     -2.411071      1.486260
  C      -1.017345     -2.669223      0.153722
  C       0.321765     -2.827860     -0.211068
  C       1.342095     -2.726292      0.737369
  C       0.978098     -2.445019      2.048761
  F       1.954847     -2.314636      2.991419
  C      -0.343813     -2.282804      2.436905
  C      -6.907268     -4.972983      4.050566
  C      -7.340522     -4.369371      2.697478
  C      -7.012799     -2.910261      2.506164
  S      -7.754844     -2.042077      1.256342
  C      -6.125486     -2.222231      3.346178
  O      -5.329165     -2.735956      4.238820
  C      -7.851768     -6.063062      4.542835
  C      -7.958261     -6.308489      5.919134
  C      -8.798372     -7.312869      6.401539
  C      -9.554012     -8.094138      5.524156
  C      -9.439838     -7.833769      4.164203
  F     -10.167426     -8.580765      3.288024
  C      -8.610696     -6.841192      3.656224
  C      -1.883941     -4.758304      6.550118
  C      -2.563916     -5.782429      7.469141
  C      -4.030987     -5.520940      7.648355
  S      -4.942956     -4.548771      6.614027
  C      -4.684661     -6.101813      8.804413
  O      -5.895486     -6.053553      9.064482
  C      -0.374109     -4.644897      6.726737
  C       0.319455     -3.667096      5.998197
  C       1.697833     -3.511029      6.122635
  C       2.428971     -4.332872      6.983545
  C       1.731667     -5.300836      7.694700
  F       2.418902     -6.121022      8.533240
  C       0.355594     -5.476578      7.585487
  H      -2.766139     -1.700185      2.914959
  H      -4.740607     -1.521240      1.443939
  H      -3.795564     -2.024994      0.026024
  H      -3.116994      1.857486      1.750874
  H      -1.780452     -2.707623     -0.623594
  H       0.578325     -3.020208     -1.253844
  H       2.392824     -2.839335      0.470849
  H      -0.586050     -2.039762      3.470840
  H      -6.950898     -4.178418      4.805941
  H      -6.910210     -4.960932      1.870379
  H      -8.431837     -4.456581      2.587436
  H      -6.096095     -1.124413      3.271814
  H      -7.365805     -5.715346      6.618411
  H      -8.866607     -7.486297      7.476450
  H     -10.221365     -8.880807      5.876385
  H      -8.571086     -6.692027      2.576769
  H      -2.321680     -3.784165      6.821310
  H      -2.376304     -6.801788      7.082462
  H      -2.103814     -5.751963      8.470648
  H      -3.988419     -6.647794      9.490687
  H      -0.222614     -3.029972      5.300131
  H       2.207091     -2.743014      5.539327
  H       3.507537     -4.234221      7.104040
  H      -0.114938     -6.265058      8.170942
  N      -3.009421     -2.537812      4.925287
  H      -2.125699     -2.442124      5.420862
  H      -3.597131     -1.710880      5.024900
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.940826516927
  N      -3.335890     -3.573382      2.377994
  C      -3.519109     -4.501120      1.267530
  C      -2.683563     -5.722599      1.600871
  N      -3.155171     -6.211055      2.906962
  C      -4.333769     -7.090757      2.755723
  C      -5.236610     -6.834545      3.933741
  N      -5.475507     -5.389956      3.972944
  Mo     -3.852733     -4.180860      4.226322
  N      -2.270482     -4.987084      5.143982
  C      -1.313715     -5.816755      4.407623
  C      -2.100077     -6.877949      3.682605
  H      -0.596624     -6.289965      5.093546
  H      -0.725343     -5.201286      3.703263
  H      -2.582843     -7.532192      4.421820
  H      -1.465744     -7.496337      3.025465
  H      -6.171250     -7.397714      3.819791
  H      -4.777475     -7.176666      4.879632
  H      -4.864269     -6.820975      1.833456
  H      -4.013226     -8.143079      2.676426
  H      -3.194123     -4.068757      0.313596
  H      -4.582748     -4.772306      1.157789
  H      -1.630339     -5.421677      1.682707
  H      -2.767318     -6.518208      0.841661
  C      -2.801360     -2.260782      1.981536
  C      -3.723827     -1.503047      0.989957
  C      -3.285875     -0.080559      0.812610
  S      -2.616166      0.527077     -0.567593
  C      -3.483036      0.838115      1.960107
  O      -3.985023      0.498628      3.029312
  C      -1.367541     -2.414104      1.484499
  C      -1.028012     -2.667440      0.148370
  C       0.305988     -2.855690     -0.223002
  C       1.330047     -2.786627      0.722546
  C       0.976791     -2.509199      2.038330
  F       1.960725     -2.405749      2.975999
  C      -0.339360     -2.320719      2.433029
  C      -6.904550     -4.979680      4.056339
  C      -7.328293     -4.398478      2.690140
  C      -6.988194     -2.945699      2.469158
  S      -7.685581     -2.113726      1.168344
  C      -6.126611     -2.233015      3.316868
  O      -5.345808     -2.722201      4.235371
  C      -7.840401     -6.072472      4.555489
  C      -7.949829     -6.305750      5.933805
  C      -8.783845     -7.312343      6.422013
  C      -9.530655     -8.107103      5.549226
  C      -9.413616     -7.858078      4.187445
  F     -10.133167     -8.617944      3.315557
  C      -8.589864     -6.864289      3.672762
  C      -1.892633     -4.738311      6.553800
  C      -2.580762     -5.772123      7.456290
  C      -4.049409     -5.509116      7.632028
  S      -4.946571     -4.492097      6.627213
  C      -4.711383     -6.127875      8.761840
  O      -5.923802     -6.082070      9.016243
  C      -0.382613     -4.639297      6.741056
  C       0.325122     -3.657669      6.032368
  C       1.706868     -3.530675      6.152640
  C       2.425344     -4.380999      6.996681
  C       1.713787     -5.349261      7.691431
  F       2.389691     -6.197363      8.510935
  C       0.334771     -5.500011      7.580494
  H      -2.763381     -1.681133      2.910273
  H      -4.736498     -1.504379      1.421364
  H      -3.770362     -1.999398      0.013244
  H      -3.140433      1.881837      1.773021
  H      -1.794891     -2.680103     -0.625686
  H       0.554879     -3.043481     -1.268449
  H       2.377168     -2.920726      0.451352
  H      -0.572293     -2.081503      3.469430
  H      -6.965147     -4.176509      4.801475
  H      -6.902728     -5.010006      1.875240
  H      -8.420398     -4.479294      2.581086
  H      -6.101903     -1.136875      3.217121
  H      -7.365306     -5.702507      6.631403
  H      -8.854347     -7.476482      7.498262
  H     -10.193224     -8.895608      5.906316
  H      -8.547839     -6.724682      2.592217
  H      -2.326884     -3.763902      6.829219
  H      -2.393679     -6.786023      7.055393
  H      -2.121089     -5.757782      8.458543
  H      -4.018381     -6.695270      9.433836
  H      -0.206862     -2.998916      5.347543
  H       2.229347     -2.766600      5.577123
  H       3.506043     -4.304264      7.114181
  H      -0.147921     -6.293947      8.149154
  N      -3.021838     -2.504373      4.929709
  H      -2.153307     -2.409414      5.451191
  H      -3.615870     -1.680977      5.023935
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.941488873961
  N      -3.346996     -3.557446      2.369002
  C      -3.545919     -4.484199      1.260929
  C      -2.704803     -5.706021      1.582004
  N      -3.154641     -6.194919      2.894976
  C      -4.329339     -7.082701      2.768267
  C      -5.216680     -6.822002      3.958076
  N      -5.467361     -5.379351      3.986031
  Mo     -3.853558     -4.156672      4.219203
  N      -2.271962     -4.961624      5.130779
  C      -1.307786     -5.772856      4.382654
  C      -2.083556     -6.845164      3.662613
  H      -0.574504     -6.236271      5.057474
  H      -0.739508     -5.143678      3.674539
  H      -2.549424     -7.506149      4.406297
  H      -1.444043     -7.453454      3.001048
  H      -6.147663     -7.395324      3.865588
  H      -4.738528     -7.149135      4.899561
  H      -4.876268     -6.824638      1.852012
  H      -4.004880     -8.134190      2.692923
  H      -3.234913     -4.051196      0.302173
  H      -4.610721     -4.754297      1.166273
  H      -1.650874     -5.404316      1.647218
  H      -2.799054     -6.500843      0.823108
  C      -2.797028     -2.251280      1.971457
  C      -3.707535     -1.485789      0.974940
  C      -3.270127     -0.060627      0.816637
  S      -2.565787      0.554623     -0.541754
  C      -3.499224      0.852196      1.963178
  O      -4.027086      0.505291      3.017508
  C      -1.362878     -2.426340      1.483094
  C      -1.016925     -2.676407      0.148241
  C       0.316616     -2.890919     -0.212070
  C       1.332843     -2.850748      0.743823
  C       0.973100     -2.576302      2.058831
  F       1.949596     -2.501706      3.007149
  C      -0.342421     -2.364459      2.442099
  C      -6.898866     -4.978445      4.067952
  C      -7.328613     -4.416177      2.696701
  C      -6.973318     -2.971844      2.443948
  S      -7.640243     -2.170175      1.108202
  C      -6.127253     -2.238549      3.290196
  O      -5.356294     -2.705539      4.228920
  C      -7.825361     -6.072262      4.580209
  C      -7.918907     -6.301696      5.960330
  C      -8.743847     -7.310142      6.460017
  C      -9.497566     -8.109797      5.597547
  C      -9.395707     -7.864576      4.233869
  F     -10.122112     -8.629474      3.371900
  C      -8.580426     -6.869851      3.707378
  C      -1.902941     -4.730846      6.546579
  C      -2.601001     -5.778745      7.424725
  C      -4.071917     -5.515733      7.592993
  S      -4.942719     -4.437170      6.628235
  C      -4.750561     -6.176020      8.688062
  O      -5.965619     -6.130698      8.931754
  C      -0.394630     -4.633579      6.746314
  C       0.311346     -3.623047      6.077710
  C       1.692758     -3.498272      6.202573
  C       2.412179     -4.379290      7.014006
  C       1.701867     -5.373354      7.673099
  F       2.378730     -6.249453      8.461730
  C       0.323033     -5.522643      7.555439
  H      -2.756601     -1.671020      2.900077
  H      -4.725995     -1.491845      1.393030
  H      -3.740180     -1.973054     -0.006777
  H      -3.155189      1.897826      1.791478
  H      -1.777412     -2.669456     -0.631916
  H       0.571281     -3.077142     -1.256440
  H       2.379489     -3.005741      0.481878
  H      -0.581430     -2.133235      3.478854
  H      -6.964066     -4.167625      4.804579
  H      -6.922547     -5.048294      1.887832
  H      -8.423335     -4.484401      2.602974
  H      -6.106528     -1.144560      3.167363
  H      -7.328393     -5.696121      6.651041
  H      -8.801058     -7.471969      7.537435
  H     -10.153439     -8.899676      5.963962
  H      -8.549551     -6.733638      2.626038
  H      -2.339141     -3.759493      6.829894
  H      -2.414033     -6.785251      7.005736
  H      -2.147411     -5.785235      8.430065
  H      -4.069641     -6.780194      9.340204
