72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.745816288077
  N      -3.251585     -4.029820      1.616689
  C      -2.834700     -4.900844      0.518348
  C      -2.547142     -6.257972      1.128703
  N      -3.617405     -6.527087      2.105550
  C      -4.832727     -6.947976      1.386103
  C      -5.991826     -6.805079      2.352027
  N      -5.794661     -5.538294      3.055739
  Mo     -4.060122     -4.591878      3.349837
  N      -2.788981     -5.715880      4.395984
  C      -2.221542     -7.004577      4.001831
  C      -3.187695     -7.612779      3.004839
  H      -2.107455     -7.657673      4.874238
  H      -1.229441     -6.872344      3.551215
  H      -4.050807     -8.011829      3.542870
  H      -2.719967     -8.422456      2.433834
  H      -6.944039     -6.800828      1.809930
  H      -6.012903     -7.643447      3.060278
  H      -5.001212     -6.292707      0.528299
  H      -4.730832     -7.979173      1.030136
  H      -1.938529     -4.502266      0.029771
  H      -3.624415     -4.975446     -0.240314
  H      -1.581180     -6.221890      1.637696
  H      -2.516989     -7.043685      0.365665
  C      -3.188765     -2.687657      1.269725
  C      -3.453826     -2.268868     -0.046732
  C      -3.430674     -0.942657     -0.414405
  C      -3.103184      0.015112      0.537247
  F      -3.099068      1.312557      0.187959
  C      -2.801872     -0.335070      1.831141
  C      -2.830580     -1.679968      2.218780
  C      -2.451739     -2.096358      3.546971
  O      -2.839856     -3.245234      3.958868
  C      -1.595609     -1.355781      4.414296
  F      -1.470563     -1.956781      5.629429
  S      -0.721881      0.012789      4.161017
  C      -6.949779     -5.106684      3.689641
  C      -7.874704     -6.028186      4.214695
  C      -9.010546     -5.630086      4.882103
  C      -9.273336     -4.272365      5.016860
  F     -10.369341     -3.879277      5.687299
  C      -8.427380     -3.324681      4.494008
  C      -7.266203     -3.717740      3.818034
  C      -6.394864     -2.758943      3.184959
  O      -5.194979     -3.113989      2.914630
  C      -6.797685     -1.461261      2.750129
  F      -5.749311     -0.753277      2.247899
  S      -8.277409     -0.749020      2.701270
  C      -2.211891     -5.226000      5.559274
  C      -0.855946     -5.462556      5.847937
  C      -0.247260     -4.959701      6.975602
  C      -1.003584     -4.222457      7.878077
  F      -0.408800     -3.711872      8.969361
  C      -2.341348     -3.988335      7.668650
  C      -2.968205     -4.486419      6.520737
  C      -4.384371     -4.325528      6.294913
  O      -4.827101     -4.450730      5.100095
  C      -5.350723     -4.124297      7.324079
  F      -6.599589     -3.947944      6.811800
  S      -5.205237     -4.138753      8.960898
  H      -3.748818     -2.984389     -0.795781
  H      -3.681266     -0.637721     -1.418046
  H      -2.571855      0.436126      2.546016
  H      -7.678392     -7.085842      4.162254
  H      -9.683107     -6.352061      5.317386
  H      -8.653192     -2.281351      4.632941
  H      -0.236434     -5.996790      5.147226
  H       0.805068     -5.111731      7.156022
  H      -2.891362     -3.396902      8.380359
  N      -4.667369     -6.304783      4.460741
  N      -5.023601     -7.309634      5.112436
  H      -5.964876     -7.691839      5.020292
  H      -4.383187     -7.776088      5.754978
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.796898455759
  N      -3.254662     -4.031568      1.611947
  C      -2.839541     -4.900001      0.510167
  C      -2.542734     -6.255769      1.108368
  N      -3.607768     -6.541493      2.089404
  C      -4.834863     -6.952829      1.366057
  C      -6.020896     -6.822861      2.310479
  N      -5.854437     -5.554411      3.039029
  Mo     -4.066059     -4.607522      3.367178
  N      -2.742554     -5.731845      4.421608
  C      -2.180093     -7.022677      3.982121
  C      -3.148632     -7.636781      2.973727
  H      -2.043235     -7.693410      4.841832
  H      -1.194901     -6.869879      3.517250
  H      -3.994241     -8.063752      3.503684
  H      -2.671648     -8.429767      2.380461
  H      -6.960237     -6.814530      1.743400
  H      -6.057114     -7.677441      3.002074
  H      -4.995804     -6.281381      0.517003
  H      -4.725773     -7.980988      0.993907
  H      -1.944488     -4.495764      0.020070
  H      -3.632909     -4.974192     -0.249580
  H      -1.574084     -6.220833      1.616274
  H      -2.511915     -7.037515      0.336500
  C      -3.188482     -2.682967      1.268231
  C      -3.456765     -2.263274     -0.050387
  C      -3.429085     -0.931866     -0.419332
  C      -3.094731      0.023486      0.535796
  F      -3.086909      1.326154      0.186491
  C      -2.790222     -0.329044      1.832224
  C      -2.821019     -1.676765      2.223518
  C      -2.438004     -2.092861      3.560075
  O      -2.833666     -3.253504      3.982545
  C      -1.574581     -1.354618      4.432542
  F      -1.456855     -1.965237      5.647907
  S      -0.686508      0.009334      4.186968
  C      -7.029098     -5.119166      3.651199
  C      -7.973793     -6.046604      4.141360
  C      -9.127331     -5.651517      4.790762
  C      -9.382750     -4.291676      4.941226
  F     -10.496155     -3.901411      5.595133
  C      -8.517531     -3.338780      4.451721
  C      -7.340053     -3.726611      3.792593
  C      -6.445769     -2.763853      3.190105
  O      -5.230437     -3.128179      2.929388
  C      -6.827621     -1.451729      2.756672
  F      -5.755060     -0.754947      2.279889
  S      -8.297624     -0.717264      2.676764
  C      -2.153838     -5.231241      5.585113
  C      -0.790457     -5.466971      5.858093
  C      -0.165652     -4.958806      6.980112
  C      -0.915682     -4.215887      7.886633
  F      -0.305517     -3.697422      8.972662
  C      -2.259186     -3.979631      7.692076
  C      -2.909772     -4.481456      6.553644
  C      -4.341202     -4.302506      6.354578
  O      -4.825255     -4.436355      5.154577
  C      -5.291686     -4.084570      7.400956
  F      -6.549475     -3.900997      6.898417
  S      -5.130018     -4.083781      9.039445
  H      -3.757219     -2.983664     -0.801116
  H      -3.682358     -0.623188     -1.427685
  H      -2.554220      0.444771      2.549856
  H      -7.782859     -7.110707      4.073194
  H      -9.818804     -6.380054      5.199814
  H      -8.741612     -2.291503      4.602136
  H      -0.178029     -6.008145      5.147142
  H       0.894527     -5.111037      7.150575
  H      -2.800433     -3.380055      8.411252
  N      -4.684385     -6.314190      4.531825
  N      -5.069349     -7.271862      5.275967
  H      -6.022634     -7.645142      5.211258
  H      -4.428001     -7.722443      5.936462
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.828467067115
  N      -3.252316     -4.027246      1.597560
  C      -2.841423     -4.901578      0.497929
  C      -2.541166     -6.255369      1.092607
  N      -3.601985     -6.551544      2.079574
  C      -4.837234     -6.957827      1.355638
  C      -6.044937     -6.836301      2.275067
  N      -5.918527     -5.569422      3.015791
  Mo     -4.070423     -4.623005      3.377848
  N      -2.692012     -5.744674      4.450253
  C      -2.146619     -7.031312      3.977485
  C      -3.124454     -7.643635      2.968098
  H      -1.997086     -7.713389      4.828361
  H      -1.166259     -6.871452      3.500019
  H      -3.968360     -8.082446      3.499282
  H      -2.644274     -8.429862      2.364679
  H      -6.970522     -6.831111      1.682730
  H      -6.091936     -7.700929      2.959395
  H      -4.987697     -6.277999      0.509667
  H      -4.719997     -7.985520      0.977343
  H      -1.946345     -4.497045      0.004467
  H      -3.637062     -4.977792     -0.263255
  H      -1.571495     -6.220562      1.601383
  H      -2.510037     -7.038716      0.318210
  C      -3.184518     -2.673743      1.260104
  C      -3.454345     -2.252820     -0.060031
  C      -3.424071     -0.916556     -0.428521
  C      -3.087195      0.034344      0.532508
  F      -3.077220      1.342661      0.185598
  C      -2.782412     -0.320865      1.830470
  C      -2.813826     -1.671145      2.222473
  C      -2.430620     -2.080634      3.564289
  O      -2.827421     -3.251578      4.002726
  C      -1.567221     -1.334108      4.435841
  F      -1.452728     -1.942190      5.656468
  S      -0.679071      0.030588      4.183752
  C      -7.100020     -5.132213      3.608179
  C      -8.055926     -6.068740      4.066633
  C      -9.222092     -5.679824      4.707039
  C      -9.469241     -4.318719      4.878898
  F     -10.595073     -3.933895      5.525390
  C      -8.591519     -3.358385      4.420070
  C      -7.403447     -3.737526      3.768044
  C      -6.494667     -2.768247      3.194901
  O      -5.268005     -3.136511      2.939180
  C      -6.860105     -1.441928      2.772947
  F      -5.768436     -0.750479      2.321421
  S      -8.322416     -0.691954      2.678586
  C      -2.098139     -5.240876      5.611022
  C      -0.732377     -5.487280      5.871115
  C      -0.092261     -4.981957      6.990794
  C      -0.836878     -4.231277      7.897437
  F      -0.214686     -3.711394      8.982922
  C      -2.182630     -3.983468      7.712510
  C      -2.854268     -4.480796      6.581167
  C      -4.293852     -4.272345      6.407877
  O      -4.824476     -4.412429      5.209232
  C      -5.231585     -4.029391      7.461600
  F      -6.494493     -3.831766      6.956321
  S      -5.065516     -4.006785      9.102081
  H      -3.756279     -2.977671     -0.811796
  H      -3.677867     -0.603775     -1.440116
  H      -2.543293      0.453701      2.552548
  H      -7.865697     -7.136554      3.976027
  H      -9.927320     -6.414968      5.091702
  H      -8.813973     -2.308847      4.586089
  H      -0.131933     -6.038173      5.150434
  H       0.971959     -5.142121      7.155881
  H      -2.714900     -3.375736      8.437711
  N      -4.698384     -6.351069      4.575206
  N      -5.109246     -7.243782      5.399846
  H      -6.071438     -7.604685      5.355543
  H      -4.468461     -7.680306      6.073086
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.847446082873
  N      -3.249916     -4.021517      1.587662
  C      -2.843237     -4.899141      0.491315
  C      -2.537610     -6.250753      1.082343
  N      -3.593457     -6.560578      2.072018
  C      -4.832132     -6.963327      1.348140
  C      -6.056102     -6.849367      2.244320
  N      -5.971397     -5.585854      2.991214
  Mo     -4.075059     -4.639142      3.387403
  N      -2.647483     -5.755353      4.468168
  C      -2.116664     -7.033429      3.967172
  C      -3.095779     -7.645544      2.959220
  H      -1.954055     -7.728433      4.806326
  H      -1.140451     -6.864840      3.480472
  H      -3.936009     -8.099850      3.485649
  H      -2.607601     -8.421261      2.346780
  H      -6.966983     -6.850933      1.627084
  H      -6.112206     -7.721624      2.921240
  H      -4.970705     -6.277344      0.504430
  H      -4.707718     -7.989265      0.964178
  H      -1.949462     -4.492818     -0.004993
  H      -3.639101     -4.978203     -0.271375
  H      -1.568544     -6.214654      1.593496
  H      -2.503359     -7.034526      0.306902
  C      -3.182043     -2.667991      1.256995
  C      -3.451247     -2.249935     -0.065026
  C      -3.421489     -0.912891     -0.435975
  C      -3.088657      0.036555      0.528310
  F      -3.080751      1.347551      0.181115
  C      -2.786167     -0.316114      1.827267
  C      -2.813825     -1.667396      2.221814
  C      -2.434976     -2.068875      3.564684
  O      -2.829153     -3.241733      4.016747
  C      -1.576468     -1.318423      4.440561
  F      -1.471118     -1.927235      5.663379
  S      -0.683509      0.043686      4.191837
  C      -7.153032     -5.149099      3.563769
  C      -8.120598     -6.091779      3.991539
  C      -9.294416     -5.707680      4.623967
  C      -9.530713     -4.346956      4.820510
  F     -10.664716     -3.967039      5.461654
  C      -8.642129     -3.382039      4.393665
  C      -7.447385     -3.753441      3.746140
  C      -6.528819     -2.777528      3.205103
  O      -5.299404     -3.143826      2.950329
  C      -6.881467     -1.438323      2.803943
  F      -5.777174     -0.747100      2.378570
  S      -8.337945     -0.680166      2.706140
  C      -2.052335     -5.254299      5.622084
  C      -0.687018     -5.512525      5.874017
  C      -0.036247     -5.014068      6.993138
  C      -0.777137     -4.258241      7.898172
  F      -0.149014     -3.740879      8.985301
  C      -2.121996     -3.999154      7.718340
  C      -2.806920     -4.489093      6.590909
  C      -4.245757     -4.252358      6.439595
  O      -4.819561     -4.391646      5.253638
  C      -5.165388     -3.984533      7.503782
  F      -6.434750     -3.769025      7.008777
  S      -4.981655     -3.942373      9.142178
  H      -3.749871     -2.980522     -0.814544
  H      -3.673687     -0.600588     -1.449618
  H      -2.549420      0.459904      2.550370
  H      -7.932783     -7.159134      3.876474
  H     -10.012059     -6.445851      4.983183
  H      -8.860755     -2.332960      4.577027
  H      -0.099069     -6.070483      5.146427
  H       1.028264     -5.183060      7.155981
  H      -2.647884     -3.387783      8.447794
  N      -4.726551     -6.380232      4.626493
  N      -5.174688     -7.156793      5.541911
  H      -6.149411     -7.489308      5.519641
  H      -4.543834     -7.576409      6.236067
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.860127680283
  N      -3.246255     -4.015288      1.580072
  C      -2.845868     -4.896622      0.487009
  C      -2.535004     -6.246417      1.076516
  N      -3.585778     -6.569465      2.068314
  C      -4.825586     -6.970923      1.345072
  C      -6.060839     -6.862021      2.221473
  N      -6.011919     -5.601390      2.967371
  Mo     -4.077085     -4.655832      3.394332
  N      -2.609204     -5.762083      4.474297
  C      -2.092325     -7.032254      3.956358
  C      -3.073319     -7.644544      2.956371
  H      -1.918677     -7.737188      4.785881
  H      -1.119157     -6.861174      3.461168
  H      -3.912547     -8.107902      3.480351
  H      -2.579457     -8.414860      2.340570
  H      -6.957886     -6.873434      1.582199
  H      -6.125190     -7.737263      2.894355
  H      -4.952428     -6.282531      0.501095
  H      -4.696776     -7.995672      0.957651
  H      -1.954007     -4.490084     -0.013892
  H      -3.641570     -4.979721     -0.276601
  H      -1.566715     -6.208171      1.589501
  H      -2.497172     -7.031209      0.301610
  C      -3.178425     -2.663823      1.254633
  C      -3.444742     -2.247615     -0.070118
  C      -3.415198     -0.911418     -0.443485
  C      -3.088600      0.038492      0.523087
  F      -3.082670      1.350572      0.174428
  C      -2.790912     -0.310830      1.822688
  C      -2.815516     -1.663126      2.219252
  C      -2.444654     -2.057932      3.561002
  O      -2.834526     -3.227250      4.023224
  C      -1.593077     -1.300006      4.441649
  F      -1.496555     -1.902694      5.668296
  S      -0.700772      0.060898      4.192711
  C      -7.191322     -5.168011      3.522688
  C      -8.171502     -6.115748      3.919760
  C      -9.349460     -5.736960      4.546486
  C      -9.574534     -4.378058      4.773207
  F     -10.713573     -4.004807      5.412807
  C      -8.676343     -3.409680      4.379347
  C      -7.477163     -3.772356      3.732099
  C      -6.550710     -2.789978      3.222569
  O      -5.322786     -3.150907      2.963922
  C      -6.894180     -1.437031      2.848331
  F      -5.781730     -0.743314      2.449605
  S      -8.345210     -0.672311      2.754308
  C      -2.014054     -5.266480      5.622053
  C      -0.649506     -5.535990      5.871050
  C       0.008220     -5.046960      6.991313
  C      -0.729480     -4.287817      7.894974
  F      -0.098791     -3.775248      8.984921
  C      -2.072504     -4.018895      7.717415
  C      -2.766522     -4.500694      6.591060
  C      -4.202802     -4.240996      6.453900
  O      -4.808615     -4.374853      5.283888
  C      -5.110821     -3.952563      7.526840
  F      -6.382507     -3.719952      7.039810
  S      -4.920191     -3.899549      9.163535
  H      -3.738410     -2.982822     -0.817490
  H      -3.663960     -0.600713     -1.458953
  H      -2.557842      0.466475      2.546311
  H      -7.986208     -7.180657      3.777123
  H     -10.078423     -6.477125      4.879472
  H      -8.890400     -2.363081      4.583490
  H      -0.072024     -6.098714      5.138370
  H       1.071653     -5.225144      7.153840
  H      -2.593106     -3.407035      8.450745
  N      -4.757779     -6.418235      4.671610
  N      -5.244325     -7.041207      5.671734
  H      -6.234483     -7.333548      5.671246
  H      -4.629948     -7.445207      6.391513
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.870006273356
  N      -3.240202     -4.010382      1.574811
  C      -2.848059     -4.894887      0.483932
  C      -2.532402     -6.243043      1.072988
  N      -3.578235     -6.578778      2.066615
  C      -4.817929     -6.980504      1.344428
  C      -6.060495     -6.874991      2.206172
  N      -6.040735     -5.615268      2.946686
  Mo     -4.076014     -4.673156      3.399170
  N      -2.578695     -5.765765      4.469371
  C      -2.071009     -7.030016      3.943782
  C      -3.053823     -7.644643      2.954600
  H      -1.887474     -7.741672      4.766347
  H      -1.099852     -6.859957      3.441439
  H      -3.891772     -8.113188      3.478074
  H      -2.555722     -8.412540      2.338203
  H      -6.945667     -6.898547      1.549148
  H      -6.130944     -7.749797      2.878336
  H      -4.935227     -6.292465      0.498606
  H      -4.686901     -8.004513      0.954824
  H      -1.958470     -4.489749     -0.023098
  H      -3.643959     -4.982140     -0.279745
  H      -1.564562     -6.202357      1.586763
  H      -2.491183     -7.028837      0.299143
  C      -3.173147     -2.662029      1.252656
  C      -3.435212     -2.247557     -0.075570
  C      -3.407685     -0.913160     -0.451584
  C      -3.090950      0.039818      0.516152
  F      -3.089605      1.351800      0.164512
  C      -2.799241     -0.305054      1.816714
  C      -2.818382     -1.658309      2.215557
  C      -2.456555     -2.049547      3.556602
  O      -2.841266     -3.212020      4.024196
  C      -1.611144     -1.285504      4.445103
  F      -1.524402     -1.884260      5.673236
  S      -0.715204      0.071008      4.198649
  C      -7.218112     -5.186273      3.488572
  C      -8.213679     -6.135852      3.855630
  C      -9.393051     -5.760350      4.477887
  C      -9.605763     -4.404144      4.737274
  F     -10.747464     -4.037080      5.377461
  C      -8.697220     -3.435241      4.375840
  C      -7.495384     -3.791056      3.726890
  C      -6.561733     -2.803918      3.247095
  O      -5.337556     -3.157537      2.980640
  C      -6.899432     -1.436721      2.904931
  F      -5.782300     -0.738642      2.532099
  S      -8.345781     -0.666484      2.822089
  C      -1.984600     -5.274587      5.614257
  C      -0.621086     -5.551650      5.865040
  C       0.039414     -5.071501      6.988271
  C      -0.696472     -4.311263      7.890870
  F      -0.067077     -3.804215      8.984952
  C      -2.037852     -4.035786      7.711976
  C      -2.734807     -4.510666      6.584130
  C      -4.168477     -4.233272      6.453254
  O      -4.792756     -4.359856      5.299585
  C      -5.067297     -3.926708      7.535773
  F      -6.338537     -3.673311      7.058662
  S      -4.869133     -3.866987      9.170419
  H      -3.721922     -2.987093     -0.821188
  H      -3.652162     -0.605417     -1.469007
  H      -2.572909      0.474183      2.540132
  H      -8.033667     -7.197059      3.684902
  H     -10.133547     -6.500403      4.784920
  H      -8.904932     -2.391915      4.601785
  H      -0.050392     -6.117334      5.129548
  H       1.101130     -5.257713      7.152571
  H      -2.556433     -3.426042      8.448454
  N      -4.790323     -6.474638      4.709113
  N      -5.308687     -6.927646      5.775293
  H      -6.313455     -7.173537      5.793750
  H      -4.716175     -7.317228      6.522651
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.878878384883
  N      -3.233296     -4.007906      1.571869
  C      -2.849642     -4.894965      0.482409
  C      -2.531244     -6.241548      1.071510
  N      -3.573308     -6.587997      2.066516
  C      -4.811749     -6.990240      1.345011
  C      -6.058117     -6.885552      2.196882
  N      -6.059391     -5.625827      2.930022
  Mo     -4.073695     -4.690512      3.402914
  N      -2.559306     -5.765617      4.457269
  C      -2.054303     -7.025899      3.931187
  C      -3.039117     -7.646188      2.953609
  H      -1.861690     -7.740190      4.750106
  H      -1.084474     -6.858598      3.423074
  H      -3.874888     -8.117346      3.478789
  H      -2.537963     -8.413591      2.338224
  H      -6.934182     -6.921481      1.527108
  H      -6.132564     -7.757038      2.871845
  H      -4.921670     -6.304369      0.496317
  H      -4.680755     -8.014034      0.954362
  H      -1.961765     -4.493123     -0.031158
  H      -3.645988     -4.985413     -0.281045
  H      -1.563736     -6.199148      1.585588
  H      -2.487409     -7.028348      0.298888
  C      -3.167363     -2.662672      1.251032
  C      -3.423386     -2.248258     -0.080673
  C      -3.396825     -0.915489     -0.458428
  C      -3.090183      0.041074      0.509890
  F      -3.091828      1.352558      0.155070
  C      -2.805850     -0.300703      1.811658
  C      -2.821610     -1.654627      2.211594
  C      -2.468301     -2.045091      3.552714
  O      -2.847453     -3.199091      4.022484
  C      -1.626906     -1.272775      4.446623
  F      -1.548952     -1.862857      5.677653
  S      -0.732033      0.081098      4.197140
  C      -7.234669     -5.201876      3.461831
  C      -8.245472     -6.151691      3.800540
  C      -9.424066     -5.779147      4.420419
  C      -9.625717     -4.426551      4.713328
  F     -10.768120     -4.066920      5.356898
  C      -8.707900     -3.458446      4.382110
  C      -7.504550     -3.807833      3.729503
  C      -6.564023     -2.817440      3.277590
  O      -5.345538     -3.162041      3.000670
  C      -6.897036     -1.434852      2.970178
  F      -5.776784     -0.733727      2.622263
  S      -8.337630     -0.658092      2.900746
  C      -1.966828     -5.276795      5.602290
  C      -0.604894     -5.559785      5.856720
  C       0.057018     -5.087271      6.982816
  C      -0.675298     -4.324880      7.885099
  F      -0.046819     -3.822740      8.982257
  C      -2.014748     -4.043307      7.703582
  C      -2.712524     -4.513688      6.573959
  C      -4.143665     -4.221703      6.442182
  O      -4.773228     -4.342338      5.303186
  C      -5.038682     -3.899354      7.532116
  F      -6.305899     -3.629447      7.059218
  S      -4.841448     -3.840712      9.165814
  H      -3.702603     -2.990657     -0.825883
  H      -3.635541     -0.610300     -1.477848
  H      -2.585698      0.479741      2.535365
  H      -8.071458     -7.208562      3.603002
  H     -10.174593     -6.518434      4.703631
  H      -8.908906     -2.419397      4.630844
  H      -0.039173     -6.128552      5.120111
  H       1.116852     -5.281596      7.148763
  H      -2.531135     -3.434321      8.441592
  N      -4.824602     -6.555495      4.740826
  N      -5.363691     -6.842504      5.850894
  H      -6.378979     -7.047737      5.884724
  H      -4.792768     -7.216735      6.623947
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.887059507039
  N      -3.227331     -4.005554      1.568563
  C      -2.851711     -4.894769      0.479916
  C      -2.528114     -6.238776      1.070283
  N      -3.566787     -6.593979      2.067162
  C      -4.802409     -6.998841      1.346251