  H      -0.222837     -2.936831      5.421538
  H       2.214607     -2.712728      5.655201
  H       3.492808     -4.305203      7.134346
  H      -0.158699     -6.338336      8.093471
  N      -3.024929     -2.476347      4.917046
  H      -2.168280     -2.383654      5.458228
  H      -3.623383     -1.655776      5.010773
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.942084635537
  N      -3.355832     -3.548007      2.368413
  C      -3.560990     -4.476159      1.263647
  C      -2.722500     -5.701955      1.578664
  N      -3.156264     -6.189999      2.896653
  C      -4.329564     -7.080642      2.793952
  C      -5.203116     -6.807025      3.991075
  N      -5.461694     -5.366565      4.003275
  Mo     -3.850810     -4.135404      4.220831
  N      -2.264975     -4.938459      5.123653
  C      -1.301043     -5.744132      4.367486
  C      -2.072674     -6.826491      3.659361
  H      -0.552487     -6.196790      5.031907
  H      -0.751166     -5.110649      3.650029
  H      -2.523408     -7.488128      4.411084
  H      -1.432010     -7.430611      2.994859
  H      -6.131329     -7.388262      3.920362
  H      -4.708668     -7.116868      4.929886
  H      -4.889367     -6.836131      1.881432
  H      -4.005030     -8.132776      2.728041
  H      -3.252541     -4.044707      0.302202
  H      -4.626926     -4.742672      1.173832
  H      -1.667495     -5.403176      1.632117
  H      -2.827042     -6.496050      0.820518
  C      -2.798363     -2.245689      1.962149
  C      -3.705085     -1.490983      0.954206
  C      -3.286032     -0.062131      0.791772
  S      -2.559153      0.551187     -0.553983
  C      -3.548044      0.858851      1.926104
  O      -4.091208      0.515833      2.972671
  C      -1.364027     -2.432496      1.481696
  C      -1.011302     -2.678703      0.148203
  C       0.322605     -2.905356     -0.203320
  C       1.332218     -2.879791      0.760782
  C       0.965398     -2.609435      2.074675
  F       1.935075     -2.552229      3.030883
  C      -0.351465     -2.390008      2.449480
  C      -6.893777     -4.970725      4.077952
  C      -7.327495     -4.415084      2.707589
  C      -6.959758     -2.977083      2.438975
  S      -7.593870     -2.188870      1.080455
  C      -6.130750     -2.231149      3.292392
  O      -5.365494     -2.681065      4.245405
  C      -7.815484     -6.069016      4.587812
  C      -7.893660     -6.312241      5.966371
  C      -8.712312     -7.326620      6.464270
  C      -9.475991     -8.117361      5.601920
  C      -9.388460     -7.858781      4.239757
  F     -10.123886     -8.615621      3.377818
  C      -8.578175     -6.859051      3.714590
  C      -1.897385     -4.719068      6.543700
  C      -2.606146     -5.769984      7.407066
  C      -4.079890     -5.511978      7.562511
  S      -4.927015     -4.381093      6.634626
  C      -4.771999     -6.207155      8.627393
  O      -5.986044     -6.152297      8.874956
  C      -0.390999     -4.630981      6.755084
  C       0.321955     -3.600132      6.124435
  C       1.704740     -3.490603      6.252641
  C       2.417152     -4.406545      7.031398
  C       1.698952     -5.415215      7.659550
  F       2.367436     -6.321774      8.420539
  C       0.318995     -5.550226      7.537244
  H      -2.759728     -1.656955      2.885456
  H      -4.727900     -1.505869      1.362153
  H      -3.722482     -1.980157     -0.026882
  H      -3.218786      1.908364      1.750151
  H      -1.767976     -2.665284     -0.635391
  H       0.582504     -3.091985     -1.246378
  H       2.379301     -3.045448      0.506925
  H      -0.597272     -2.172977      3.488106
  H      -6.964525     -4.159213      4.813826
  H      -6.936716     -5.057558      1.899847
  H      -8.424254     -4.471579      2.626317
  H      -6.120968     -1.138546      3.157200
  H      -7.294342     -5.717136      6.658519
  H      -8.755239     -7.500885      7.540459
  H     -10.127778     -8.911168      5.967401
  H      -8.556274     -6.712909      2.634300
  H      -2.329286     -3.746274      6.829507
  H      -2.417923     -6.774517      6.984200
  H      -2.160459     -5.782142      8.416384
  H      -4.099313     -6.839359      9.261893
  H      -0.210356     -2.880289      5.501542
  H       2.234308     -2.691648      5.731467
  H       3.498647     -4.345552      7.152390
  H      -0.168749     -6.380096      8.047660
  N      -3.021148     -2.449872      4.908795
  H      -2.176440     -2.360894      5.468942
  H      -3.624893     -1.633010      5.004344
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.942572026191
  N      -3.369061     -3.532402      2.361527
  C      -3.585414     -4.461509      1.257666
  C      -2.740311     -5.685958      1.560356
  N      -3.154419     -6.176339      2.882324
  C      -4.322845     -7.073643      2.799763
  C      -5.182469     -6.799125      4.007880
  N      -5.454492     -5.360528      4.018691
  Mo     -3.856022     -4.114693      4.214997
  N      -2.272708     -4.916886      5.114569
  C      -1.299488     -5.698424      4.343272
  C      -2.055809     -6.795366      3.636502
  H      -0.533642     -6.136488      4.997603
  H      -0.773113     -5.049253      3.621903
  H      -2.489603     -7.467405      4.389227
  H      -1.407053     -7.386152      2.967899
  H      -6.106633     -7.388197      3.954842
  H      -4.671378     -7.099072      4.941098
  H      -4.895943     -6.836774      1.893466
  H      -3.993886     -8.124611      2.734905
  H      -3.290550     -4.028753      0.293093
  H      -4.651724     -4.731649      1.181565
  H      -1.685125     -5.384194      1.600658
  H      -2.852719     -6.478204      0.801520
  C      -2.798687     -2.235610      1.952751
  C      -3.692850     -1.471234      0.941664
  C      -3.258019     -0.046413      0.789420
  S      -2.509995      0.568079     -0.544188
  C      -3.528032      0.871494      1.924936
  O      -4.089182      0.528522      2.961105
  C      -1.364659     -2.440918      1.479775
  C      -1.003059     -2.690526      0.149503
  C       0.331350     -2.932676     -0.189080
  C       1.332397     -2.920895      0.784715
  C       0.956693     -2.648636      2.095617
  F       1.917111     -2.606133      3.062040
  C      -0.360906     -2.412605      2.457681
  C      -6.889592     -4.974217      4.091345
  C      -7.327225     -4.437964      2.715082
  C      -6.945570     -3.010119      2.413589
  S      -7.548795     -2.258089      1.020701
  C      -6.129484     -2.242781      3.259403
  O      -5.378025     -2.668486      4.235475
  C      -7.803131     -6.074646      4.614263
  C      -7.869752     -6.310913      5.994638
  C      -8.679052     -7.326930      6.504085
  C      -9.444747     -8.126767      5.651948
  C      -9.369120     -7.874863      4.287942
  F     -10.106688     -8.640592      3.435519
  C      -8.568569     -6.873368      3.751382
  C      -1.911544     -4.710847      6.539650
  C      -2.626777     -5.767526      7.389357
  C      -4.100758     -5.503666      7.539720
  S      -4.922861     -4.327719      6.643243
  C      -4.809067     -6.227616      8.572905
  O      -6.025829     -6.174199      8.809218
  C      -0.406946     -4.628504      6.757860
  C       0.306219     -3.570943      6.173151
  C       1.689399     -3.470179      6.302785
  C       2.401692     -4.421676      7.037594
  C       1.682898     -5.456127      7.621967
  F       2.351124     -6.397091      8.340187
  C       0.302660     -5.583649      7.496115
  H      -2.754483     -1.646694      2.875503
  H      -4.718934     -1.479342      1.340904
  H      -3.707320     -1.953416     -0.042862
  H      -3.179604      1.917188      1.761266
  H      -1.752144     -2.667731     -0.641326
  H       0.598958     -3.121451     -1.229747
  H       2.379597     -3.099307      0.540397
  H      -0.615543     -2.198117      3.494790
  H      -6.964323     -4.154433      4.817330
  H      -6.952685     -5.100380      1.915681
  H      -8.425525     -4.481830      2.645020
  H      -6.116209     -1.153948      3.096686
  H      -7.269122     -5.709456      6.680143
  H      -8.712085     -7.495329      7.581528
  H     -10.089320     -8.922159      6.026590
  H      -8.555162     -6.733815      2.670224
  H      -2.343304     -3.740475      6.833951
  H      -2.440348     -6.769249      6.959003
  H      -2.185777     -5.789242      8.400681
  H      -4.151629     -6.900118      9.181365
  H      -0.225989     -2.818422      5.590732
  H       2.219315     -2.649872      5.816721
  H       3.483573     -4.368586      7.158366
  H      -0.186065     -6.435190      7.968367
  N      -3.030703     -2.422420      4.895517
  H      -2.203811     -2.336234      5.482242
  H      -3.643291     -1.612601      4.994714
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.942961526436
  N      -3.381758     -3.526266      2.360127
  C      -3.599446     -4.456949      1.257402
  C      -2.749009     -5.678989      1.555416
  N      -3.150386     -6.171835      2.878879
  C      -4.315719     -7.072545      2.810079
  C      -5.169717     -6.792962      4.022623
  N      -5.451145     -5.356289      4.028683
  Mo     -3.863681     -4.099866      4.214518
  N      -2.278692     -4.896436      5.111727
  C      -1.299521     -5.661535      4.331470
  C      -2.041842     -6.773213      3.629763
  H      -0.518728     -6.082931      4.979112
  H      -0.792601     -5.003440      3.604025
  H      -2.461557     -7.452344      4.384432
  H      -1.385188     -7.354109      2.960201
  H      -6.091171     -7.387046      3.981620
  H      -4.649340     -7.084830      4.953354
  H      -4.893209     -6.842391      1.905043
  H      -3.985567     -8.123611      2.750793
  H      -3.308194     -4.024870      0.291848
  H      -4.665275     -4.730311      1.184482
  H      -1.694307     -5.373423      1.588758
  H      -2.864441     -6.469368      0.794994
  C      -2.803226     -2.232957      1.949060
  C      -3.688018     -1.464119      0.933536
  C      -3.244615     -0.042176      0.785931
  S      -2.485312      0.574456     -0.538920
  C      -3.522374      0.877891      1.920960
  O      -4.094535      0.536578      2.950009
  C      -1.369568     -2.450881      1.481426
  C      -0.999301     -2.681656      0.150167
  C       0.335286     -2.933019     -0.180500
  C       1.327608     -2.950040      0.802191
  C       0.943239     -2.698857      2.114818
  F       1.894979     -2.685761      3.090551
  C      -0.374909     -2.454369      2.469691
  C      -6.888247     -4.977164      4.091646
  C      -7.323498     -4.454061      2.709846
  C      -6.927169     -3.035468      2.386372
  S      -7.491715     -2.310395      0.963066
  C      -6.130331     -2.251751      3.236055
  O      -5.396532     -2.657936      4.233922
  C      -7.797626     -6.078159      4.621808
  C      -7.855613     -6.308465      6.003472