  C      -6.048949     -6.892377      2.194502
  N      -6.061175     -5.629702      2.916929
  Mo     -4.068710     -4.703370      3.404210
  N      -2.554732     -5.759577      4.440989
  C      -2.043404     -7.018566      3.922542
  C      -3.026751     -7.646853      2.953327
  H      -1.845731     -7.730543      4.742197
  H      -1.072712     -6.853891      3.414592
  H      -3.860427     -8.118434      3.480756
  H      -2.522558     -8.415199      2.341069
  H      -6.919945     -6.941038      1.518521
  H      -6.124970     -7.756813      2.877415
  H      -4.908172     -6.317610      0.493218
  H      -4.672851     -8.023215      0.956590
  H      -1.966727     -4.496384     -0.042056
  H      -3.650084     -4.989192     -0.281445
  H      -1.560387     -6.193161      1.583074
  H      -2.481629     -7.026935      0.299338
  C      -3.164803     -2.663342      1.244975
  C      -3.416832     -2.249733     -0.089589
  C      -3.392849     -0.918652     -0.469658
  C      -3.095662      0.042975      0.497125
  F      -3.102565      1.353500      0.138202
  C      -2.815475     -0.295451      1.799932
  C      -2.825946     -1.649336      2.201357
  C      -2.476370     -2.040507      3.543603
  O      -2.849877     -3.185462      4.015019
  C      -1.634817     -1.259598      4.439144
  F      -1.561473     -1.841813      5.672174
  S      -0.736895      0.088311      4.181898
  C      -7.236041     -5.210241      3.442992
  C      -8.259433     -6.159501      3.756384
  C      -9.435348     -5.791362      4.377649
  C      -9.628075     -4.443498      4.704191
  F     -10.769136     -4.093418      5.354118
  C      -8.703086     -3.476158      4.399169
  C      -7.500167     -3.818688      3.739798
  C      -6.555275     -2.825312      3.310236
  O      -5.342771     -3.159456      3.019768
  C      -6.888354     -1.429011      3.038537
  F      -5.767951     -0.723145      2.712702
  S      -8.325043     -0.648021      2.989308
  C      -1.965948     -5.275187      5.590923
  C      -0.607141     -5.567729      5.852002
  C       0.053552     -5.105564      6.982494
  C      -0.674091     -4.340465      7.886275
  F      -0.046584     -3.847932      8.987450
  C      -2.010313     -4.049385      7.700018
  C      -2.705160     -4.512340      6.565648
  C      -4.131374     -4.207962      6.423649
  O      -4.750896     -4.323606      5.291975
  C      -5.027245     -3.871343      7.517165
  F      -6.286097     -3.584278      7.041128
  S      -4.835992     -3.817328      9.150604
  H      -3.689437     -2.994585     -0.834373
  H      -3.627837     -0.616817     -1.490729
  H      -2.601034      0.486662      2.522894
  H      -8.091373     -7.211565      3.533442
  H     -10.193401     -6.530275      4.640112
  H      -8.897997     -2.442019      4.670349
  H      -0.044131     -6.139208      5.115928
  H       1.110660     -5.310635      7.151218
  H      -2.525222     -3.441407      8.439268
  N      -4.856230     -6.649731      4.770960
  N      -5.404858     -6.798911      5.902337
  H      -6.429048     -6.959796      5.949887
  H      -4.854048     -7.163850      6.695738
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.894930313446
  N      -3.223327     -4.003650      1.564232
  C      -2.854589     -4.894786      0.475653
  C      -2.521428     -6.235571      1.068131
  N      -3.557112     -6.596443      2.066956
  C      -4.788955     -7.004730      1.346189
  C      -6.031647     -6.892728      2.197357
  N      -6.043494     -5.623987      2.906631
  Mo     -4.060051     -4.709927      3.402412
  N      -2.565691     -5.749496      4.421336
  C      -2.041243     -7.011288      3.918216
  C      -3.018344     -7.647339      2.952606
  H      -1.844855     -7.716205      4.743452
  H      -1.067016     -6.848905      3.417294
  H      -3.851940     -8.115062      3.482178
  H      -2.512352     -8.418676      2.345436
  H      -6.902426     -6.952502      1.522069
  H      -6.106948     -7.747146      2.892636
  H      -4.893759     -6.330096      0.487826
  H      -4.662601     -8.030616      0.959644
  H      -1.974170     -4.498591     -0.056117
  H      -3.656775     -4.993811     -0.281183
  H      -1.552660     -6.185318      1.578096
  H      -2.472268     -7.024997      0.298818
  C      -3.165597     -2.663423      1.234425
  C      -3.417849     -2.252397     -0.101724
  C      -3.398221     -0.922740     -0.484806
  C      -3.107246      0.044406      0.478389
  F      -3.120331      1.353347      0.115007
  C      -2.826155     -0.290389      1.782107
  C      -2.830350     -1.642973      2.185254
  C      -2.479284     -2.034042      3.529686
  O      -2.847429     -3.171432      4.003935
  C      -1.636227     -1.242660      4.421891
  F      -1.565390     -1.814614      5.658603
  S      -0.737669      0.100714      4.151447
  C      -7.220017     -5.208672      3.431314
  C      -8.251085     -6.158835      3.722568
  C      -9.424235     -5.798384      4.348623
  C      -9.612180     -4.456141      4.707588
  F     -10.750784     -4.118681      5.366520
  C      -8.683396     -3.487427      4.424162
  C      -7.482340     -3.821143      3.755226
  C      -6.536866     -2.823969      3.341677
  O      -5.328671     -3.148624      3.035997
  C      -6.872810     -1.416801      3.103568
  F      -5.753167     -0.706485      2.793467
  S      -8.307396     -0.632732      3.074598
  C      -1.980731     -5.272301      5.581526
  C      -0.625132     -5.575354      5.847633
  C       0.034031     -5.126075      6.983097
  C      -0.688084     -4.360502      7.891526
  F      -0.060127     -3.881466      8.996564
  C      -2.021425     -4.059289      7.702143
  C      -2.712313     -4.512059      6.561991
  C      -4.133082     -4.199468      6.403627
  O      -4.729123     -4.310745      5.267225
  C      -5.037410     -3.853665      7.492434
  F      -6.285271     -3.556987      7.000914
  S      -4.865120     -3.813110      9.128055
  H      -3.686328     -2.999382     -0.845577
  H      -3.632782     -0.624795     -1.506906
  H      -2.614611      0.493788      2.503287
  H      -8.087023     -7.206211      3.477249
  H     -10.186137     -6.539095      4.593966
  H      -8.874254     -2.458582      4.716902
  H      -0.062764     -6.146928      5.111795
  H       1.088490     -5.342301      7.153398
  H      -2.535320     -3.454201      8.443921
  N      -4.883658     -6.741445      4.808910
  N      -5.435069     -6.787683      5.949770
  H      -6.468037     -6.897561      6.009449
  H      -4.902130     -7.145567      6.761047
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.901988235673
  N      -3.220786     -3.997406      1.558176
  C      -2.859194     -4.894634      0.471515
  C      -2.513897     -6.231990      1.069069
  N      -3.546453     -6.595522      2.070577
  C      -4.776281     -7.007635      1.351392
  C      -6.013951     -6.886759      2.205525
  N      -6.023602     -5.609489      2.896672
  Mo     -4.049161     -4.705723      3.401805
  N      -2.575811     -5.738638      4.409458
  C      -2.042586     -7.004489      3.921268
  C      -3.012244     -7.645376      2.956886
  H      -1.851675     -7.701963      4.753421
  H      -1.064095     -6.845025      3.428431
  H      -3.847786     -8.107061      3.488020
  H      -2.505731     -8.420376      2.354650
  H      -6.886485     -6.958948      1.533609
  H      -6.085783     -7.728780      2.916383
  H      -4.881187     -6.341537      0.486491
  H      -4.652995     -8.036485      0.971569
  H      -1.984511     -4.500238     -0.071333
  H      -3.666468     -5.000897     -0.278911
  H      -1.543682     -6.175135      1.575683
  H      -2.462190     -7.024263      0.302786
  C      -3.168476     -2.658794      1.220659
  C      -3.423880     -2.255149     -0.117585
  C      -3.410674     -0.927579     -0.507420
  C      -3.124452      0.046918      0.449791
  F      -3.145488      1.353577      0.079151
  C      -2.838982     -0.280105      1.754749
  C      -2.834802     -1.630349      2.163846
  C      -2.479704     -2.015073      3.510448
  O      -2.843091     -3.146630      3.992054
  C      -1.636530     -1.213245      4.397553
  F      -1.568971     -1.774808      5.639008
  S      -0.733333      0.123415      4.113355
  C      -7.199629     -5.193494      3.420961
  C      -8.238599     -6.142011      3.693809
  C      -9.408772     -5.786130      4.325588
  C      -9.590196     -4.449426      4.711489
  F     -10.725740     -4.120927      5.379544
  C      -8.657338     -3.481213      4.445031
  C      -7.458668     -3.808547      3.767204
  C      -6.514083     -2.807750      3.364898
  O      -5.309337     -3.125995      3.047002
  C      -6.851061     -1.393012      3.154795
  F      -5.730544     -0.679332      2.860042
  S      -8.283636     -0.606379      3.143072
  C      -1.994906     -5.267426      5.579806
  C      -0.642116     -5.578534      5.850033
  C       0.015625     -5.138861      6.989938
  C      -0.703370     -4.373214      7.900527
  F      -0.076397     -3.904621      9.009357
  C      -2.034528     -4.063621      7.707516
  C      -2.721634     -4.507915      6.562649
  C      -4.137366     -4.184142      6.390778
  O      -4.713997     -4.289988      5.246880
  C      -5.048159     -3.825611      7.471429
  F      -6.286067     -3.514732      6.965445
  S      -4.893431     -3.797245      9.108975
  H      -3.689415     -3.006858     -0.857802
  H      -3.647359     -0.636248     -1.531041
  H      -2.629564      0.508593      2.471603
  H      -8.079901     -7.185477      3.430746
  H     -10.174682     -6.526959      4.557809
  H      -8.843062     -2.456925      4.756085
  H      -0.079439     -6.150491      5.115056
  H       1.067819     -5.364056      7.162624
  H      -2.548920     -3.460486      8.450667
  N      -4.916310     -6.791597      4.860979
  N      -5.472860     -6.949932      5.988427
  H      -6.510577     -7.013677      6.051584
  H      -4.938601     -7.306524      6.801082
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.908906998728
  N      -3.217758     -3.994197      1.552004
  C      -2.862661     -4.892537      0.464682
  C      -2.506814     -6.226993      1.061806
  N      -3.536643     -6.597130      2.064149
  C      -4.764962     -7.012345      1.346384
  C      -5.997189     -6.886118      2.205393
  N      -6.006961     -5.602851      2.880320
  Mo     -4.039671     -4.713259      3.398744
  N      -2.584118     -5.738102      4.394425
  C      -2.040890     -7.004925      3.914465
  C      -3.004683     -7.647907      2.948643
  H      -1.854105     -7.697448      4.750899
  H      -1.059172     -6.845240      3.428986
  H      -3.841710     -8.106406      3.480698
  H      -2.497746     -8.423999      2.348173
  H      -6.872367     -6.971607      1.538328
  H      -6.062092     -7.717198      2.931227
  H      -4.872155     -6.352676      0.477096
  H      -4.643349     -8.043149      0.971045
  H      -1.993525     -4.497678     -0.086866
  H      -3.674398     -5.003331     -0.280258
  H      -1.535851     -6.164844      1.566489
  H      -2.451339     -7.019006      0.295396
  C      -3.171335     -2.657155      1.210694
  C      -3.428565     -2.256164     -0.128589
  C      -3.420226     -0.929429     -0.520215
  C      -3.137752      0.048845      0.434857
  F      -3.165356      1.354645      0.061358
  C      -2.848588     -0.274946      1.739640
  C      -2.838004     -1.624581      2.150075
  C      -2.478761     -2.007919      3.496070
  O      -2.838321     -3.136161      3.981533
  C      -1.634994     -1.199698      4.380475
  F      -1.571731     -1.754733      5.625124
  S      -0.727976      0.131777      4.087803
  C      -7.183003     -5.190820      3.406982
  C      -8.227011     -6.139840      3.661554
  C      -9.394930     -5.792004      4.301421
  C      -9.572240     -4.462749      4.715342
  F     -10.704915     -4.145650      5.393930
  C      -8.637025     -3.493258      4.465066
  C      -7.441117     -3.811729      3.777415
  C      -6.498247     -2.806738      3.384557
  O      -5.296759     -3.117462      3.055366
  C      -6.836797     -1.385605      3.200026
  F      -5.715476     -0.668342      2.920899
  S      -8.268151     -0.598355      3.201353
  C      -2.008875     -5.274338      5.575325
  C      -0.656988     -5.587372      5.847247
  C      -0.002052     -5.156473      6.991757
  C      -0.721889     -4.396728      7.906852
  F      -0.097548     -3.937987      9.020114
  C      -2.052408     -4.085009      7.712388
  C      -2.734816     -4.521442      6.562246
  C      -4.146482     -4.192670      6.379332
  O      -4.705147     -4.291466      5.226807
  C      -5.064163     -3.828365      7.452267
  F      -6.293678     -3.506868      6.933713
  S      -4.926599     -3.815833      9.091548
  H      -3.691662     -3.009719     -0.867868
  H      -3.658476     -0.640757     -1.544285
  H      -2.640470      0.515566      2.454947
  H      -8.071861     -7.178454      3.379179
  H     -10.163152     -6.534615      4.520327
  H      -8.818825     -2.474377      4.795354
  H      -0.091514     -6.154485      5.110920
  H       1.049241     -5.385072      7.165242
  H      -2.569790     -3.488181      8.458763
  N      -4.935084     -6.857283      4.922195
  N      -5.486959     -6.904011      6.052983
  H      -6.528082     -6.899725      6.132122
  H      -4.967038     -7.234271      6.888902
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.914704123992
  N      -3.218386     -3.985896      1.544853
  C      -2.870495     -4.887371      0.456907
  C      -2.503048     -6.219853      1.053575
  N      -3.530481     -6.595884      2.055375
  C      -4.758323     -7.016679      1.341275
  C      -5.981638     -6.884134      2.209885
  N      -5.989195     -5.591815      2.863966
  Mo     -4.032241     -4.710177      3.393907
  N      -2.589562     -5.736825      4.387142
  C      -2.041566     -7.005234      3.910489
  C      -3.002394     -7.647151      2.941334
  H      -1.861335     -7.693754      4.750881
  H      -1.057511     -6.845636      3.430811
  H      -3.841998     -8.101123      3.474355
  H      -2.497100     -8.425103      2.342462
  H      -6.863539     -6.986802      1.554306
  H      -6.032218     -7.701796      2.953646
  H      -4.871396     -6.364716      0.467256
  H      -4.637076     -8.050358      0.973942
  H      -2.007815     -4.490614     -0.102979
  H      -3.687750     -5.002888     -0.280866
  H      -1.532109     -6.150498      1.557700
  H      -2.441911     -7.011157      0.286760
  C      -3.175640     -2.650422      1.199303
  C      -3.435139     -2.253158     -0.140757
  C      -3.427935     -0.927362     -0.534929
  C      -3.143950      0.053543      0.417828
  F      -3.174188      1.358409      0.041162
  C      -2.850467     -0.266555      1.722153
  C      -2.837788     -1.615575      2.135365
  C      -2.473698     -1.995205      3.479160
  O      -2.834690     -3.123322      3.970038
  C      -1.629380     -1.185011      4.359527
  F      -1.572745     -1.732624      5.608713
  S      -0.717135      0.141620      4.060191
  C      -7.165415     -5.183025      3.400802
  C      -8.208399     -6.132045      3.653982
  C      -9.373038     -5.788692      4.305853
  C      -9.546721     -4.464709      4.731869
  F     -10.673663     -4.151636      5.422653
  C      -8.612207     -3.493890      4.479926
  C      -7.422894     -3.808492      3.781123
  C      -6.484795     -2.798206      3.382075
  O      -5.285177     -3.104897      3.046018
  C      -6.826735     -1.376916      3.206692
  F      -5.706388     -0.654645      2.934286
  S      -8.261145     -0.595658      3.207476
  C      -2.021717     -5.280835      5.578614
  C      -0.669677     -5.590696      5.851380
  C      -0.020443     -5.168443      7.002284
  C      -0.747298     -4.420737      7.921875
  F      -0.129391     -3.971810      9.042229
  C      -2.078275     -4.112055      7.725596
  C      -2.754292     -4.539198      6.568117
  C      -4.162779     -4.206764      6.377577
  O      -4.708661     -4.292355      5.212404
  C      -5.086219     -3.842825      7.440131
  F      -6.308597     -3.504674      6.912454
  S      -4.963907     -3.848573      9.081155
  H      -3.699430     -3.008133     -0.878174
  H      -3.668473     -0.640926     -1.559060
  H      -2.639821      0.525727      2.434996
  H      -8.057657     -7.168452      3.362792
  H     -10.140614     -6.532479      4.523103
  H      -8.790455     -2.477048      4.817992
  H      -0.097945     -6.148519      5.112871
  H       1.030789     -5.395541      7.177781
  H      -2.602392     -3.526185      8.476191
  N      -4.950949     -6.867048      4.974453
  N      -5.493502     -6.942668      6.091792
  H      -6.529931     -6.872616      6.198977
  H      -4.961697     -7.230163      6.938320
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.921599533650
  N      -3.221026     -3.972674      1.537856
  C      -2.875381     -4.878360      0.449908
  C      -2.496497     -6.209631      1.043303
  N      -3.525259     -6.592376      2.038966
  C      -4.749767     -7.019485      1.326481
  C      -5.956316     -6.873431      2.214399
  N      -5.947106     -5.572662      2.849806
  Mo     -4.024568     -4.701984      3.382409
  N      -2.612821     -5.731607      4.374323
  C      -2.056848     -7.007628      3.908251
  C      -3.012139     -7.646607      2.930419
  H      -1.892467     -7.684584      4.759376
  H      -1.068495     -6.850041      3.440120
  H      -3.859003     -8.088298      3.464702
  H      -2.511577     -8.430312      2.336470
  H      -6.850908     -6.988780      1.579160
  H      -5.989158     -7.674168      2.980638
  H      -4.872243     -6.378034      0.446668
  H      -4.630867     -8.057208      0.970512
  H      -2.018233     -4.477100     -0.114285
  H      -3.696388     -4.997474     -0.281808
  H      -1.526664     -6.133320      1.549586
  H      -2.426576     -6.996645      0.272580
  C      -3.180694     -2.638600      1.185230
  C      -3.444065     -2.245661     -0.154271
  C      -3.436336     -0.919975     -0.549438
  C      -3.146624      0.061724      0.401871
  F      -3.177497      1.365650      0.023081
  C      -2.846604     -0.255399      1.705413
  C      -2.834206     -1.603745      2.120933
  C      -2.462714     -1.979233      3.461918
  O      -2.830062     -3.113139      3.957432
  C      -1.617115     -1.176305      4.338397
  F      -1.566617     -1.725728      5.590196
  S      -0.692469      0.143320      4.037559
  C      -7.128411     -5.167663      3.403044
  C      -8.159561     -6.119333      3.668016
  C      -9.323446     -5.782600      4.335475
  C      -9.501813     -4.463629      4.759467
  F     -10.621682     -4.151910      5.463647
  C      -8.573505     -3.487902      4.489614
  C      -7.394139     -3.801273      3.780073
  C      -6.468352     -2.781829      3.359179
  O      -5.268716     -3.082643      3.015807
  C      -6.823818     -1.368152      3.179423
  F      -5.710368     -0.632290      2.904023
  S      -8.270004     -0.607395      3.179292
  C      -2.048661     -5.283588      5.579830
  C      -0.695132     -5.588100      5.845276
  C      -0.048442     -5.175434      7.000948
  C      -0.782662     -4.445274      7.929797
  F      -0.167721     -4.008081      9.055549
  C      -2.115965     -4.143811      7.738768
  C      -2.788316     -4.560042      6.574459
  C      -4.194183     -4.238105      6.380059
  O      -4.719128     -4.313023      5.185241
  C      -5.127726     -3.895062      7.421686
  F      -6.349227     -3.554601      6.883298
  S      -5.024474     -3.934677      9.066057
  H      -3.712792     -3.000115     -0.890744
  H      -3.680554     -0.633988     -1.572832
  H      -2.630460      0.538092      2.415742
  H      -8.010991     -7.156458      3.380531
  H     -10.083230     -6.531777      4.561506
  H      -8.751958     -2.469850      4.824041
  H      -0.115294     -6.131621      5.102462
  H       1.004310     -5.397203      7.173677
  H      -2.648116     -3.574110      8.496829
  N      -4.974020     -6.879964      5.072854
  N      -5.493553     -6.950117      6.163942
  H      -6.529205     -6.873857      6.299576
  H      -4.955131     -7.220067      7.019565
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.926861612591
  N      -3.218191     -3.962593      1.527048
  C      -2.873493     -4.870607      0.438465
  C      -2.491664     -6.201947      1.030236
  N      -3.525121     -6.588393      2.018078
  C      -4.748063     -7.020967      1.308163
  C      -5.938392     -6.868683      2.214453
  N      -5.915275     -5.559776      2.833997
  Mo     -4.022147     -4.696841      3.364157
  N      -2.637783     -5.729870      4.356971
  C      -2.075487     -7.008782      3.898524
  C      -3.026308     -7.643434      2.916021
  H      -1.924000     -7.678432      4.756921
  H      -1.083896     -6.851981      3.438459
  H      -3.880287     -8.072389      3.450218
  H      -2.530117     -8.433983      2.327715
  H      -6.846251     -6.996310      1.601125
  H      -5.949551     -7.654694      2.996404
  H      -4.879748     -6.386330      0.424641
  H      -4.630215     -8.061514      0.960487
  H      -2.017578     -4.468156     -0.126873
  H      -3.696632     -4.989159     -0.290504
  H      -1.524897     -6.122125      1.542323
  H      -2.413311     -6.985799      0.256887
  C      -3.173381     -2.627741      1.174872
  C      -3.432550     -2.233263     -0.164025
  C      -3.418509     -0.906434     -0.556782
  C      -3.124197      0.071697      0.396592
  F      -3.148745      1.376140      0.019511
  C      -2.826144     -0.248214      1.700290
  C      -2.822248     -1.596879      2.114547
  C      -2.452949     -1.973309      3.455818
  O      -2.827907     -3.108818      3.949200
  C      -1.608843     -1.178001      4.335075
  F      -1.569886     -1.726439      5.589506
  S      -0.678408      0.139888      4.039501
  C      -7.094157     -5.160863      3.411948
  C      -8.107526     -6.119199      3.703032
  C      -9.262033     -5.789933      4.394638
  C      -9.445100     -4.471911      4.813121
  F     -10.551842     -4.163657      5.538669
  C      -8.531393     -3.488249      4.515419
  C      -7.365530     -3.797520      3.785801
  C      -6.456634     -2.768369      3.339273
  O      -5.258980     -3.061772      2.984583
  C      -6.828866     -1.361591      3.151338
  F      -5.725250     -0.613789      2.864270
  S      -8.286429     -0.621587      3.144108
  C      -2.077996     -5.284338      5.570540
  C      -0.721835     -5.577012      5.831567
  C      -0.078515     -5.163269      6.989151
  C      -0.820666     -4.445307      7.921870
  F      -0.209242     -4.009115      9.049977
  C      -2.156141     -4.154103      7.732480
  C      -2.824135     -4.568846      6.564060
  C      -4.227936     -4.254584      6.363463
  O      -4.732891     -4.324200      5.150601
  C      -5.172153     -3.924324      7.387776
  F      -6.391810     -3.582165      6.839855
  S      -5.086318     -3.983958      9.034709
  H      -3.704199     -2.984863     -0.902474
  H      -3.660385     -0.617183     -1.579903
  H      -2.605728      0.543240      2.411891
  H      -7.958537     -7.157933      3.422372
  H     -10.008921     -6.546182      4.639547
  H      -8.711208     -2.469477      4.846853
  H      -0.134326     -6.109938      5.087277
  H       0.976478     -5.375381      7.160615
  H      -2.695706     -3.593617      8.492430
  N      -5.012030     -6.916143      5.143355
  N      -5.528652     -7.004703      6.232047
  H      -6.563732     -6.891201      6.384069
  H      -4.989255     -7.239775      7.104986
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.931451713834
  N      -3.212036     -3.953061      1.516042
  C      -2.868271     -4.860881      0.424868
  C      -2.486301     -6.192319      1.013961
  N      -3.525115     -6.581364      1.993118
  C      -4.748782     -7.017731      1.287322
  C      -5.920474     -6.863442      2.216800
  N      -5.877374     -5.546449      2.826232
  Mo     -4.020564     -4.687142      3.341129
  N      -2.659791     -5.727551      4.338146
  C      -2.091043     -7.007567      3.884277
  C      -3.038468     -7.637633      2.897780
  H      -1.951471     -7.671281      4.748873