  C      -8.659127     -7.324196      6.522101
  C      -9.427521     -8.130124      5.678109
  C      -9.360400     -7.883934      4.312717
  F     -10.100453     -8.655716      3.467698
  C      -8.565971     -6.882520      3.766975
  C      -1.917966     -4.697752      6.537853
  C      -2.635705     -5.750851      7.388613
  C      -4.112314     -5.492159      7.529489
  S      -4.922865     -4.290892      6.652252
  C      -4.823790     -6.236291      8.544387
  O      -6.036767     -6.171777      8.796705
  C      -0.413904     -4.623779      6.755741
  C       0.298973     -3.537979      6.223967
  C       1.683139     -3.449237      6.351762
  C       2.396245     -4.441200      7.030165
  C       1.677425     -5.502592      7.563458
  F       2.346000     -6.482382      8.227492
  C       0.296228     -5.618877      7.438504
  H      -2.755171     -1.643309      2.871307
  H      -4.717332     -1.467630      1.324713
  H      -3.698619     -1.943221     -0.052644
  H      -3.167211      1.922153      1.760642
  H      -1.741447     -2.636303     -0.646374
  H       0.610369     -3.106385     -1.221856
  H       2.374843     -3.135522      0.563491
  H      -0.637727     -2.263249      3.509655
  H      -6.968583     -4.152506      4.811494
  H      -6.959112     -5.130938      1.917761
  H      -8.422616     -4.486035      2.644794
  H      -6.117254     -1.165707      3.055184
  H      -7.254193     -5.702712      6.684767
  H      -8.684640     -7.487499      7.600472
  H     -10.067847     -8.925447      6.060001
  H      -8.558231     -6.749047      2.685121
  H      -2.346039     -3.727095      6.836137
  H      -2.443271     -6.756471      6.970298
  H      -2.198974     -5.758809      8.402144
  H      -4.168373     -6.925014      9.136959
  H      -0.233375     -2.748344      5.693141
  H       2.213759     -2.605969      5.908576
  H       3.478974     -4.398280      7.146966
  H      -0.193889     -6.492516      7.866740
  N      -3.042919     -2.398617      4.887685
  H      -2.236729     -2.316273      5.503649
  H      -3.667365     -1.598409      4.990910
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.943167852821
  N      -3.392842     -3.508980      2.358792
  C      -3.615600     -4.436110      1.253844
  C      -2.761565     -5.659217      1.540898
  N      -3.151081     -6.159844      2.864433
  C      -4.314257     -7.063085      2.804375
  C      -5.161014     -6.785517      4.022904
  N      -5.450617     -5.350926      4.032002
  Mo     -3.874123     -4.085152      4.211996
  N      -2.288472     -4.881933      5.106418
  C      -1.304544     -5.626559      4.312225
  C      -2.033558     -6.748225      3.610679
  H      -0.508894     -6.035041      4.948888
  H      -0.819725     -4.955962      3.581530
  H      -2.439856     -7.437087      4.363904
  H      -1.368896     -7.316699      2.938268
  H      -6.080540     -7.383569      3.991203
  H      -4.631075     -7.073934      4.949251
  H      -4.897251     -6.834059      1.902626
  H      -3.983502     -8.113977      2.744257
  H      -3.330466     -3.998354      0.288576
  H      -4.681104     -4.710208      1.186485
  H      -1.707320     -5.352092      1.567652
  H      -2.881692     -6.444764      0.775968
  C      -2.803193     -2.221321      1.943814
  C      -3.672303     -1.456972      0.912108
  C      -3.219641     -0.038566      0.759761
  S      -2.437473      0.566530     -0.555770
  C      -3.507160      0.892868      1.886004
  O      -4.103506      0.565090      2.904643
  C      -1.367282     -2.449651      1.485669
  C      -0.997112     -2.686638      0.155484
  C       0.336538     -2.940318     -0.175255
  C       1.329151     -2.951906      0.805975
  C       0.945694     -2.695263      2.117704
  F       1.899814     -2.676878      3.089657
  C      -0.372686     -2.451167      2.474945
  C      -6.889528     -4.981815      4.101269
  C      -7.336996     -4.470541      2.720121
  C      -6.926963     -3.061939      2.370477
  S      -7.465475     -2.367805      0.921334
  C      -6.139477     -2.261927      3.214367
  O      -5.417632     -2.648442      4.229320
  C      -7.786723     -6.088075      4.639957
  C      -7.826472     -6.320322      6.021791
  C      -8.617099     -7.341689      6.548920
  C      -9.391528     -8.150761      5.713346
  C      -9.343238     -7.901683      4.347677
  F     -10.090058     -8.675762      3.510586
  C      -8.561228     -6.895046      3.793534
  C      -1.926555     -4.689405      6.534870
  C      -2.647815     -5.735653      7.389556
  C      -4.124858     -5.477095      7.525283
  S      -4.926569     -4.260231      6.659182
  C      -4.838226     -6.231687      8.529544
  O      -6.051010     -6.168085      8.784192
  C      -0.423757     -4.628126      6.763343
  C       0.304746     -3.537102      6.265558
  C       1.690303     -3.473410      6.401957
  C       2.386921     -4.492987      7.055642
  C       1.651729     -5.558505      7.556214
  F       2.303489     -6.564676      8.197316
  C       0.270279     -5.651549      7.421142
  H      -2.758856     -1.625052      2.862354
  H      -4.707009     -1.452733      1.288545
  H      -3.672923     -1.942685     -0.071126
  H      -3.138720      1.932236      1.723449
  H      -1.739896     -2.645808     -0.640710
  H       0.610756     -3.118936     -1.216007
  H       2.376297     -3.137284      0.566698
  H      -0.634966     -2.258104      3.515149
  H      -6.971422     -4.155231      4.818531
  H      -6.996677     -5.163292      1.931249
  H      -8.437809     -4.487519      2.673621
  H      -6.123291     -1.179497      3.012882
  H      -7.220747     -5.712466      6.697244
  H      -8.626986     -7.506754      7.627268
  H     -10.022376     -8.950443      6.101922
  H      -8.568234     -6.759827      2.711755
  H      -2.348671     -3.716069      6.832935
  H      -2.453089     -6.746121      6.984718
  H      -2.212025     -5.729874      8.403939
  H      -4.189077     -6.946704      9.097679
  H      -0.213075     -2.725947      5.751778
  H       2.236594     -2.627918      5.984047
  H       3.469635     -4.468235      7.177936
  H      -0.235829     -6.528897      7.822550
  N      -3.057956     -2.378650      4.885198
  H      -2.282463     -2.306030      5.541023
  H      -3.694011     -1.587636      4.991143
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.943219606116
  N      -3.399957     -3.502883      2.358529
  C      -3.640749     -4.425362      1.253073
  C      -2.783632     -5.650373      1.525086
  N      -3.156175     -6.154810      2.851842
  C      -4.318232     -7.059876      2.805317
  C      -5.155621     -6.782281      4.030678
  N      -5.448999     -5.348175      4.042934
  Mo     -3.879109     -4.077956      4.211728
  N      -2.294742     -4.879316      5.098960
  C      -1.308235     -5.601895      4.287891
  C      -2.027447     -6.731745      3.588823
  H      -0.496758     -5.999624      4.910497
  H      -0.847247     -4.918603      3.553935
  H      -2.418623     -7.429445      4.341824
  H      -1.358002     -7.288750      2.911397
  H      -6.074772     -7.381703      4.007370
  H      -4.617410     -7.069169      4.952643
  H      -4.909247     -6.832609      1.908283
  H      -3.987896     -8.110904      2.744188
  H      -3.370266     -3.983793      0.285027
  H      -4.707239     -4.696991      1.201735
  H      -1.729311     -5.343992      1.538988
  H      -2.913858     -6.432449      0.758041
  C      -2.796401     -2.220806      1.949086
  C      -3.657153     -1.440283      0.922173
  C      -3.192327     -0.023597      0.788644
  S      -2.400815      0.591940     -0.515265
  C      -3.479466      0.897597      1.925111
  O      -4.098470      0.566153      2.928740
  C      -1.363350     -2.465825      1.488156
  C      -0.998611     -2.708350      0.157746
  C       0.331580     -2.979657     -0.174817
  C       1.325171     -3.003776      0.805184
  C       0.946807     -2.741265      2.117612
  F       1.902205     -2.736736      3.088793
  C      -0.367305     -2.479798      2.476614
  C      -6.890652     -4.985699      4.109574
  C      -7.337589     -4.483598      2.725032
  C      -6.911353     -3.084813      2.353116
  S      -7.420547     -2.421213      0.878423
  C      -6.131213     -2.272169      3.191447
  O      -5.424810     -2.645112      4.222162
  C      -7.784390     -6.095156      4.646205
  C      -7.830082     -6.326480      6.027845
  C      -8.618370     -7.351143      6.552069
  C      -9.385749     -8.163839      5.713493
  C      -9.333218     -7.914407      4.348046
  F     -10.074250     -8.690906      3.507979
  C      -8.552706     -6.904939      3.796778
  C      -1.930638     -4.693329      6.525959
  C      -2.652079     -5.738275      7.382018
  C      -4.127490     -5.469801      7.524662
  S      -4.916996     -4.232844      6.674087
  C      -4.840712     -6.223801      8.528270
  O      -6.044436     -6.126103      8.815092
  C      -0.427903     -4.626666      6.752776
  C       0.286747     -3.514892      6.284700
  C       1.670447     -3.434814      6.432059
  C       2.378405     -4.460337      7.063711
  C       1.656126     -5.549589      7.532214
  F       2.319360     -6.560814      8.153314
  C       0.276800     -5.657478      7.387991
  H      -2.743124     -1.630671      2.871612
  H      -4.693592     -1.431931      1.294023
  H      -3.658593     -1.916208     -0.065629
  H      -3.089313      1.931724      1.782276
  H      -1.741836     -2.660497     -0.637393
  H       0.602099     -3.163078     -1.215760
  H       2.369391     -3.203151      0.564316
  H      -0.625707     -2.280863      3.517086
  H      -6.978779     -4.157426      4.823793
  H      -7.015833     -5.191559      1.942335
  H      -8.439382     -4.484956      2.687563
  H      -6.102887     -1.193893      2.969263
  H      -7.231529     -5.714842      6.705682
  H      -8.631798     -7.515449      7.630497
  H     -10.014584     -8.966357      6.099570
  H      -8.557204     -6.769396      2.714938
  H      -2.352878     -3.720917      6.826872
  H      -2.463971     -6.750021      6.977713
  H      -2.209161     -5.732090      8.393524
  H      -4.192187     -6.940081      9.095523
  H      -0.239584     -2.701190      5.782355
  H       2.206902     -2.569000      6.042716
  H       3.459754     -4.422131      7.194546
  H      -0.221684     -6.548712      7.767836
  N      -3.058733     -2.368436      4.877911
  H      -2.317964     -2.305977      5.574282
  H      -3.702580     -1.582846      4.981136
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.943095103918
  N      -3.383284     -3.536745      2.365602
  C      -3.611101     -4.464330      1.264060
  C      -2.762390     -5.690646      1.553443
  N      -3.148422     -6.187925      2.878477
  C      -4.319425     -7.079414      2.826413
  C      -5.170158     -6.782240      4.038183
  N      -5.449063     -5.345662      4.037338