  H      -1.097195     -6.850149      3.430516
  H      -3.897573     -8.054090      3.434034
  H      -2.547784     -8.435207      2.314278
  H      -6.845596     -6.997324      1.632112
  H      -5.906609     -7.638155      3.008554
  H      -4.891244     -6.385931      0.403014
  H      -4.632796     -8.060166      0.945156
  H      -2.013509     -4.457366     -0.141394
  H      -3.695113     -4.976565     -0.300128
  H      -1.523408     -6.109518      1.532948
  H      -2.399113     -6.972291      0.237515
  C      -3.162949     -2.616571      1.165738
  C      -3.419103     -2.221052     -0.171713
  C      -3.401170     -0.892710     -0.562117
  C      -3.103837      0.081219      0.393577
  F      -3.123926      1.386556      0.019621
  C      -2.806871     -0.242161      1.697456
  C      -2.808749     -1.591133      2.109821
  C      -2.439737     -1.969526      3.451905
  O      -2.823102     -3.106584      3.941556
  C      -1.595292     -1.182146      4.332221
  F      -1.559062     -1.732012      5.587228
  S      -0.654074      0.130284      4.039216
  C      -7.052930     -5.153445      3.434293
  C      -8.041281     -6.119519      3.764682
  C      -9.185483     -5.794544      4.479051
  C      -9.379665     -4.472117      4.873899
  F     -10.473236     -4.162209      5.617096
  C      -8.487978     -3.479884      4.533620
  C      -7.334686     -3.789468      3.787596
  C      -6.448447     -2.752219      3.303889
  O      -5.251039     -3.037744      2.941435
  C      -6.844623     -1.357993      3.094852
  F      -5.755432     -0.593600      2.791592
  S      -8.318122     -0.647381      3.079032
  C      -2.105940     -5.285148      5.558121
  C      -0.747027     -5.562166      5.817057
  C      -0.112085     -5.149053      6.980180
  C      -0.867168     -4.450316      7.917740
  F      -0.263765     -4.017602      9.052224
  C      -2.205121     -4.174033      7.727489
  C      -2.863617     -4.584559      6.551105
  C      -4.266867     -4.283022      6.344073
  O      -4.751168     -4.340333      5.113957
  C      -5.222020     -3.978523      7.356026
  F      -6.442815     -3.635787      6.806753
  S      -5.148526     -4.075605      9.004312
  H      -3.692961     -2.970399     -0.911778
  H      -3.641594     -0.600252     -1.584693
  H      -2.583257      0.547083      2.410620
  H      -7.887582     -7.162550      3.503315
  H      -9.914110     -6.558402      4.753516
  H      -8.674950     -2.456952      4.848226
  H      -0.148764     -6.080481      5.071004
  H       0.945311     -5.347822      7.152870
  H      -2.756335     -3.627957      8.489796
  N      -5.052258     -6.961214      5.207420
  N      -5.570362     -7.025285      6.306070
  H      -6.605235     -6.895195      6.463227
  H      -5.043112     -7.242240      7.194009
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.935043187836
  N      -3.205693     -3.947552      1.510293
  C      -2.864508     -4.853267      0.415182
  C      -2.485477     -6.185783      1.001088
  N      -3.528094     -6.576475      1.973668
  C      -4.755319     -7.012192      1.272505
  C      -5.913612     -6.862325      2.220132
  N      -5.854046     -5.540569      2.828137
  Mo     -4.023429     -4.680108      3.323194
  N      -2.673904     -5.732185      4.327345
  C      -2.099347     -7.008118      3.869751
  C      -3.046567     -7.634002      2.882069
  H      -1.963223     -7.672184      4.734789
  H      -1.105802     -6.846218      3.416880
  H      -3.907160     -8.042913      3.421267
  H      -2.560949     -8.435961      2.300099
  H      -6.852841     -6.995654      1.659349
  H      -5.880633     -7.633308      3.012915
  H      -4.905427     -6.376492      0.391984
  H      -4.641270     -8.054345      0.928942
  H      -2.010673     -4.450033     -0.152500
  H      -3.695808     -4.964436     -0.305499
  H      -1.526144     -6.101970      1.526451
  H      -2.391727     -6.962560      0.222067
  C      -3.148223     -2.607995      1.166010
  C      -3.400885     -2.207408     -0.169607
  C      -3.377282     -0.877110     -0.555593
  C      -3.075921      0.090612      0.404066
  F      -3.088833      1.397795      0.035937
  C      -2.782029     -0.239387      1.707563
  C      -2.792329     -1.589416      2.115690
  C      -2.427643     -1.972905      3.459008
  O      -2.820071     -3.109337      3.942646
  C      -1.582013     -1.193189      4.342133
  F      -1.553997     -1.741142      5.598254
  S      -0.636665      0.118894      4.055147
  C      -7.025913     -5.150985      3.459948
  C      -7.988439     -6.123334      3.834255
  C      -9.125223     -5.797454      4.561542
  C      -9.335900     -4.466851      4.918554
  F     -10.421537     -4.151227      5.669799
  C      -8.467882     -3.469231      4.533370
  C      -7.320291     -3.782646      3.780748
  C      -6.451904     -2.742291      3.264677
  O      -5.252466     -3.020895      2.902664
  C      -6.870152     -1.361996      3.023639
  F      -5.793897     -0.586328      2.701180
  S      -8.358437     -0.681687      2.976799
  C      -2.121676     -5.287519      5.545903
  C      -0.758434     -5.545075      5.799575
  C      -0.127789     -5.124769      6.962936
  C      -0.891843     -4.439769      7.903572
  F      -0.292209     -4.001339      9.038920
  C      -2.233168     -4.180658      7.715815
  C      -2.887060     -4.595579      6.537501
  C      -4.293081     -4.308008      6.329149
  O      -4.769010     -4.353815      5.092591
  C      -5.255278     -4.034995      7.340926
  F      -6.479103     -3.694444      6.798507
  S      -5.187681     -4.179461      8.988126
  H      -3.677685     -2.953125     -0.912269
  H      -3.615347     -0.579617     -1.577327
  H      -2.554827      0.546016      2.423973
  H      -7.823771     -7.171558      3.601592
  H      -9.835118     -6.566409      4.868965
  H      -8.666601     -2.440979      4.822754
  H      -0.154100     -6.052852      5.050822
  H       0.932933     -5.307346      7.133669
  H      -2.791415     -3.642961      8.478885
  N      -5.098898     -7.019203      5.250376
  N      -5.620912     -7.048244      6.355245
  H      -6.649625     -6.877376      6.510767
  H      -5.100472     -7.223704      7.253825
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.938203289389
  N      -3.198413     -3.942285      1.506535
  C      -2.863030     -4.845147      0.406162
  C      -2.486602     -6.179671      0.988697
  N      -3.530500     -6.570749      1.957868
  C      -4.763076     -7.003675      1.263120
  C      -5.909542     -6.861461      2.226900
  N      -5.835593     -5.536298      2.835416
  Mo     -4.025506     -4.670565      3.307655
  N      -2.680913     -5.738705      4.320899
  C      -2.101234     -7.007852      3.855407
  C      -3.050781     -7.629795      2.867982
  H      -1.964096     -7.676134      4.717386
  H      -1.109089     -6.840364      3.401090
  H      -3.911142     -8.032748      3.411535
  H      -2.571246     -8.435217      2.285759
  H      -6.861772     -6.991705      1.689024
  H      -5.859027     -7.631671      3.017662
  H      -4.920340     -6.360743      0.389100
  H      -4.651307     -8.044401      0.914601
  H      -2.011821     -4.443012     -0.165712
  H      -3.700920     -4.951210     -0.307642
  H      -1.529741     -6.095373      1.518320
  H      -2.388592     -6.954043      0.207770
  C      -3.133231     -2.599695      1.168594
  C      -3.384581     -2.194707     -0.165533
  C      -3.358268     -0.863221     -0.548147
  C      -3.054326      0.100111      0.414466
  F      -3.063442      1.408762      0.051595
  C      -2.761703     -0.235085      1.717202
  C      -2.776512     -1.585946      2.121743
  C      -2.415735     -1.974356      3.466079
  O      -2.816266     -3.108612      3.944656
  C      -1.567016     -1.200183      4.350626
  F      -1.537541     -1.752775      5.604002
  S      -0.609880      0.104658      4.065512
  C      -7.004452     -5.148951      3.485455
  C      -7.940302     -6.125811      3.904784
  C      -9.071604     -5.796705      4.639663
  C      -9.302477     -4.457738      4.951765
  F     -10.384174     -4.135425      5.705039
  C      -8.459018     -3.457561      4.521234
  C      -7.313202     -3.775890      3.767092
  C      -6.460576     -2.735749      3.220207
  O      -5.256956     -3.006394      2.865156
  C      -6.900634     -1.370947      2.942424
  F      -5.835151     -0.580974      2.617711
  S      -8.402091     -0.720317      2.867024
  C      -2.131049     -5.292065      5.536413
  C      -0.764444     -5.532559      5.788959
  C      -0.140488     -5.105929      6.953711
  C      -0.913482     -4.433173      7.896051
  F      -0.319629     -3.990429      9.033404
  C      -2.257362     -4.189183      7.707840
  C      -2.903573     -4.607855      6.526707
  C      -4.312356     -4.332881      6.315937
  O      -4.785498     -4.362376      5.080043
  C      -5.277534     -4.095741      7.335475
  F      -6.502756     -3.748109      6.806428
  S      -5.206150     -4.294451      8.978340
  H      -3.663967     -2.937873     -0.909721
  H      -3.595938     -0.562299     -1.568926
  H      -2.532315      0.547474      2.435993
  H      -7.759611     -7.178084      3.704249
  H      -9.762723     -6.568275      4.981090
  H      -8.673077     -2.424262      4.780258
  H      -0.154937     -6.031750      5.038393
  H       0.922580     -5.274083      7.124872
  H      -2.822606     -3.659006      8.470923
  N      -5.144205     -7.090221      5.285524
  N      -5.665515     -7.050265      6.392506
  H      -6.688974     -6.849970      6.538042
  H      -5.152728     -7.197256      7.296948
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.940952288256
  N      -3.191494     -3.938388      1.507070
  C      -2.864605     -4.838225      0.401310
  C      -2.491794     -6.175760      0.980085
  N      -3.534567     -6.566302      1.949479
  C      -4.772520     -6.994259      1.260200
  C      -5.912607     -6.862395      2.233200
  N      -5.830753     -5.538407      2.848206
  Mo     -4.027632     -4.662911      3.298791
  N      -2.681221     -5.749038      4.321480
  C      -2.098146     -7.008583      3.843834
  C      -3.052843     -7.626771      2.858795
  H      -1.953655     -7.685417      4.698400
  H      -1.108897     -6.834561      3.384773
  H      -3.911468     -8.027200      3.407079
  H      -2.578985     -8.433851      2.274357
  H      -6.872643     -6.986518      1.708826
  H      -5.852586     -7.636923      3.018041
  H      -4.934064     -6.341042      0.394738
  H      -4.662365     -8.031993      0.902275
  H      -2.016278     -4.438208     -0.175674
  H      -3.709198     -4.938714     -0.305210
  H      -1.535707     -6.092828      1.511180
  H      -2.393381     -6.948571      0.197761
  C      -3.117962     -2.593515      1.176390
  C      -3.367805     -2.183086     -0.156911
  C      -3.338534     -0.851073     -0.535976
  C      -3.032551      0.108861      0.429589
  F      -3.037709      1.418591      0.071300
  C      -2.742346     -0.231078      1.731386
  C      -2.761678     -1.582890      2.132327
  C      -2.407179     -1.975829      3.477166
  O      -2.814421     -3.106978      3.951586
  C      -1.556158     -1.203945      4.363530
  F      -1.538011     -1.751128      5.618507
  S      -0.602576      0.104516      4.083190
  C      -6.997669     -5.150590      3.506575
  C      -7.913087     -6.128549      3.962926
  C      -9.042020     -5.793683      4.698680
  C      -9.290193     -4.448089      4.968932
  F     -10.372329     -4.118635      5.718353
  C      -8.465255     -3.449344      4.501976
  C      -7.317970     -3.773589      3.751166
  C      -6.474104     -2.736907      3.182888
  O      -5.265432     -2.999870      2.839002
  C      -6.930691     -1.385774      2.871058
  F      -5.874380     -0.590434      2.529708
  S      -8.442474     -0.765478      2.750384
  C      -2.131327     -5.299402      5.530874
  C      -0.762388     -5.530921      5.783183
  C      -0.140864     -5.095796      6.945503
  C      -0.915883     -4.423087      7.886381
  F      -0.322806     -3.971823      9.020862
  C      -2.261212     -4.186724      7.698656
  C      -2.904932     -4.614507      6.520097
  C      -4.316558     -4.346813      6.309197
  O      -4.796624     -4.363141      5.082605
  C      -5.280468     -4.137332      7.341691
  F      -6.506101     -3.783239      6.825344
  S      -5.204951     -4.392386      8.976947
  H      -3.649420     -2.923582     -0.902732
  H      -3.575522     -0.547154     -1.555913
  H      -2.511495      0.548807      2.452542
  H      -7.715008     -7.182702      3.790942
  H      -9.719820     -6.564029      5.068013
  H      -8.693333     -2.412082      4.732043
  H      -0.153402     -6.029808      5.031816
  H       0.923601     -5.255487      7.116103
  H      -2.826750     -3.654465      8.459632
  N      -5.183123     -7.170722      5.305969
  N      -5.701539     -7.060577      6.407231
  H      -6.716202     -6.813416      6.539209
  H      -5.185687     -7.161201      7.314418
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.943161079032
  N      -3.183691     -3.932724      1.506485
  C      -2.867469     -4.830891      0.395818
  C      -2.496831     -6.171183      0.971008
  N      -3.537119     -6.560495      1.942895
  C      -4.778733     -6.984817      1.258435
  C      -5.912556     -6.863427      2.239520
  N      -5.825828     -5.542874      2.861853
  Mo     -4.027181     -4.652794      3.289339
  N      -2.681384     -5.756082      4.321912
  C      -2.093359     -7.005647      3.832517
  C      -3.053344     -7.621834      2.850503
  H      -1.939139     -7.691410      4.678504
  H      -1.107320     -6.824666      3.368647
  H      -3.910268     -8.020482      3.403540
  H      -2.584580     -8.430229      2.264094
  H      -6.878146     -6.982246      1.724714
  H      -5.845033     -7.642989      3.018868
  H      -4.945676     -6.321871      0.401572
  H      -4.669103     -8.018926      0.890041
  H      -2.023093     -4.433278     -0.187875
  H      -3.719331     -4.926695     -0.302117
  H      -1.540069     -6.089532      1.501077
  H      -2.399976     -6.943072      0.187787
  C      -3.104430     -2.587063      1.180525
  C      -3.352991     -2.173711     -0.153124
  C      -3.323794     -0.842215     -0.530434
  C      -3.019399      0.117593      0.436647
  F      -3.025321      1.427274      0.080079
  C      -2.731191     -0.223637      1.737936
  C      -2.750255     -1.576004      2.137559
  C      -2.402353     -1.970667      3.482911
  O      -2.815535     -3.099129      3.955267
  C      -1.549288     -1.200862      4.371721
  F      -1.525589     -1.759804      5.620710
  S      -0.581092      0.096183      4.092329
  C      -6.991145     -5.153711      3.524505
  C      -7.888667     -6.131093      4.013011
  C      -9.015365     -5.790488      4.750045
  C      -9.277230     -4.440850      4.984896
  F     -10.359311     -4.105008      5.731662
  C      -8.467929     -3.445002      4.485339
  C      -7.321203     -3.775009      3.735849
  C      -6.485250     -2.742134      3.146599
  O      -5.271237     -2.995862      2.814268
  C      -6.957944     -1.404562      2.804635
  F      -5.909090     -0.592898      2.477415
  S      -8.478277     -0.807661      2.668884
  C      -2.133899     -5.306025      5.528626
  C      -0.764776     -5.536950      5.787150
  C      -0.148038     -5.097368      6.949373
  C      -0.924292     -4.420288      7.886523
  F      -0.333523     -3.964567      9.019720
  C      -2.269283     -4.184664      7.694497
  C      -2.907816     -4.618760      6.516633
  C      -4.320211     -4.354867      6.302177
  O      -4.805702     -4.356735      5.085512
  C      -5.282505     -4.169327      7.346256
  F      -6.501349     -3.781497      6.843283
  S      -5.201629     -4.476374      8.971652
  H      -3.634954     -2.912897     -0.899853
  H      -3.560943     -0.537731     -1.550026
  H      -2.502382      0.555702      2.460094
  H      -7.672897     -7.185269      3.864477
  H      -9.682616     -6.557642      5.143941
  H      -8.708193     -2.404944      4.688981
  H      -0.155833     -6.038850      5.037872
  H       0.916151     -5.255068      7.123372
  H      -2.834804     -3.647940      8.452024
  N      -5.214365     -7.258441      5.329021
  N      -5.724933     -7.057859      6.415144
  H      -6.736083     -6.785633      6.530246
  H      -5.213764     -7.138481      7.328271
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.944927616506
  N      -3.177438     -3.926837      1.507432
  C      -2.873506     -4.824333      0.392562
  C      -2.505475     -6.167148      0.963152
  N      -3.542324     -6.555091      1.939572
  C      -4.786124     -6.976890      1.258335
  C      -5.915406     -6.866055      2.245172
  N      -5.825972     -5.552266      2.878942
  Mo     -4.026939     -4.645326      3.283352
  N      -2.682061     -5.760641      4.323205
  C      -2.089026     -7.000630      3.821720
  C      -3.055172     -7.616402      2.845115
  H      -1.921175     -7.694432      4.658801
  H      -1.107746     -6.811867      3.350510
  H      -3.909847     -8.014615      3.403047
  H      -2.590417     -8.425727      2.256887
  H      -6.883099     -6.978542      1.732671
  H      -5.846129     -7.653645      3.016827
  H      -4.958699     -6.304709      0.409765
  H      -4.675930     -8.006581      0.877988
  H      -2.032436     -4.429415     -0.197321
  H      -3.731886     -4.915239     -0.297635
  H      -1.546389     -6.088515      1.489498
  H      -2.413465     -6.938156      0.178669
  C      -3.092715     -2.581572      1.184961
  C      -3.337573     -2.164962     -0.149349
  C      -3.305701     -0.833831     -0.524503
  C      -3.002573      0.125487      0.444461
  F      -3.006086      1.434906      0.088592
  C      -2.719279     -0.217324      1.745752
  C      -2.741303     -1.570366      2.144090
  C      -2.401960     -1.965453      3.489763
  O      -2.821173     -3.092420      3.960819
  C      -1.550186     -1.196760      4.382499
  F      -1.542162     -1.750355      5.634040
  S      -0.590237      0.106791      4.110890
  C      -6.990208     -5.159497      3.540494
  C      -7.876291     -6.135070      4.051120
  C      -9.002635     -5.789069      4.786954
  C      -9.273108     -4.437266      4.995815
  F     -10.355737     -4.095072      5.739073
  C      -8.473414     -3.444842      4.472966
  C      -7.327463     -3.780425      3.725734
  C      -6.495058     -2.751267      3.121838
  O      -5.276476     -2.998048      2.799641
  C      -6.977671     -1.424811      2.754719
  F      -5.934919     -0.613294      2.406035
  S      -8.503808     -0.852818      2.580157
  C      -2.134001     -5.311831      5.527762
  C      -0.766110     -5.550652      5.791827
  C      -0.150187     -5.109133      6.952918
  C      -0.922932     -4.421586      7.886006
  F      -0.330458     -3.962863      9.016419
  C      -2.266421     -4.180079      7.690861
  C      -2.904365     -4.619379      6.515389
  C      -4.316414     -4.355635      6.301433
  O      -4.809643     -4.347507      5.092482
  C      -5.273845     -4.183187      7.356044
  F      -6.489513     -3.770964      6.865823
  S      -5.189749     -4.545975      8.968282
  H      -3.619380     -2.902150     -0.897916
  H      -3.540741     -0.528111     -1.544141
  H      -2.492072      0.560982      2.469452
  H      -7.646548     -7.188642      3.919186
  H      -9.664307     -6.552105      5.197731
  H      -8.722227     -2.402942      4.655905
  H      -0.159739     -6.059612      5.045365
  H       0.912935     -5.271187      7.129437
  H      -2.828311     -3.634777      8.444872
  N      -5.230428     -7.336463      5.349559
  N      -5.740049     -7.069589      6.418338
  H      -6.738112     -6.739006      6.510378
  H      -5.224738     -7.094159      7.335100
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.946489168558
  N      -3.170355     -3.918490      1.504853
  C      -2.881821     -4.817144      0.386031
  C      -2.514288     -6.161852      0.952108
  N      -3.546624     -6.547904      1.934924
  C      -4.792560     -6.970666      1.258875
  C      -5.914286     -6.870327      2.255061
  N      -5.820898     -5.562145      2.896595
  Mo     -4.023583     -4.636467      3.274258
  N      -2.686283     -5.760753      4.321726
  C      -2.085141     -6.991633      3.809782
  C      -3.056336     -7.608618      2.839090
  H      -1.903138     -7.691532      4.638962
  H      -1.108853     -6.793637      3.331849
  H      -3.908439     -8.005025      3.402753
  H      -2.595512     -8.419760      2.250250
  H      -6.884619     -6.979603      1.746390
  H      -5.840820     -7.664195      3.020466
  H      -4.975225     -6.291645      0.417729
  H      -4.680877     -7.996016      0.867544
  H      -2.045335     -4.425571     -0.212338
  H      -3.748167     -4.903527     -0.294405
  H      -1.551645     -6.085930      1.472329
  H      -2.428699     -6.932456      0.166694
  C      -3.082109     -2.574226      1.183823
  C      -3.321971     -2.154815     -0.151413
  C      -3.287506     -0.823842     -0.524328
  C      -2.986716      0.135380      0.446393
  F      -2.988355      1.444345      0.090459
  C      -2.708919     -0.208769      1.747921
  C      -2.733804     -1.562523      2.145179
  C      -2.403252     -1.956655      3.491270
  O      -2.829204     -3.082435      3.962047
  C      -1.554088     -1.189101      4.388394
  F      -1.557994     -1.740246      5.641474
  S      -0.596977      0.116242      4.122456
  C      -6.983290     -5.164454      3.558006
  C      -7.859592     -6.136954      4.089453
  C      -8.983636     -5.784805      4.826844
  C      -9.259596     -4.431501      5.013702
  F     -10.339714     -4.081814      5.756924
  C      -8.468526     -3.443164      4.467841
  C      -7.326089     -3.785461      3.720145
  C      -6.498246     -2.760658      3.097929
  O      -5.275752     -3.001655      2.784060
  C      -6.990029     -1.445591      2.707189
  F      -5.952606     -0.630232      2.348884
  S      -8.521033     -0.893754      2.509013
  C      -2.140074     -5.316719      5.528385
  C      -0.774595     -5.565902      5.800463
  C      -0.160759     -5.123917      6.961808
  C      -0.930049     -4.424530      7.889624
  F      -0.336503     -3.963738      9.017916
  C      -2.271192     -4.175145      7.688864
  C      -2.907642     -4.618943      6.514632
  C      -4.318331     -4.352988      6.298235
  O      -4.812884     -4.333185      5.092382
  C      -5.274937     -4.188027      7.357415
  F      -6.481043     -3.737078      6.876154
  S      -5.200013     -4.613879      8.952724
  H      -3.602710     -2.889709     -0.902462
  H      -3.519732     -0.516847     -1.544234
  H      -2.483944      0.568575      2.473421
  H      -7.617654     -7.189814      3.972315
  H      -9.640626     -6.542731      5.254256
  H      -8.723771     -2.399720      4.632202
  H      -0.168676     -6.081993      5.058683
  H       0.900613     -5.292797      7.142795
  H      -2.829861     -3.619949      8.437911
  N      -5.237964     -7.426910      5.378988
  N      -5.745090     -7.081627      6.424821
  H      -6.738201     -6.726333      6.493643
  H      -5.253611     -7.111464      7.357206
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.947841116345
  N      -3.165174     -3.910809      1.501550
  C      -2.890358     -4.811413      0.380133
  C      -2.523401     -6.157921      0.942002
  N      -3.551432     -6.542175      1.931331
  C      -4.798038     -6.969002      1.259323
  C      -5.914685     -6.879010      2.262618
  N      -5.818794     -5.576536      2.911991
  Mo     -4.021098     -4.631635      3.266046
  N      -2.690905     -5.756507      4.320409
  C      -2.081775     -6.980378      3.800048
  C      -3.056409     -7.600825      2.835570
  H      -1.885525     -7.683739      4.623167
  H      -1.110787     -6.772853      3.315298
  H      -3.905411     -7.996783      3.404291
  H      -2.597369     -8.413406      2.247119
  H      -6.885316     -6.985652      1.753219
  H      -5.840948     -7.680154      3.020749
  H      -4.990994     -6.285368      0.423941