  Mo     -3.866641     -4.092759      4.222946
  N      -2.277276     -4.891490      5.111540
  C      -1.301309     -5.637402      4.311712
  C      -2.030759     -6.767661      3.626919
  H      -0.493299     -6.033646      4.940806
  H      -0.830524     -4.971686      3.567403
  H      -2.430926     -7.454146      4.385745
  H      -1.364379     -7.338736      2.957801
  H      -6.094798     -7.372409      4.006943
  H      -4.646788     -7.070294      4.968711
  H      -4.893657     -6.852491      1.918714
  H      -4.001543     -8.135069      2.780055
  H      -3.321979     -4.031705      0.297595
  H      -4.678352     -4.731308      1.196009
  H      -1.706746     -5.389380      1.575435
  H      -2.890182     -6.474932      0.788197
  C      -2.800739     -2.246073      1.952398
  C      -3.686731     -1.479250      0.935405
  C      -3.255038     -0.054441      0.795384
  S      -2.517515      0.587740     -0.524757
  C      -3.542369      0.862859      1.939756
  O      -4.127732      0.515741      2.956104
  C      -1.369037     -2.470282      1.477354
  C      -1.006612     -2.666451      0.138687
  C       0.323817     -2.923628     -0.205459
  C       1.318498     -2.981532      0.772245
  C       0.941604     -2.766338      2.093960
  F       1.897952     -2.799204      3.064108
  C      -0.371594     -2.517593      2.463899
  C      -6.887054     -4.968240      4.090126
  C      -7.321344     -4.448176      2.707541
  C      -6.887308     -3.047788      2.354432
  S      -7.380176     -2.360289      0.885688
  C      -6.111136     -2.250623      3.212935
  O      -5.410875     -2.638782      4.240391
  C      -7.799179     -6.068870      4.615298
  C      -7.858961     -6.297937      5.996784
  C      -8.663189     -7.312422      6.516437
  C      -9.432199     -8.118113      5.672643
  C      -9.365775     -7.870917      4.307427
  F     -10.107890     -8.640826      3.462332
  C      -8.570171     -6.870623      3.760757
  C      -1.909050     -4.701354      6.532243
  C      -2.624108     -5.738440      7.402023
  C      -4.104142     -5.488655      7.533029
  S      -4.903203     -4.261038      6.676167
  C      -4.808557     -6.253095      8.535064
  O      -6.016563     -6.187307      8.810110
  C      -0.405840     -4.624649      6.748047
  C       0.287147     -3.491438      6.299546
  C       1.667728     -3.384005      6.457058
  C       2.394515     -4.406759      7.071753
  C       1.693588     -5.520660      7.515890
  F       2.375289     -6.528736      8.122021
  C       0.316929     -5.653474      7.365938
  H      -2.745814     -1.656061      2.875016
  H      -4.719515     -1.490976      1.319916
  H      -3.692528     -1.955720     -0.051869
  H      -3.178895      1.905457      1.788116
  H      -1.752392     -2.594465     -0.652090
  H       0.592769     -3.071824     -1.252362
  H       2.362442     -3.172104      0.523330
  H      -0.627647     -2.357435      3.511929
  H      -6.971919     -4.146118      4.812261
  H      -6.995826     -5.147931      1.919195
  H      -8.422790     -4.444181      2.664490
  H      -6.082559     -1.169025      3.006671
  H      -7.263317     -5.688821      6.679601
  H      -8.688470     -7.473744      7.595101
  H     -10.073210     -8.912906      6.054548
  H      -8.563419     -6.737669      2.678847
  H      -2.330456     -3.728310      6.832151
  H      -2.422684     -6.757454      7.023028
  H      -2.183565     -5.699969      8.413886
  H      -4.158094     -6.992811      9.069447
  H      -0.255777     -2.679034      5.812854
  H       2.187404     -2.495662      6.094797
  H       3.473988     -4.347049      7.209612
  H      -0.166710     -6.558659      7.731602
  N      -3.033541     -2.378278      4.875197
  H      -2.294011     -2.319178      5.574061
  H      -3.677162     -1.591617      4.974035
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.943232653831
  N      -3.382110     -3.516810      2.348156
  C      -3.610525     -4.442150      1.244678
  C      -2.759424     -5.668027      1.530261
  N      -3.146477     -6.167805      2.854401
  C      -4.313446     -7.064724      2.799396
  C      -5.160809     -6.777600      4.015324
  N      -5.447531     -5.342078      4.018205
  Mo     -3.869528     -4.082197      4.203599
  N      -2.283267     -4.882429      5.095966
  C      -1.302168     -5.625257      4.298892
  C      -2.029799     -6.750504      3.604226
  H      -0.499495     -6.028129      4.931125
  H      -0.825471     -4.955742      3.562038
  H      -2.434449     -7.438558      4.359080
  H      -1.361611     -7.319723      2.935410
  H      -6.081403     -7.373862      3.985581
  H      -4.632037     -7.063355      4.943365
  H      -4.893290     -6.837363      1.895156
  H      -3.989633     -8.118238      2.746600
  H      -3.326257     -4.005264      0.278791
  H      -4.677390     -4.710896      1.179603
  H      -1.704121     -5.365561      1.553313
  H      -2.885238     -6.452086      0.764625
  C      -2.791900     -2.228959      1.936559
  C      -3.663896     -1.462663      0.907548
  C      -3.223266     -0.040283      0.767036
  S      -2.461059      0.587277     -0.547124
  C      -3.518111      0.881866      1.902931
  O      -4.122522      0.543404      2.912127
  C      -1.356112     -2.457289      1.476847
  C      -0.985228     -2.675075      0.143879
  C       0.347270     -2.937620     -0.187929
  C       1.335759     -2.979104      0.796633
  C       0.950607     -2.741121      2.111986
  F       1.901453     -2.755345      3.087583
  C      -0.364805     -2.485671      2.469311
  C      -6.885426     -4.971250      4.102799
  C      -7.351153     -4.459098      2.728160
  C      -6.926738     -3.059459      2.359697
  S      -7.456407     -2.379235      0.900444
  C      -6.136356     -2.256073      3.198806
  O      -5.419226     -2.637390      4.217641
  C      -7.779863     -6.073250      4.654903
  C      -7.805293     -6.297412      6.038508
  C      -8.591824     -7.314069      6.580827
  C      -9.376448     -8.126748      5.758407
  C      -9.343298     -7.885157      4.390897
  F     -10.101085     -8.662471      3.566866
  C      -8.565860     -6.883184      3.821728
  C      -1.928845     -4.706780      6.523659
  C      -2.654690     -5.761748      7.364420
  C      -4.134332     -5.505227      7.491291
  S      -4.918470     -4.260292      6.648459
  C      -4.858842     -6.290431      8.462972
  O      -6.071025     -6.220576      8.719771
  C      -0.427701     -4.635585      6.759075
  C       0.278379     -3.510838      6.309292
  C       1.658593     -3.412955      6.476919
  C       2.371401     -4.435559      7.107550
  C       1.657702     -5.540502      7.553826
  F       2.326982     -6.550385      8.170415
  C       0.281739     -5.664638      7.391665
  H      -2.745763     -1.636029      2.857422
  H      -4.700149     -1.468833      1.281860
  H      -3.660542     -1.943306     -0.077753
  H      -3.150119      1.922746      1.750858
  H      -1.725426     -2.615121     -0.653226
  H       0.622660     -3.101788     -1.230761
  H       2.381400     -3.173466      0.557922
  H      -0.627582     -2.304171      3.511457
  H      -6.957887     -4.145497      4.822201
  H      -7.044588     -5.162969      1.935886
  H      -8.453339     -4.456259      2.710179
  H      -6.115019     -1.175400      2.987172
  H      -7.193433     -5.683949      6.703422
  H      -8.590535     -7.472083      7.660313
  H     -10.003854     -8.923528      6.158381
  H      -8.585462     -6.754301      2.739521
  H      -2.352822     -3.737449      6.832090
  H      -2.457530     -6.770367      6.956513
  H      -2.221189     -5.758314      8.380017
  H      -4.215004     -7.020802      9.017375
  H      -0.254471     -2.700524      5.809631
  H       2.188591     -2.533145      6.109807
  H       3.450058     -4.383230      7.254383
  H      -0.211048     -6.565049      7.757571
  N      -3.045896     -2.371208      4.869565
  H      -2.302874     -2.310566      5.564396
  H      -3.686520     -1.581423      4.963802
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.943314599501
  N      -3.396627     -3.505471      2.361347
  C      -3.634251     -4.431540      1.258130
  C      -2.778668     -5.656739      1.534424
  N      -3.154401     -6.158561      2.861142
  C      -4.316939     -7.061938      2.813820
  C      -5.157794     -6.780732      4.035343
  N      -5.450394     -5.346034      4.041649
  Mo     -3.877147     -4.078735      4.217900
  N      -2.286698     -4.875846      5.103684
  C      -1.304992     -5.610705      4.298834
  C      -2.030242     -6.738285      3.602956
  H      -0.497822     -6.011346      4.926084
  H      -0.835960     -4.935709      3.561979
  H      -2.428943     -7.429854      4.357696
  H      -1.362638     -7.302882      2.929766
  H      -6.076386     -7.380274      4.008846
  H      -4.623743     -7.065147      4.960637
  H      -4.905602     -6.837494      1.914432
  H      -3.987353     -8.113468      2.757126
  H      -3.360654     -3.992368      0.290205
  H      -4.701153     -4.702901      1.203672
  H      -1.723694     -5.351955      1.549204
  H      -2.908554     -6.440679      0.769378
  C      -2.796593     -2.223576      1.945536
  C      -3.663379     -1.447212      0.920078
  C      -3.199314     -0.032181      0.776214
  S      -2.428253      0.579266     -0.541631
  C      -3.464659      0.891055      1.916603
  O      -4.071542      0.563312      2.928416
  C      -1.365917     -2.465943      1.477590
  C      -1.008872     -2.699116      0.143474
  C       0.319074     -2.969363     -0.198895
  C       1.317304     -3.003417      0.775687
  C       0.946223     -2.750541      2.092119
  F       1.907367     -2.756872      3.057119
  C      -0.365030     -2.487647      2.460406
  C      -6.892154     -4.982566      4.110515
  C      -7.340976     -4.468901      2.730651
  C      -6.921716     -3.065512      2.369962
  S      -7.446125     -2.386598      0.908000
  C      -6.140710     -2.260111      3.213919
  O      -5.426308     -2.642889      4.234086
  C      -7.790046     -6.094250      4.637414
  C      -7.846687     -6.329126      6.018032
  C      -8.639374     -7.354802      6.533774
  C      -9.400244     -8.165129      5.687121
  C      -9.337129     -7.912350      4.322737
  F     -10.071806     -8.686759      3.475246
  C      -8.552254     -6.901766      3.780034
  C      -1.922333     -4.691857      6.530770
  C      -2.639435     -5.741841      7.383854
  C      -4.115468     -5.478813      7.527153
  S      -4.909834     -4.247065      6.675020
  C      -4.825666     -6.237156      8.530050
  O      -6.032386     -6.152612      8.808523
  C      -0.419731     -4.621881      6.760178
  C       0.294035     -3.510172      6.289925
  C       1.676747     -3.424736      6.445016
  C       2.383985     -4.444232      7.086366