  H      -4.682665     -7.990214      0.858475
  H      -2.056931     -4.423283     -0.224870
  H      -3.762886     -4.893208     -0.292868
  H      -1.556768     -6.085874      1.455279
  H      -2.445558     -6.928249      0.155646
  C      -3.075016     -2.567954      1.180955
  C      -3.308988     -2.146544     -0.155080
  C      -3.272893     -0.815299     -0.525748
  C      -2.977283      0.143611      0.447188
  F      -2.978986      1.452423      0.091310
  C      -2.706248     -0.201720      1.749530
  C      -2.731806     -1.556389      2.145840
  C      -2.411412     -1.949519      3.493637
  O      -2.843419     -3.075858      3.962683
  C      -1.566437     -1.187570      4.399373
  F      -1.561837     -1.759235      5.643770
  S      -0.587948      0.102071      4.140489
  C      -6.980493     -5.173249      3.569713
  C      -7.852477     -6.141983      4.114624
  C      -8.977299     -5.783642      4.848578
  C      -9.256844     -4.429095      5.017479
  F     -10.337171     -4.071487      5.756162
  C      -8.468886     -3.444810      4.457097
  C      -7.327155     -3.794431      3.714094
  C      -6.500478     -2.774357      3.079931
  O      -5.274743     -3.013529      2.773946
  C      -6.998157     -1.468150      2.672464
  F      -5.964785     -0.638713      2.332180
  S      -8.533257     -0.922817      2.484618
  C      -2.145773     -5.318373      5.530167
  C      -0.783683     -5.579977      5.810152
  C      -0.171947     -5.141182      6.973724
  C      -0.938349     -4.432699      7.897721
  F      -0.344504     -3.974344      9.026652
  C      -2.276426     -4.173773      7.690582
  C      -2.910993     -4.616348      6.514581
  C      -4.319590     -4.347098      6.297592
  O      -4.814020     -4.320034      5.090974
  C      -5.275142     -4.184446      7.358528
  F      -6.468980     -3.686347      6.889721
  S      -5.201157     -4.642884      8.943143
  H      -3.586953     -2.879459     -0.909071
  H      -3.501314     -0.506876     -1.546188
  H      -2.486763      0.574877      2.477385
  H      -7.602186     -7.194826      4.010035
  H      -9.633269     -6.536546      5.286543
  H      -8.728631     -2.399831      4.605430
  H      -0.176963     -6.102139      5.073351
  H       0.887174     -5.319140      7.159787
  H      -2.833285     -3.611465      8.435909
  N      -5.234437     -7.504618      5.398092
  N      -5.733280     -7.100444      6.429404
  H      -6.712430     -6.703554      6.482641
  H      -5.221609     -7.042188      7.351182
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.949079072850
  N      -3.160082     -3.899750      1.493737
  C      -2.904139     -4.802934      0.369146
  C      -2.536554     -6.150579      0.925829
  N      -3.557357     -6.532142      1.924718
  C      -4.807114     -6.966439      1.263010
  C      -5.913786     -6.886209      2.279447
  N      -5.810410     -5.586394      2.931798
  Mo     -4.015630     -4.623125      3.255172
  N      -2.695463     -5.746433      4.314908
  C      -2.076202     -6.963084      3.785611
  C      -3.054149     -7.588564      2.828472
  H      -1.864825     -7.667866      4.603653
  H      -1.111871     -6.742648      3.293460
  H      -3.898106     -7.984317      3.404580
  H      -2.597749     -8.402325      2.239627
  H      -6.888221     -6.991892      1.776891
  H      -5.834376     -7.692470      3.031476
  H      -5.015560     -6.280871      0.432718
  H      -4.687918     -7.984461      0.855408
  H      -2.075849     -4.419529     -0.246020
  H      -3.785679     -4.879229     -0.292631
  H      -1.564429     -6.083000      1.429132
  H      -2.469569     -6.920633      0.138347
  C      -3.067989     -2.558415      1.171991
  C      -3.295303     -2.135597     -0.164618
  C      -3.253409     -0.804024     -0.533778
  C      -2.958435      0.153630      0.440603
  F      -2.954503      1.462330      0.084418
  C      -2.694332     -0.193419      1.743857
  C      -2.726576     -1.548486      2.139615
  C      -2.415486     -1.940742      3.489038
  O      -2.856291     -3.065861      3.957517
  C      -1.575920     -1.182072      4.401308
  F      -1.591331     -1.745546      5.649683
  S      -0.602125      0.112887      4.152907
  C      -6.969821     -5.176758      3.590981
  C      -7.835378     -6.140624      4.153584
  C      -8.957492     -5.775575      4.888701
  C      -9.238732     -4.419867      5.042189
  F     -10.314179     -4.053749      5.783097
  C      -8.456299     -3.440152      4.463980
  C      -7.319781     -3.797500      3.718303
  C      -6.497673     -2.783703      3.064790
  O      -5.270502     -3.024568      2.762485
  C      -6.999641     -1.487722      2.636294
  F      -5.970636     -0.667129      2.261282
  S      -8.537487     -0.960098      2.418529
  C      -2.154976     -5.318869      5.531343
  C      -0.796998     -5.590735      5.821158
  C      -0.192280     -5.160807      6.991926
  C      -0.961064     -4.452327      7.914472
  F      -0.372325     -4.003186      9.049860
  C      -2.295797     -4.185988      7.698174
  C      -2.922902     -4.619235      6.514186
  C      -4.328462     -4.344258      6.292594
  O      -4.815165     -4.303339      5.081909
  C      -5.287662     -4.185621      7.349605
  F      -6.468867     -3.651789      6.887704
  S      -5.229122     -4.698949      8.917187
  H      -3.572363     -2.866155     -0.921243
  H      -3.476748     -0.493782     -1.554852
  H      -2.475617      0.581558      2.473709
  H      -7.578866     -7.193977      4.062955
  H      -9.609689     -6.523489      5.340767
  H      -8.718453     -2.394111      4.599801
  H      -0.184903     -6.112911      5.088916
  H       0.864091     -5.347038      7.185663
  H      -2.856081     -3.623789      8.441406
  N      -5.211891     -7.591509      5.432489
  N      -5.711008     -7.120942      6.436079
  H      -6.678232     -6.694433      6.462847
  H      -5.222016     -7.053619      7.369440
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7596.500743164099
  N      -3.156613     -3.892125      1.487143
  C      -2.922537     -4.796847      0.358677
  C      -2.553294     -6.146619      0.910411
  N      -3.564438     -6.524514      1.920262
  C      -4.817662     -6.966740      1.270862
  C      -5.914462     -6.894625      2.299377
  N      -5.804597     -5.594789      2.951638
  Mo     -4.011653     -4.615956      3.247607
  N      -2.697891     -5.739126      4.312769
  C      -2.070441     -6.948354      3.773793
  C      -3.050991     -7.578760      2.822964
  H      -1.845451     -7.654803      4.586621
  H      -1.112761     -6.714365      3.274876
  H      -3.889533     -7.976978      3.405409
  H      -2.596465     -8.391929      2.232112
  H      -6.893776     -6.999558      1.806469
  H      -5.827943     -7.704204      3.046880
  H      -5.040188     -6.280763      0.444368
  H      -4.694306     -7.982911      0.860001
  H      -2.100415     -4.419088     -0.268234
  H      -3.814161     -4.866903     -0.290205
  H      -1.575027     -6.084350      1.402265
  H      -2.499257     -6.916472      0.121858
  C      -3.060533     -2.551193      1.166135
  C      -3.283580     -2.125747     -0.170276
  C      -3.233247     -0.793875     -0.537756
  C      -2.933597      0.160892      0.437928
  F      -2.920279      1.469906      0.083006
  C      -2.674449     -0.189105      1.741390
  C      -2.717077     -1.544247      2.135869
  C      -2.415399     -1.936855      3.486929
  O      -2.867227     -3.058112      3.954909
  C      -1.580983     -1.179342      4.404145
  F      -1.614874     -1.732490      5.656443
  S      -0.610209      0.119431      4.161810
  C      -6.963540     -5.180447      3.609791
  C      -7.823669     -6.139891      4.187230
  C      -8.948091     -5.769127      4.915772
  C      -9.235068     -4.412397      5.049152
  F     -10.312069     -4.039823      5.784110
  C      -8.456398     -3.437228      4.457634
  C      -7.318268     -3.800643      3.717560
  C      -6.499122     -2.793337      3.049463
  O      -5.270597     -3.036469      2.752051
  C      -7.003784     -1.505666      2.603625
  F      -5.977380     -0.682747      2.226298
  S      -8.543850     -0.983047      2.387007
  C      -2.162555     -5.321903      5.534315
  C      -0.806839     -5.597480      5.830263
  C      -0.208324     -5.173960      7.006677
  C      -0.980679     -4.468406      7.928443
  F      -0.396975     -4.025037      9.068914
  C      -2.313665     -4.199490      7.705925
  C      -2.934637     -4.626683      6.516080
  C      -4.338465     -4.345971      6.288471
  O      -4.816373     -4.287530      5.076233
  C      -5.304172     -4.191090      7.340933
  F      -6.472275     -3.632068      6.880379
  S      -5.273184     -4.764278      8.889123
  H      -3.563282     -2.853301     -0.928680
  H      -3.452600     -0.481046     -1.558889
  H      -2.452147      0.583361      2.473023
  H      -7.560527     -7.193474      4.113111
  H      -9.596977     -6.512970      5.379120
  H      -8.723750     -2.390638      4.578331
  H      -0.189769     -6.116150      5.099695
  H       0.846539     -5.363423      7.205465
  H      -2.877630     -3.638839      8.447347
  N      -5.201900     -7.676421      5.458765
  N      -5.668276     -7.132787      6.440779
  H      -6.635436     -6.707835      6.471291
  H      -5.140703     -6.967193      7.340075
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.949989042470
  N      -3.151888     -3.885059      1.481947
  C      -2.939044     -4.791224      0.349814
  C      -2.570473     -6.143113      0.896003
  N      -3.572651     -6.517476      1.916358
  C      -4.829594     -6.967676      1.280049
  C      -5.915770     -6.903818      2.321358
  N      -5.798968     -5.603857      2.973282
  Mo     -4.008654     -4.609401      3.240468
  N      -2.700736     -5.732726      4.310513
  C      -2.065206     -6.934273      3.761708
  C      -3.048546     -7.569705      2.817489
  H      -1.826222     -7.642197      4.569117
  H      -1.114654     -6.686479      3.255787
  H      -3.881402     -7.970673      3.406371
  H      -2.595985     -8.382130      2.224379
  H      -6.900290     -7.007946      1.839034
  H      -5.821595     -7.716738      3.064121
  H      -5.066729     -6.281383      0.457691
  H      -4.702227     -7.981960      0.865873
  H      -2.122601     -4.419308     -0.287994
  H      -3.840104     -4.854330     -0.286686
  H      -1.586586     -6.086833      1.377143
  H      -2.529314     -6.912501      0.106343
  C      -3.051228     -2.544400      1.161861
  C      -3.268829     -2.116073     -0.174409
  C      -3.209596     -0.783857     -0.539873
  C      -2.905963      0.167733      0.437591
  F      -2.882814      1.477091      0.084287
  C      -2.652870     -0.185468      1.741382
  C      -2.706392     -1.540693      2.134178
  C      -2.415263     -1.934175      3.486827
  O      -2.878554     -3.051794      3.953001
  C      -1.586481     -1.178599      4.409883
  F      -1.639117     -1.722602      5.665198
  S      -0.617856      0.123553      4.174760
  C      -6.957150     -5.184716      3.631082
  C      -7.811104     -6.139478      4.224255
  C      -8.937765     -5.763216      4.946387
  C      -9.231065     -4.405872      5.058870
  F     -10.309611     -4.026965      5.787854
  C      -8.456781     -3.435432      4.453272
  C      -7.317070     -3.804707      3.718741
  C      -6.501557     -2.803928      3.035442
  O      -5.271728     -3.048988      2.742471
  C      -7.009598     -1.525200      2.572288
  F      -5.986384     -0.698947      2.193256
  S      -8.552245     -1.007724      2.359082
  C      -2.169542     -5.324111      5.535853
  C      -0.816046     -5.602372      5.836694
  C      -0.221800     -5.179499      7.015285
  C      -0.996567     -4.474435      7.935352
  F      -0.415988     -4.032115      9.078084
  C      -2.328722     -4.205882      7.708912
  C      -2.945257     -4.631310      6.515697
  C      -4.348328     -4.347280      6.283915
  O      -4.819030     -4.272791      5.070876
  C      -5.319289     -4.196567      7.332899
  F      -6.475338     -3.614695      6.875259