  C       1.662603     -5.534195      7.555355
  F       2.326609     -6.541551      8.181559
  C       0.284662     -5.647101      7.404545
  H      -2.739563     -1.630351      2.865447
  H      -4.696909     -1.437257      1.299732
  H      -3.672319     -1.928724     -0.064849
  H      -3.073926      1.923917      1.765593
  H      -1.756002     -2.643017     -0.647654
  H       0.583524     -3.144044     -1.242841
  H       2.359946     -3.203186      0.528487
  H      -0.617813     -2.293610      3.502702
  H      -6.980694     -4.160197      4.831704
  H      -7.020942     -5.169903      1.940951
  H      -8.442907     -4.472352      2.697896
  H      -6.119715     -1.179020      3.004520
  H      -7.252307     -5.718939      6.700971
  H      -8.661228     -7.522134      7.611527
  H     -10.031942     -8.968742      6.066144
  H      -8.548628     -6.763341      2.698634
  H      -2.345130     -3.721309      6.837225
  H      -2.448353     -6.752213      6.977461
  H      -2.195566     -5.736601      8.394862
  H      -4.176155     -6.958227      9.089643
  H      -0.233720     -2.702106      5.781698
  H       2.213260     -2.558346      6.058042
  H       3.464253     -4.401119      7.223893
  H      -0.213461     -6.538042      7.785965
  N      -3.055318     -2.367130      4.881296
  H      -2.308108     -2.304114      5.570892
  H      -3.698011     -1.580306      4.983461
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.943390597340
  N      -3.388523     -3.514386      2.358305
  C      -3.623209     -4.439840      1.254997
  C      -2.770393     -5.666163      1.534796
  N      -3.150791     -6.167381      2.860102
  C      -4.316542     -7.066445      2.810747
  C      -5.160764     -6.779794      4.029170
  N      -5.449174     -5.344298      4.032886
  Mo     -3.873783     -4.082040      4.214058
  N      -2.285194     -4.880890      5.102009
  C      -1.304070     -5.617953      4.298901
  C      -2.029513     -6.746594      3.605633
  H      -0.496394     -6.017003      4.926597
  H      -0.834871     -4.945075      3.560340
  H      -2.429268     -7.436685      4.361182
  H      -1.361003     -7.313064      2.934786
  H      -6.081160     -7.376676      4.001392
  H      -4.630133     -7.064906      4.956236
  H      -4.900299     -6.841300      1.908448
  H      -3.991313     -8.119559      2.757827
  H      -3.345336     -4.002286      0.287420
  H      -4.690267     -4.709387      1.196845
  H      -1.715101     -5.363020      1.552621
  H      -2.899514     -6.449515      0.768951
  C      -2.793626     -2.229616      1.945706
  C      -3.666169     -1.455087      0.923273
  C      -3.216388     -0.035257      0.786255
  S      -2.457568      0.593414     -0.529505
  C      -3.496612      0.882689      1.929101
  O      -4.102377      0.545149      2.937791
  C      -1.362032     -2.465767      1.477030
  C      -1.001587     -2.686591      0.141675
  C       0.327118     -2.955240     -0.199551
  C       1.322342     -3.001055      0.777918
  C       0.947664     -2.761165      2.095817
  F       1.905286     -2.782249      3.064404
  C      -0.364101     -2.499334      2.462702
  C      -6.889052     -4.976014      4.103661
  C      -7.340097     -4.464356      2.723668
  C      -6.912023     -3.065636      2.355243
  S      -7.423558     -2.393049      0.886023
  C      -6.130544     -2.259262      3.198946
  O      -5.422602     -2.640377      4.224086
  C      -7.788316     -6.081942      4.639523
  C      -7.835759     -6.310889      6.021538
  C      -8.628849     -7.331013      6.547483
  C      -9.399054     -8.141887      5.709845
  C      -9.344380     -7.895436      4.343912
  F     -10.087900     -8.670722      3.505005
  C      -8.559343     -6.890428      3.791010
  C      -1.922658     -4.699289      6.527780
  C      -2.641362     -5.749429      7.379737
  C      -4.119110     -5.489717      7.516440
  S      -4.909784     -4.251838      6.668081
  C      -4.832951     -6.255688      8.510570
  O      -6.041054     -6.176401      8.784022
  C      -0.420339     -4.625660      6.756577
  C       0.283929     -3.501040      6.303115
  C       1.665034     -3.403660      6.464496
  C       2.380351     -4.426447      7.091915
  C       1.668482     -5.530696      7.542166
  F       2.340267     -6.540181      8.156628
  C       0.291755     -5.654122      7.387098
  H      -2.738433     -1.639315      2.867871
  H      -4.700548     -1.455900      1.302073
  H      -3.670707     -1.932285     -0.063709
  H      -3.114157      1.919352      1.783440
  H      -1.746832     -2.623771     -0.650548
  H       0.594249     -3.121155     -1.244245
  H       2.365221     -3.201150      0.531972
  H      -0.619214     -2.317396      3.506971
  H      -6.971533     -4.151282      4.822948
  H      -7.027097     -5.170092      1.935489
  H      -8.442156     -4.460904      2.695598
  H      -6.104312     -1.179247      2.984142
  H      -7.234248     -5.700022      6.697754
  H      -8.643687     -7.493498      7.626139
  H     -10.031341     -8.941187      6.096906
  H      -8.562479     -6.757402      2.709006
  H      -2.346159     -3.729455      6.835367
  H      -2.447048     -6.760525      6.976768
  H      -2.200554     -5.739441      8.392112
  H      -4.185558     -6.984370      9.063022
  H      -0.251218     -2.690112      5.806404
  H       2.193827     -2.524418      6.094854
  H       3.459696     -4.374646      7.233836
  H      -0.199817     -6.554085      7.755477
  N      -3.050506     -2.369714      4.877333
  H      -2.311407     -2.310631      5.576110
  H      -3.694118     -1.583086      4.975658
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.943397376802
  N      -3.388817     -3.512812      2.357760
  C      -3.623315     -4.438733      1.254886
  C      -2.770420     -5.664949      1.535007
  N      -3.150631     -6.165924      2.860351
  C      -4.316051     -7.065042      2.811522
  C      -5.160375     -6.777854      4.029700
  N      -5.449357     -5.342458      4.032240
  Mo     -3.874384     -4.079633      4.214141
  N      -2.284603     -4.877413      5.101204
  C      -1.303852     -5.615601      4.298967
  C      -2.029551     -6.744534      3.606511
  H      -0.496322     -6.014420      4.927109
  H      -0.834200     -4.943597      3.559843
  H      -2.429944     -7.433577      4.362698
  H      -1.361060     -7.311887      2.936402
  H      -6.080486     -7.375133      4.002002
  H      -4.629800     -7.062077      4.957065
  H      -4.899972     -6.840735      1.909114
  H      -3.990740     -8.118174      2.759306
  H      -3.345325     -4.001406      0.287243
  H      -4.690380     -4.708410      1.196566
  H      -1.715072     -5.361946      1.552674
  H      -2.899612     -6.448412      0.769299
  C      -2.792712     -2.228924      1.944522
  C      -3.664582     -1.454234      0.921541
  C      -3.213980     -0.034829      0.783926
  S      -2.455845      0.592843     -0.532643
  C      -3.492381      0.883420      1.927020
  O      -4.099790      0.546858      2.934964
  C      -1.361470     -2.467234      1.476083
  C      -1.000764     -2.683654      0.140110
  C       0.327214     -2.956192     -0.201118
  C       1.321180     -3.010627      0.777136
  C       0.946243     -2.775169      2.095828
  F       1.902889     -2.804904      3.065101
  C      -0.364635     -2.508994      2.462555
  C      -6.889283     -4.975205      4.104792
  C      -7.342480     -4.462543      2.725904
  C      -6.915676     -3.063418      2.357910
  S      -7.428377     -2.390478      0.889286
  C      -6.134376     -2.257038      3.201823
  O      -5.424411     -2.638187      4.225258
  C      -7.787200     -6.082176      4.640876
  C      -7.832481     -6.312131      6.022823
  C      -8.623892     -7.333339      6.549172
  C      -9.394522     -8.144268      5.711994
  C      -9.342146     -7.896703      4.346154
  F     -10.086231     -8.672102      3.507836
  C      -8.558877     -6.890572      3.792827
  C      -1.923007     -4.697933      6.527390
  C      -2.641665     -5.750796      7.376159
  C      -4.119768     -5.492050      7.512019
  S      -4.909087     -4.251319      6.666762
  C      -4.835320     -6.262911      8.501135
  O      -6.044450     -6.186485      8.770905
  C      -0.420939     -4.623518      6.757274
  C       0.282440     -3.497130      6.306722
  C       1.663210     -3.398366      6.469782
  C       2.378990     -4.421453      7.096148
  C       1.667995     -5.527485      7.543486
  F       2.340501     -6.537314      8.156569
  C       0.291625     -5.652367      7.386540
  H      -2.736909     -1.638173      2.866462
  H      -4.698879     -1.454413      1.300482
  H      -3.669429     -1.932176     -0.065067
  H      -3.108379      1.919540      1.781539
  H      -1.745032     -2.614430     -0.652512
  H       0.594629     -3.118379     -1.246320
  H       2.363500     -3.213993      0.531503
  H      -0.620176     -2.330481      3.507211
  H      -6.971797     -4.151364      4.825102
  H      -7.031174     -5.167675      1.936569
  H      -8.444667     -4.459135      2.700376
  H      -6.110217     -1.176782      2.987964
  H      -7.230482     -5.701125      6.698544
  H      -8.637121     -7.496608      7.627741
  H     -10.025566     -8.944407      6.099350
  H      -8.563738     -6.756679      2.710950
  H      -2.347111     -3.729010      6.836941
  H      -2.446660     -6.760583      6.970211
  H      -2.201467     -5.743958      8.388815
  H      -4.188518     -6.993027      9.052293
  H      -0.253626     -2.685969      5.811602
  H       2.191541     -2.517769      6.102773
  H       3.458088     -4.368486      7.239467
  H      -0.199325     -6.553602      7.752756
  N      -3.051636     -2.366452      4.876658
  H      -2.311931     -2.306820      5.574768
  H      -3.695308     -1.579676      4.973815
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.943406954917
  N      -3.387010     -3.512082      2.357740
  C      -3.621258     -4.437979      1.254642
  C      -2.768698     -5.664667      1.534252
  N      -3.149851     -6.166467      2.858876
  C      -4.315418     -7.065068      2.809263
  C      -5.160281     -6.777970      4.027015
  N      -5.449301     -5.342372      4.029870
  Mo     -3.874806     -4.079682      4.214014
  N      -2.284433     -4.877206      5.100727
  C      -1.303804     -5.616403      4.299154
  C      -2.029663     -6.745283      3.606291
  H      -0.496831     -6.015444      4.927852
  H      -0.833391     -4.945008      3.560055
  H      -2.431450     -7.433513      4.362485
  H      -1.360853     -7.313526      2.937233
  H      -6.080329     -7.375198      3.998360
  H      -4.630531     -7.062363      4.954778
  H      -4.899043     -6.840750      1.906644
  H      -3.990434     -8.118323      2.757151
  H      -3.343686     -4.000277      0.287050
  H      -4.688267     -4.708080      1.196638
  H      -1.713228     -5.362050      1.552460
  H      -2.897853     -6.447563      0.767973
  C      -2.791219     -2.228503      1.943670
  C      -3.664168     -1.454573      0.920976
  C      -3.214950     -0.034985      0.783045
  S      -2.460952      0.594374     -0.535108
  C      -3.491183      0.882189      1.927572
  O      -4.100199      0.545836      2.934507
  C      -1.360330     -2.466618      1.474111
  C      -1.000848     -2.679028      0.137150
  C       0.326316     -2.952617     -0.206088
  C       1.320689     -3.012746      0.771316
  C       0.947106     -2.781333      2.091057
  F       1.904323     -2.818289      3.059290
  C      -0.362968     -2.513256      2.459742
  C      -6.889028     -4.974621      4.104539
  C      -7.344132     -4.462092      2.726227
  C      -6.915980     -3.064071      2.355759
  S      -7.427394     -2.393067      0.885976
  C      -6.134898     -2.257048      3.199222
  O      -5.425341     -2.638360      4.222721
  C      -7.786796     -6.081034      4.642193
  C      -7.829248     -6.311282      6.024190
  C      -8.620182     -7.332093      6.551991
  C      -9.393228     -8.142196      5.716258
  C      -9.343766     -7.894266      4.350355
  F     -10.090319     -8.668934      3.513540
  C      -8.561039     -6.888537      3.795589
  C      -1.923332     -4.698923      6.527540
  C      -2.641026     -5.754262      7.374075
  C      -4.119051     -5.495826      7.509766
  S      -4.907885     -4.253991      6.665330
  C      -4.835664     -6.266952      8.497779
  O      -6.044924     -6.189713      8.767039
  C      -0.421656     -4.622605      6.759586
  C       0.280770     -3.493593      6.313857
  C       1.661137     -3.393227      6.479603
  C       2.377241     -4.417203      7.104092
  C       1.667198     -5.525568      7.546949
  F       2.340178     -6.536139      8.158288
  C       0.291338     -5.652138      7.387214
  H      -2.735050     -1.637577      2.865589
  H      -4.698182     -1.455779      1.300623
  H      -3.669360     -1.932779     -0.065495
  H      -3.104697      1.917637      1.783604
  H      -1.745451     -2.605934     -0.654812
  H       0.592596     -3.111510     -1.252080
  H       2.362428     -3.217762      0.524585
  H      -0.617636     -2.338017      3.505093
  H      -6.970053     -4.150499      4.824725
  H      -7.036058     -5.168451      1.936737
  H      -8.446422     -4.456843      2.703729
  H      -6.110576     -1.176900      2.984758
  H      -7.224772     -5.701088      6.698467
  H      -8.631077     -7.495781      7.630531
  H     -10.024025     -8.941972      6.104771
  H      -8.568299     -6.754315      2.713771
  H      -2.348765     -3.731154      6.838898
  H      -2.445441     -6.762812      6.965351
  H      -2.201322     -5.750142      8.386931
  H      -4.189027     -6.995669      9.050953
  H      -0.256423     -2.681526      5.821553
  H       2.189009     -2.510710      6.116722
  H       3.455988     -4.363059      7.249596
  H      -0.198932     -6.555186      7.749867
  N      -3.053669     -2.366013      4.877502
  H      -2.314772     -2.307185      5.576484
  H      -3.697898     -1.579692      4.974286
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.943417618390
  N      -3.386938     -3.509874      2.359020
  C      -3.621239     -4.436151      1.256076
  C      -2.768585     -5.663019      1.535382
  N      -3.149715     -6.165341      2.859617
  C      -4.314927     -7.064010      2.810535
  C      -5.160341     -6.776308      4.027773
  N      -5.450082     -5.340727      4.029668
  Mo     -3.877210     -4.076733      4.215643
  N      -2.285161     -4.872337      5.100863
  C      -1.304562     -5.612363      4.300213
  C      -2.029858     -6.742553      3.608486
  H      -0.497329     -6.010169      4.929340
  H      -0.834514     -4.941849      3.560186
  H      -2.432456     -7.429228      4.365658
  H      -1.360401     -7.311974      2.941080
  H      -6.080261     -7.373790      3.998643
  H      -4.631336     -7.059848      4.956169
  H      -4.898642     -6.840926      1.907644
  H      -3.989966     -8.117355      2.759461
  H      -3.344237     -3.998411      0.288252
  H      -4.688136     -4.706816      1.198721
  H      -1.713046     -5.360614      1.553536
  H      -2.897842     -6.445436      0.768612
  C      -2.788006     -2.228147      1.944877
  C      -3.661315     -1.449696      0.925787
  C      -3.209991     -0.030600      0.791304
  S      -2.463073      0.603371     -0.528616
  C      -3.481348      0.882978      1.940031
  O      -4.092664      0.545338      2.945045
  C      -1.359441     -2.472036      1.471423
  C      -1.002774     -2.674652      0.132263
  C       0.321798     -2.956509     -0.214562
  C       1.315884     -3.036028      0.761719
  C       0.945036     -2.815105      2.084090
  F       1.901962     -2.873543      3.051497
  C      -0.362160     -2.537864      2.456059
  C      -6.890162     -4.974641      4.104083
  C      -7.345559     -4.462348      2.725817
  C      -6.916925     -3.065039      2.353504
  S      -7.424638     -2.397366      0.881048
  C      -6.138225     -2.256190      3.197513
  O      -5.429008     -2.636471      4.221333
  C      -7.786657     -6.082764      4.640365
  C      -7.828524     -6.314923      6.022058
  C      -8.618093     -7.337406      6.548610
  C      -9.390346     -8.147225      5.711891
  C      -9.341396     -7.897461      4.346293
  F     -10.087213     -8.671990      3.508660
  C      -8.559954     -6.890108      3.792723
  C      -1.923732     -4.694888      6.527700
  C      -2.639648     -5.752792      7.372755
  C      -4.117767     -5.495154      7.509263
  S      -4.907011     -4.252586      6.665627
  C      -4.834014     -6.265513      8.497889
  O      -6.043440     -6.188561      8.766903
  C      -0.422176     -4.615985      6.759639
  C       0.276811     -3.481475      6.322343
  C       1.656677     -3.377665      6.489567
  C       2.375738     -4.403945      7.106852
  C       1.669167     -5.517731      7.541502
  F       2.345245     -6.530217      8.146231
  C       0.293771     -5.647609      7.380372
  H      -2.727266     -1.638889      2.867805
  H      -4.694440     -1.450290      1.307685
  H      -3.669771     -1.925451     -0.061810
  H      -3.090120      1.917263      1.800401
  H      -1.747193     -2.587856     -0.658479
  H       0.585986     -3.107302     -1.262278
  H       2.355550     -3.248802      0.512788
  H      -0.615219     -2.371455      3.503220
  H      -6.972704     -4.151037      4.824670
  H      -7.039616     -5.169671      1.936411
  H      -8.447960     -4.455885      2.705379
  H      -6.114956     -1.176150      2.982179
  H      -7.224228     -5.705087      6.696807
  H      -8.628495     -7.502680      7.626911
  H     -10.020140     -8.948278      6.099407
  H      -8.567594     -6.754481      2.711081
  H      -2.350534     -3.728350      6.840871
  H      -2.443415     -6.760089      6.961237
  H      -2.199573     -5.751259      8.385427
  H      -4.187241     -6.994132      9.050994
  H      -0.263673     -2.667229      5.837322
  H       2.182054     -2.490642      6.134057
  H       3.454222     -4.347329      7.253386
  H      -0.193851     -6.554641      7.736659
  N      -3.058629     -2.361270      4.878199
  H      -2.321012     -2.302201      5.578394
  H      -3.703945     -1.575713      4.973415
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.943419947687
  N      -3.385352     -3.511348      2.360055
  C      -3.618902     -4.437600      1.256962
  C      -2.766691     -5.664704      1.536963
  N      -3.149384     -6.167175      2.860684
  C      -4.314962     -7.065263      2.810171
  C      -5.161502     -6.777559      4.026579
  N      -5.450388     -5.341746      4.028953
  Mo     -3.877309     -4.078098      4.216563
  N      -2.284761     -4.873192      5.101652
  C      -1.304559     -5.615228      4.302334
  C      -2.030694     -6.745008      3.610799
  H      -0.498434     -6.013774      4.932379
  H      -0.832813     -4.945973      3.562363
  H      -2.434719     -7.430484      4.368293
  H      -1.361479     -7.315802      2.944311
  H      -6.081779     -7.374426      3.996027
  H      -4.633860     -7.061973      4.955465
  H      -4.897678     -6.841746      1.906740
  H      -3.990466     -8.118760      2.759126
  H      -3.341165     -3.999968      0.289241
  H      -4.685737     -4.708354      1.199004
  H      -1.711100     -5.362603      1.556112
  H      -2.895468     -6.446902      0.769874
  C      -2.786934     -2.229532      1.945725
  C      -3.662148     -1.450640      0.928689
  C      -3.212371     -0.030983      0.794891
  S      -2.470256      0.605835     -0.526415
  C      -3.480198      0.880473      1.946097
  O      -4.089461      0.541388      2.951950
  C      -1.359168     -2.473102      1.469804
  C      -1.003894     -2.668575      0.129241
  C       0.319936     -2.950570     -0.220315
  C       1.314582     -3.037650      0.754688
  C       0.945131     -2.824016      2.078658
  F       1.902574     -2.890772      3.044966
  C      -0.361248     -2.546411      2.453251
  C      -6.890465     -4.975092      4.102174
  C      -7.344615     -4.462460      2.723583
  C      -6.916589     -3.064620      2.352681
  S      -7.424893     -2.395272      0.881261
  C      -6.138061     -2.256458      3.197584
  O      -5.428385     -2.637792      4.220681
  C      -7.788018     -6.082665      4.637876
  C      -7.831380     -6.314445      6.019605
  C      -8.622423     -7.336038      6.545669
  C      -9.394613     -8.145389      5.708439
  C      -9.344154     -7.896007      4.342839
  F     -10.089902     -8.670041      3.504711
  C      -8.561305     -6.889467      3.789739
  C      -1.922797     -4.694312      6.528433
  C      -2.637300     -5.752658      7.374196
  C      -4.115225     -5.495358      7.511726
  S      -4.906558     -4.255816      6.665311
  C      -4.830195     -6.262278      8.503925
  O      -6.039523     -6.185410      8.773356
  C      -0.421329     -4.613475      6.760329
  C       0.275950     -3.476784      6.325967
  C       1.655636     -3.371122      6.493561
  C       2.376296     -4.397839      7.108282
  C       1.671443     -5.513654      7.540358
  F       2.348930     -6.526345      8.143179
  C       0.296236     -5.645298      7.378888
  H      -2.725098     -1.640906      2.869080
  H      -4.694584     -1.452279      1.312376
  H      -3.672121     -1.925683     -0.059249
  H      -3.088299      1.914668      1.807804
  H      -1.748870     -2.576033     -0.660317
  H       0.582997     -3.095733     -1.269109
  H       2.353668     -3.251035      0.503834
  H      -0.613241     -2.385936      3.501624
  H      -6.973219     -4.151333      4.822587
  H      -7.036807     -5.168955      1.934156
  H      -8.446958     -4.456872      2.701747
  H      -6.115423     -1.176106      2.983783
  H      -7.227532     -5.704671      6.694799
  H      -8.634195     -7.500906      7.624013
  H     -10.025557     -8.945721      6.095570
  H      -8.567858     -6.754095      2.708063
  H      -2.350822     -3.728151      6.840958
  H      -2.440819     -6.759668      6.962057
  H      -2.196771     -5.751392      8.386641
  H      -4.182489     -6.988466      9.059171
  H      -0.265952     -2.661860      5.843562
  H       2.179597     -2.482264      6.140486
  H       3.454688     -4.339927      7.255021
  H      -0.189843     -6.553880      7.733351
  N      -3.059433     -2.362339      4.878537
  H      -2.319404     -2.301892      5.576005
  H      -3.703480     -1.575508      4.971393
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.943424138220
  N      -3.384030     -3.512174      2.360379
  C      -3.616774     -4.438073      1.256857
  C      -2.764790     -5.665272      1.537425
  N      -3.148663     -6.167903      2.860775
  C      -4.314263     -7.065931      2.809000
  C      -5.161684     -6.778767      4.024887
  N      -5.450296     -5.342915      4.028067
  Mo     -3.877465     -4.078711      4.216525
  N      -2.285081     -4.873362      5.102048
  C      -1.304623     -5.616081      4.303685
  C      -2.030698     -6.745777      3.611948
  H      -0.499207     -6.014941      4.934392
  H      -0.832079     -4.947155      3.563997
  H      -2.435475     -7.430756      4.369484
  H      -1.361210     -7.317074      2.946157
  H      -6.082088     -7.375399      3.993415
  H      -4.634756     -7.063811      4.953981
  H      -4.896273     -6.841912      1.905233
  H      -3.989800     -8.119428      2.757630
  H      -3.338182     -4.000153      0.289450
  H      -4.683533     -4.708915      1.198193
  H      -1.709205     -5.363292      1.557473
  H      -2.893068     -6.447261      0.770028
  C      -2.785435     -2.230347      1.946342
  C      -3.662206     -1.450095      0.931944
  C      -3.213729     -0.029697      0.800032
  S      -2.476235      0.610982     -0.522149
  C      -3.479545      0.879011      1.953694
  O      -4.085226      0.537147      2.960937
  C      -1.358539     -2.474585      1.468171
  C      -1.004287     -2.662783      0.126366
  C       0.318817     -2.945530     -0.225427
  C       1.313648     -3.040912      0.748555
  C       0.945157     -2.834923      2.074034
  F       1.902615     -2.910635      3.039672
  C      -0.360409     -2.556584      2.450822
  C      -6.890443     -4.976155      4.100214
  C      -7.343730     -4.464459      2.721020
  C      -6.916290     -3.066209      2.350727
  S      -7.425231     -2.396122      0.879845
  C      -6.138199     -2.257987      3.195970
  O      -5.428247     -2.639126      4.219117
  C      -7.788343     -6.083208      4.636513
  C      -7.831969     -6.314267      6.018382
  C      -8.623556     -7.335227      6.544867
  C      -9.396013     -8.144707      5.707980
  C      -9.345223     -7.896074      4.342276
  F     -10.091141     -8.670197      3.504412
  C      -8.561829     -6.890152      3.788756
  C      -1.923135     -4.692466      6.528894
  C      -2.637284     -5.750195      7.375786
  C      -4.114999     -5.492726      7.514075
  S      -4.908084     -4.256733      6.664013
  C      -4.829207     -6.256221      8.509462
  O      -6.038555     -6.179264      8.778734
  C      -0.421827     -4.611019      6.760903
  C       0.274815     -3.472645      6.330192
  C       1.654512     -3.366800      6.497935
  C       2.375907     -4.395105      7.109095
  C       1.671656     -5.512641      7.537734
  F       2.349609     -6.526877      8.137438
  C       0.296491     -5.644421      7.376082
  H      -2.722199     -1.642742      2.870263
  H      -4.693986     -1.452782      1.317379
  H      -3.673849     -1.923423     -0.056816
  H      -3.089306      1.913955      1.816457
  H      -1.749539     -2.564011     -0.662166
  H       0.581110     -3.084990     -1.275190
  H       2.352120     -3.255255      0.495971
  H      -0.611680     -2.402630      3.500398
  H      -6.973520     -4.151689      4.819789
  H      -7.034221     -5.170759      1.932061
  H      -8.446006     -4.459691      2.697598
  H      -6.116259     -1.177498      2.982882
  H      -7.228273     -5.704279      6.693492
  H      -8.635594     -7.499459      7.623304
  H     -10.027352     -8.944563      6.095452
  H      -8.568076     -6.755402      2.706995
  H      -2.351801     -3.725989      6.839374
  H      -2.441051     -6.757356      6.963891
  H      -2.196424     -5.748705      8.388097
  H      -4.181080     -6.980045      9.067330
  H      -0.267297     -2.656127      5.850573
  H       2.177810     -2.476331      6.147829
  H       3.454302     -4.337137      7.255786
  H      -0.188932     -6.554331      7.728061
  N      -3.060622     -2.362742      4.877693
  H      -2.318859     -2.300741      5.573084
  H      -3.704202     -1.575544      4.970147
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.943428391535
  N      -3.382099     -3.513150      2.360315
  C      -3.613621     -4.438537      1.256163
  C      -2.762220     -5.665912      1.537872
  N      -3.147997     -6.168366      2.860820
  C      -4.313733     -7.066194      2.807056
  C      -5.162133     -6.779948      4.022379
  N      -5.450135     -5.344080      4.026894
  Mo     -3.877082     -4.079295      4.215924
  N      -2.285428     -4.873985      5.102545
  C      -1.304792     -5.618007      4.305672
  C      -2.031262     -6.746972      3.613315
  H      -0.500769     -6.017969      4.937467
  H      -0.830455     -4.949656      3.566681
  H      -2.437317     -7.431448      4.370626
  H      -1.361645     -7.318980      2.948253
  H      -6.082773     -7.376192      3.989798
  H      -4.635925     -7.066133      4.951539
  H      -4.894723     -6.841076      1.902905
  H      -3.989352     -8.119678      2.754929
  H      -3.333281     -4.000342      0.289347
  H      -4.680349     -4.709154      1.195991
  H      -1.706604     -5.364199      1.559236
  H      -2.889811     -6.447887      0.770350
  C      -2.783714     -2.231012      1.946377
  C      -3.662470     -1.450112      0.934566
  C      -3.216110     -0.028699      0.803493
  S      -2.483989      0.615223     -0.520382
  C      -3.479776      0.877768      1.958974
  O      -4.079600      0.533082      2.969046
  C      -1.357640     -2.475384      1.466028
  C      -1.004107     -2.654919      0.122932
  C       0.318448     -2.937617     -0.231138
  C       1.313331     -3.041772      0.741829
  C       0.945478     -2.844660      2.068882
  F       1.902805     -2.929592      3.033914
  C      -0.359417     -2.566432      2.447895
  C      -6.890288     -4.977397      4.098469
  C      -7.343077     -4.466576      2.718809
  C      -6.917883     -3.067011      2.350485
  S      -7.430213     -2.394539      0.881813
  C      -6.139104     -2.259383      3.195594
  O      -5.427296     -2.640543      4.217714
  C      -7.787977     -6.084200      4.635748
  C      -7.831301     -6.314698      6.017761
  C      -8.622903     -7.335336      6.544861
  C      -9.395619     -8.145194      5.708540
  C      -9.345028     -7.897210      4.342738
  F     -10.091083     -8.671608      3.505289
  C      -8.561631     -6.891570      3.788617
  C      -1.924075     -4.690533      6.529634
  C      -2.638658     -5.747038      7.377779
  C      -4.115927     -5.488436      7.516910
  S      -4.910548     -4.257126      6.661819
  C      -4.829750     -6.247280      8.516246
  O      -6.039220     -6.169843      8.784624
  C      -0.422989     -4.609416      6.762183
  C       0.273816     -3.469604      6.335978
  C       1.653623     -3.364611      6.504110
  C       2.375034     -4.395277      7.111143
  C       1.670552     -5.514361      7.535519
  F       2.348193     -6.530996      8.131472
  C       0.295381     -5.645216      7.373456
  H      -2.719381     -1.644116      2.870650
  H      -4.693427     -1.453924      1.322126
  H      -3.676079     -1.922217     -0.054778
  H      -3.093502      1.914085      1.821111
  H      -1.749602     -2.549281     -0.664467
  H       0.580235     -3.070343     -1.281909
  H       2.351295     -3.256385      0.487396
  H      -0.609987     -2.419779      3.498706
  H      -6.973617     -4.152284      4.817255
  H      -7.030363     -5.171708      1.930029
  H      -8.445240     -4.464123      2.692984
  H      -6.118483     -1.178582      2.984106
  H      -7.227853     -5.704330      6.692739
  H      -8.634825     -7.498967      7.623394
  H     -10.026938     -8.944813      6.096527
  H      -8.567918     -6.757384      2.706777
  H      -2.353033     -3.723285      6.837032
  H      -2.443531     -6.754509      6.966121
  H      -2.197345     -5.745672      8.389908
  H      -4.181475     -6.967922      9.078051
  H      -0.267575     -2.650760      5.859455
  H       2.176756     -2.472563      6.157718
  H       3.453443     -4.338006      7.257974
  H      -0.189999     -6.556309      7.722468
  N      -3.060680     -2.363585      4.875774
  H      -2.314659     -2.298309      5.566273
  H      -3.701699     -1.573925      4.964952
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.943429767886
  N      -3.381348     -3.513275      2.359791
  C      -3.612119     -4.438472      1.255325
  C      -2.760715     -5.665683      1.537627
  N      -3.147042     -6.167901      2.860527
  C      -4.312542     -7.066003      2.806129
  C      -5.161269     -6.780357      4.021327
  N      -5.449553     -5.344597      4.026230
  Mo     -3.876576     -4.079074      4.215196
  N      -2.285361     -4.873656      5.102649
  C      -1.304421     -5.617787      4.306363
  C      -2.030665     -6.746536      3.613541
  H      -0.500849     -6.018031      4.938571
  H      -0.829522     -4.949436      3.567730
  H      -2.437047     -7.431158      4.370548
  H      -1.360720     -7.318462      2.948732
  H      -6.081684     -7.376895      3.988504
  H      -4.635019     -7.066734      4.950424
  H      -4.893272     -6.840610      1.901880
  H      -3.987855     -8.119376      2.753710
  H      -3.330808     -4.000096      0.288873
  H      -4.678816     -4.709054      1.194198
  H      -1.705144     -5.363827      1.559385
  H      -2.887906     -6.447875      0.770272
  C      -2.783178     -2.230922      1.945710
  C      -3.662942     -1.449917      0.935057
  C      -3.217947     -0.027926      0.804212
  S      -2.488056      0.617266     -0.520446
  C      -3.479949      0.877253      1.960778
  O      -4.076008      0.530924      2.972656
  C      -1.357496     -2.475471      1.464488
  C      -1.004170     -2.650746      0.120809
  C       0.318073     -2.933864     -0.234207
  C       1.312754     -3.042836      0.738427
  C       0.945043     -2.850096      2.066189
  F       1.902152     -2.939924      3.031028
  C      -0.359445     -2.571383      2.446117
  C      -6.889783     -4.978172      4.097821
  C      -7.342647     -4.467863      2.717974
  C      -6.918806     -3.067599      2.350554
  S      -7.433145     -2.393971      0.883071
  C      -6.140041     -2.260146      3.195744
  O      -5.427358     -2.641312      4.217320
  C      -7.787272     -6.084730      4.635975
  C      -7.830396     -6.314462      6.018134
  C      -8.621833     -7.334870      6.545923
  C      -9.394589     -8.145313      5.710190
  C      -9.344313     -7.898016      4.344255
  F     -10.090461     -8.672871      3.507320
  C      -8.561132     -6.892565      3.789473
  C      -1.924845     -4.689427      6.529968
  C      -2.640153     -5.745339      7.378330
  C      -4.117251     -5.486075      7.517535
  S      -4.912036     -4.256573      6.660482
  C      -4.831313     -6.243730      8.517733
  O      -6.041013     -6.166391      8.784978
  C      -0.423892     -4.609080      6.763296
  C       0.273455     -3.468649      6.339850
  C       1.653328     -3.364617      6.508579
  C       2.374196     -4.396824      7.113506
  C       1.669110     -5.516601      7.535242
  F       2.346177     -6.534806      8.129119
  C       0.293964     -5.646476      7.372562
  H      -2.718218     -1.644192      2.870000
  H      -4.693502     -1.454408      1.323623
  H      -3.677438     -1.921508     -0.054527
  H      -3.096221      1.914426      1.822256
  H      -1.749616     -2.541308     -0.666120
  H       0.579764     -3.063185     -1.285427
  H       2.350427     -3.257907      0.483204
  H      -0.609706     -2.428184      3.497466
  H      -6.973179     -4.152710      4.816197
  H      -7.028513     -5.172438      1.929256
  H      -8.444781     -4.466674      2.691186
  H      -6.120425     -1.179144      2.985202
  H      -7.227176     -5.703534      6.692832
  H      -8.633671     -7.497785      7.624572
  H     -10.025787     -8.944751      6.098744
  H      -8.567629     -6.758914      2.707566
  H      -2.353545     -3.721676      6.836026
  H      -2.445787     -6.752978      6.966730
  H      -2.198617     -5.744234      8.390373
  H      -4.183155     -6.963106      9.081253
  H      -0.267151     -2.648359      5.864979
  H       2.176800     -2.471861      6.164523
  H       3.452578     -4.340249      7.260777
  H      -0.191940     -6.558024      7.719709
  N      -3.060408     -2.363505      4.874364
  H      -2.312513     -2.296699      5.562642
  H      -3.700839     -1.573362      4.963488
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.943430970548
  N      -3.380938     -3.513008      2.359110
  C      -3.611478     -4.438118      1.254433
  C      -2.760325     -5.665406      1.536999
  N      -3.146909     -6.167342      2.859951
  C      -4.312453     -7.065420      2.805366
  C      -5.160943     -6.780062      4.020754
  N      -5.449262     -5.344368      4.025946
  Mo     -3.875987     -4.078697      4.214342
  N      -2.285381     -4.873834      5.102562
  C      -1.304434     -5.618060      4.306381
  C      -2.030741     -6.746402      3.613022
  H      -0.501122     -6.018677      4.938696
  H      -0.829124     -4.949712      3.568007
  H      -2.437313     -7.431396      4.369594
  H      -1.360706     -7.318133      2.948133
  H      -6.081286     -7.376733      3.988053
  H      -4.634402     -7.066650      4.949635
  H      -4.893243     -6.839716      1.901238
  H      -3.987720     -8.118762      2.752657
  H      -3.329517     -3.999703      0.288206
  H      -4.678224     -4.708422      1.192710
  H      -1.704726     -5.363600      1.558809
  H      -2.887489     -6.447847      0.769913
  C      -2.783006     -2.230471      1.944785
  C      -3.663019     -1.450028      0.934024
  C      -3.219055     -0.027722      0.802671
  S      -2.490382      0.617529     -0.522755
  C      -3.481892      0.877647      1.958669
  O      -4.076460      0.530973      2.971371
  C      -1.357262     -2.474756      1.463770
  C      -1.003670     -2.649148      0.120037
  C       0.318609     -2.932072     -0.234951
  C       1.313080     -3.041817      0.737826
  C       0.945098     -2.849934      2.065621
  F       1.902042     -2.940584      3.030553
  C      -0.359418     -2.571262      2.445534
  C      -6.889461     -4.978178      4.098330
  C      -7.343008     -4.467873      2.718684
  C      -6.920157     -3.067222      2.351537
  S      -7.436277     -2.393147      0.884894
  C      -6.140518     -2.259980      3.196055
  O      -5.427029     -2.641268      4.217062
  C      -7.786328     -6.085013      4.636891
  C      -7.828919     -6.314770      6.019059
  C      -8.619705     -7.335549      6.547107
  C      -9.392311     -8.146402      5.711639
  C      -9.342559     -7.899126      4.345673
  F     -10.088562     -8.674369      3.508961
  C      -8.560043     -6.893302      3.790658
  C      -1.925404     -4.689442      6.529996
  C      -2.641571     -5.744672      7.378550
  C      -4.118402     -5.484203      7.517826
  S      -4.912451     -4.255097      6.660008
  C      -4.833023     -6.241066      8.518364
  O      -6.042808     -6.163131      8.784958
  C      -0.424474     -4.610159      6.764100
  C       0.273752     -3.469696      6.342203
  C       1.653661     -3.366706      6.511742
  C       2.373573     -4.400007      7.115846
  C       1.667597     -5.519847      7.536011
  F       2.343803     -6.539100      8.129030
  C       0.292480     -5.648649      7.372610
  H      -2.718160     -1.643503      2.868888
  H      -4.693588     -1.454941      1.322552
  H      -3.677379     -1.921825     -0.055468
  H      -3.100199      1.915442      1.819084
  H      -1.748982     -2.538968     -0.666924
  H       0.580513     -3.060629     -1.286209
  H       2.350760     -3.256822      0.482599
  H      -0.609646     -2.428589      3.496962
  H      -6.972622     -4.152781      4.816783
  H      -7.028421     -5.172066      1.929792
  H      -8.445136     -4.467506      2.691889
  H      -6.120959     -1.178951      2.985637
  H      -7.225761     -5.703570      6.693579
  H      -8.631158     -7.498415      7.625773
  H     -10.023009     -8.946120      6.100430
  H      -8.566928     -6.759672      2.708750
  H      -2.353423     -3.721237      6.835575
  H      -2.448290     -6.752535      6.966996
  H      -2.199723     -5.743865      8.390452
  H      -4.185287     -6.960155      9.082694
  H      -0.266025     -2.648428      5.868120
  H       2.177801     -2.473780      6.169200
  H       3.451907     -4.344227      7.263759
  H      -0.194302     -6.560168      7.718616
  N      -3.059325     -2.363575      4.873233
  H      -2.310261     -2.296046      5.560169
  H      -3.698914     -1.572665      4.961781
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668033-XVtU/orca E -7480.943431359122
  N      -3.380944     -3.512798      2.358907
  C      -3.611371     -4.437993      1.254246
  C      -2.760058     -5.665128      1.536929
  N      -3.146519     -6.166937      2.859963
  C      -4.311956     -7.065164      2.805535
  C      -5.160388     -6.779831      4.020985
  N      -5.448996     -5.344199      4.025915
  Mo     -3.875783     -4.078341      4.214139
  N      -2.285296     -4.873457      5.102718
  C      -1.304239     -5.617535      4.306576
  C      -2.030310     -6.745909      3.613043
  H      -0.500878     -6.018015      4.938917
  H      -0.828933     -4.949164      3.568207
  H      -2.436862     -7.431122      4.369429
  H      -1.360102     -7.317431      2.948155
  H      -6.080564     -7.376753      3.988353
  H      -4.633735     -7.066239      4.949857
  H      -4.892870     -6.839612      1.901452
  H      -3.987079     -8.118466      2.752899
  H      -3.329273     -3.999587      0.288052
  H      -4.678106     -4.708323      1.192353
  H      -1.704498     -5.363145      1.558638
  H      -2.887112     -6.447752      0.770015
  C      -2.783154     -2.230223      1.944458
  C      -3.663438     -1.449720      0.934011
  C      -3.219661     -0.027361      0.802638
  S      -2.491524      0.617942     -0.523083
  C      -3.481303      0.877613      1.959157
  O      -4.075363      0.530744      2.972090
  C      -1.357568     -2.474710      1.463115
  C      -1.004158     -2.648254      0.119218
  C       0.317903     -2.931834     -0.236075
  C       1.312292     -3.043238      0.736616
  C       0.944475     -2.852260      2.064583
  F       1.901355     -2.944756      3.029420
  C      -0.359786     -2.572786      2.444774
  C      -6.889242     -4.978185      4.098433
  C      -7.342934     -4.467783      2.718837
  C      -6.920216     -3.067147      2.351544
  S      -7.436352     -2.393343      0.884800
  C      -6.140644     -2.259817      3.196046
  O      -5.427290     -2.641272      4.217010
  C      -7.785984     -6.085120      4.636923
  C      -7.828816     -6.314684      6.019105
  C      -8.619461     -7.335579      6.547138
  C      -9.391684     -8.146732      5.711623
  C      -9.341734     -7.899625      4.345622
  F     -10.087415     -8.675162      3.508890
  C      -8.559369     -6.893689      3.790631
  C      -1.925589     -4.689310      6.530110
  C      -2.642016     -5.744498      7.378591
  C      -4.118826     -5.483755      7.517816
  S      -4.912504     -4.254471      6.660120
  C      -4.833576     -6.240776      8.518208
  O      -6.043379     -6.162746      8.784651
  C      -0.424635     -4.610244      6.764522
  C       0.273571     -3.469415      6.343537
  C       1.653433     -3.366420      6.513432
  C       2.373255     -4.400106      7.116966
  C       1.667309     -5.520315      7.536208
  F       2.343560     -6.539872      8.128641
  C       0.292246     -5.649119      7.372444
  H      -2.717923     -1.643303      2.868578
  H      -4.693912     -1.454769      1.322787
  H      -3.678051     -1.921464     -0.055500
  H      -3.099361      1.915340      1.819695
  H      -1.749415     -2.536874     -0.667633
  H       0.579682     -3.059638     -1.287454
  H       2.349787     -3.258896      0.481191
  H      -0.609820     -2.430800      3.496334
  H      -6.972452     -4.152898      4.817004
  H      -7.028467     -5.171991      1.929911
  H      -8.445079     -4.467511      2.692264
  H      -6.120981     -1.178809      2.985517
  H      -7.225905     -5.703218      6.693611
  H      -8.631122     -7.498282      7.625826
  H     -10.022275     -8.946537      6.100405
  H      -8.566135     -6.760164      2.708708
  H      -2.353316     -3.721051      6.835955
  H      -2.449028     -6.752375      6.966921
  H      -2.200021     -5.743891      8.390418
  H      -4.185866     -6.959873      9.082532
  H      -0.266287     -2.647856      5.870080
  H       2.177612     -2.473203      6.171714
  H       3.451550     -4.344341      7.265176
  H      -0.194675     -6.560856      7.717687
  N      -3.059201     -2.363229      4.873043
  H      -2.310172     -2.295591      5.560009
  H      -3.698789     -1.572274      4.961345