  S      -5.314166     -4.827018      8.859763
  H      -3.550668     -2.840419     -0.934944
  H      -3.424085     -0.468225     -1.561155
  H      -2.427493      0.584264      2.475157
  H      -7.541021     -7.192945      4.167139
  H      -9.582806     -6.502859      5.421610
  H      -8.729775     -2.388599      4.558348
  H      -0.195381     -6.120361      5.108982
  H       0.832065     -5.370508      7.217723
  H      -2.895584     -3.645146      8.447852
  N      -5.176779     -7.763102      5.492264
  N      -5.638280     -7.152518      6.436181
  H      -6.587913     -6.690065      6.428371
  H      -5.107701     -6.923130      7.319367
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.944628097463
  N      -3.148024     -3.881557      1.483327
  C      -2.930843     -4.786711      0.352246
  C      -2.563569     -6.134543      0.899333
  N      -3.565393     -6.511384      1.920921
  C      -4.823915     -6.963716      1.287075
  C      -5.910696     -6.898224      2.325879
  N      -5.803103     -5.596007      2.974978
  Mo     -4.010120     -4.603484      3.243632
  N      -2.691892     -5.727970      4.308006
  C      -2.054814     -6.926663      3.760405
  C      -3.037649     -7.563290      2.818991
  H      -1.813308     -7.634291      4.567517
  H      -1.105921     -6.677934      3.252020
  H      -3.869161     -7.967845      3.407926
  H      -2.583541     -8.373563      2.224035
  H      -6.895022     -7.007414      1.844656
  H      -5.812221     -7.708367      3.072181
  H      -5.060664     -6.280345      0.462284
  H      -4.696114     -7.979784      0.877250
  H      -2.114771     -4.413313     -0.285155
  H      -3.830815     -4.854530     -0.285302
  H      -1.580778     -6.074423      1.382461
  H      -2.519529     -6.904794      0.110612
  C      -3.049024     -2.541069      1.162594
  C      -3.273081     -2.117738     -0.175073
  C      -3.219694     -0.787619     -0.546277
  C      -2.916904      0.168788      0.426810
  F      -2.902060      1.477125      0.069193
  C      -2.657113     -0.178052      1.730859
  C      -2.701486     -1.532303      2.130146
  C      -2.405370     -1.927637      3.483583
  O      -2.868520     -3.042816      3.950289
  C      -1.566954     -1.183352      4.410993
  F      -1.592976     -1.768455      5.648022
  S      -0.547441      0.079794      4.181070
  C      -6.962375     -5.181345      3.632049
  C      -7.813479     -6.139431      4.225353
  C      -8.942475     -5.767773      4.945981
  C      -9.241421     -4.411749      5.057325
  F     -10.323072     -4.038523      5.785330
  C      -8.469979     -3.438959      4.453402
  C      -7.326911     -3.801893      3.719932
  C      -6.512544     -2.797285      3.042194
  O      -5.283855     -3.037230      2.745342
  C      -7.019201     -1.513989      2.581998
  F      -5.992848     -0.704761      2.178266
  S      -8.558112     -1.001660      2.340088
  C      -2.158261     -5.309555      5.529196
  C      -0.800628     -5.578928      5.828395
  C      -0.205445     -5.151268      7.006052
  C      -0.981836     -4.447330      7.925757
  F      -0.402705     -4.001783      9.067513
  C      -2.315153     -4.181280      7.699304
  C      -2.930643     -4.610858      6.508347
  C      -4.333115     -4.325207      6.280656
  O      -4.815639     -4.258323      5.074096
  C      -5.277059     -4.145614      7.352138
  F      -6.421991     -3.513317      6.935265
  S      -5.195175     -4.675587      8.915215
  H      -3.556684     -2.846345     -0.930917
  H      -3.439818     -0.477218     -1.567981
  H      -2.434262      0.596357      2.459142
  H      -7.539501     -7.191941      4.168565
  H      -9.584222     -6.510205      5.421239
  H      -8.746190     -2.393206      4.560286
  H      -0.181242     -6.096720      5.098423
  H       0.849555     -5.337611      7.207364
  H      -2.883750     -3.621418      8.438989
  N      -5.131456     -7.770830      5.499598
  N      -5.702593     -7.229882      6.425733
  H      -6.590947     -6.670531      6.295507
  H      -5.594232     -7.510260      7.440706
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.945355896979
  N      -3.157442     -3.886726      1.487346
  C      -2.928941     -4.788743      0.357138
  C      -2.553432     -6.136403      0.908075
  N      -3.558806     -6.517583      1.923167
  C      -4.813353     -6.963706      1.277200
  C      -5.910154     -6.892792      2.304024
  N      -5.812008     -5.590618      2.954689
  Mo     -4.015128     -4.610444      3.249858
  N      -2.695450     -5.737771      4.311766
  C      -2.061853     -6.940128      3.770450
  C      -3.040414     -7.571948      2.821832
  H      -1.831197     -7.648367      4.580325
  H      -1.107111     -6.700004      3.269071
  H      -3.877085     -7.975481      3.404098
  H      -2.583690     -8.381827      2.228107
  H      -6.889160     -7.003162      1.812180
  H      -5.818612     -7.700804      3.054053
  H      -5.037920     -6.280155      0.449308
  H      -4.687628     -7.980832      0.869221
  H      -2.111514     -4.409767     -0.275198
  H      -3.824014     -4.862963     -0.286515
  H      -1.573416     -6.070111      1.396159
  H      -2.500453     -6.906482      0.119653
  C      -3.060545     -2.545532      1.170125
  C      -3.291079     -2.121487     -0.166725
  C      -3.243785     -0.791527     -0.537524
  C      -2.941574      0.165553      0.435124
  F      -2.934568      1.474150      0.078442
  C      -2.674794     -0.180968      1.737771
  C      -2.710248     -1.535779      2.137028
  C      -2.405308     -1.933421      3.489507
  O      -2.862614     -3.049602      3.956992
  C      -1.559013     -1.193376      4.415588
  F      -1.567973     -1.798088      5.643455
  S      -0.521335      0.053828      4.183823
  C      -6.974271     -5.180916      3.606880
  C      -7.832830     -6.143524      4.183528
  C      -8.963350     -5.777000      4.904068
  C      -9.257946     -4.421486      5.031744
  F     -10.341613     -4.054628      5.760459
  C      -8.480590     -3.444523      4.443395
  C      -7.335430     -3.801418      3.709707
  C      -6.515108     -2.791275      3.048757
  O      -5.286670     -3.028513      2.751936
  C      -7.015483     -1.498692      2.601456
  F      -5.983212     -0.701898      2.189479
  S      -8.548973     -0.984251      2.335629
  C      -2.160751     -5.316154      5.532661
  C      -0.802192     -5.587028      5.831579
  C      -0.205474     -5.162697      7.010239
  C      -0.980305     -4.457992      7.930720
  F      -0.401070     -4.015920      9.073279
  C      -2.312918     -4.187025      7.703568
  C      -2.928585     -4.614145      6.512756
  C      -4.328613     -4.324835      6.284568
  O      -4.814357     -4.266905      5.079627
  C      -5.262243     -4.129201      7.363178
  F      -6.404629     -3.485025      6.953751
  S      -5.143521     -4.590813      8.944871
  H      -3.575656     -2.851005     -0.921444
  H      -3.469549     -0.481635     -1.558190
  H      -2.453185      0.594590      2.464594
  H      -7.562960     -7.195953      4.113774
  H      -9.609892     -6.523108      5.366931
  H      -8.752917     -2.399187      4.562909
  H      -0.185523     -6.105926      5.099613
  H       0.849208     -5.351469      7.211243
  H      -2.880345     -3.627264      8.444924
  N      -5.205325     -7.729455      5.443812
  N      -5.677219     -7.193998      6.429167
  H      -6.639634     -6.753115      6.423703
  H      -5.337005     -7.320500      7.424853
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.944911604579
  N      -3.162892     -3.890022      1.488784
  C      -2.927435     -4.789823      0.360056
  C      -2.547396     -6.136044      0.915139
  N      -3.555424     -6.518249      1.926241
  C      -4.807052     -6.960367      1.272103
  C      -5.910288     -6.885495      2.290203
  N      -5.817477     -5.583574      2.940385
  Mo     -4.017979     -4.612259      3.253652
  N      -2.698296     -5.741513      4.314664
  C      -2.067763     -6.946543      3.778650
  C      -3.043917     -7.574290      2.825730
  H      -1.844946     -7.654965      4.590642
  H      -1.108933     -6.713172      3.282009
  H      -3.884364     -7.976253      3.403597
  H      -2.586013     -8.384440      2.233121
  H      -6.885616     -6.996773      1.791202
  H      -5.823887     -7.691580      3.043269
  H      -5.022831     -6.277168      0.441689
  H      -4.683031     -7.978500      0.866020
  H      -2.109030     -4.408063     -0.269328
  H      -3.819199     -4.868406     -0.287630
  H      -1.569306     -6.065846      1.406633
  H      -2.488863     -6.906822      0.127737
  C      -3.066901     -2.548467      1.173203
  C      -3.301457     -2.124920     -0.163460
  C      -3.257908     -0.795403     -0.535073
  C      -2.956131      0.162867      0.436533
  F      -2.954085      1.471322      0.079408
  C      -2.685044     -0.182365      1.738578
  C      -2.714803     -1.537161      2.139016
  C      -2.404506     -1.934805      3.491501
  O      -2.858155     -3.051049      3.960576
  C      -1.553206     -1.196600      4.416138
  F      -1.551508     -1.813064      5.638216
  S      -0.503159      0.039238      4.181806
  C      -6.981574     -5.176015      3.588910
  C      -7.845784     -6.140857      4.154476
  C      -8.977227     -5.776981      4.874658
  C      -9.268216     -4.421751      5.012978
  F     -10.353149     -4.058434      5.741905
  C      -8.486297     -3.442686      4.435042
  C      -7.339800     -3.796274      3.701459
  C      -6.515000     -2.783009      3.051821
  O      -5.286885     -3.019090      2.755155
  C      -7.010468     -1.484013      2.613149
  F      -5.973820     -0.696387      2.195477
  S      -8.539770     -0.967327      2.331095
  C      -2.162903     -5.317278      5.535257
  C      -0.803925     -5.589719      5.834361
  C      -0.206106     -5.167219      7.013506
  C      -0.979626     -4.460989      7.933941
  F      -0.400257     -4.020846      9.076843
  C      -2.311571     -4.186108      7.705955
  C      -2.927425     -4.611985      6.515426
  C      -4.325568     -4.319447      6.286362
  O      -4.813069     -4.268010      5.082383
  C      -5.252333     -4.111473      7.369211
  F      -6.392134     -3.458998      6.963130
  S      -5.109441     -4.525446      8.961666
  H      -3.586670     -2.855606     -0.916892
  H      -3.487172     -0.486675     -1.555338
  H      -2.464375      0.594570      2.463803
  H      -7.579279     -7.193304      4.076311
  H      -9.627426     -6.525001      5.329257
  H      -8.755470     -2.397557      4.562822
  H      -0.189281     -6.110163      5.101472
  H       0.848222     -5.358093      7.214570
  H      -2.878008     -3.625625      8.447990
  N      -5.257537     -7.697914      5.408221
  N      -5.674197     -7.230831      6.450384
  H      -6.680289     -6.925541      6.578052
  H      -5.159123     -7.234298      7.377513
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.945450913998
  N      -3.159885     -3.887993      1.487743
  C      -2.931237     -4.789475      0.357624
  C      -2.551623     -6.136563      0.909930
  N      -3.556475     -6.518978      1.924739
  C      -4.810022     -6.964787      1.276601
  C      -5.909075     -6.891902      2.300340
  N      -5.814637     -5.588418      2.948779
  Mo     -4.015736     -4.612521      3.251980
  N      -2.696725     -5.739597      4.312663
  C      -2.062819     -6.942473      3.773425
  C      -3.039472     -7.573740      2.823176
  H      -1.834525     -7.650503      4.584162
  H      -1.106726     -6.703565      3.274090
  H      -3.877129     -7.977520      3.403706
  H      -2.581528     -8.383153      2.229663
  H      -6.886632     -7.004698      1.806124
  H      -5.818272     -7.697793      3.052774
  H      -5.031870     -6.282526      0.446938
  H      -4.684516     -7.982683      0.870410
  H      -2.114945     -4.409474     -0.275625
  H      -3.826369     -4.866033     -0.285717
  H      -1.571705     -6.067931      1.397938
  H      -2.497028     -6.907074      0.122007
  C      -3.063347     -2.546599      1.171271
  C      -3.296594     -2.122321     -0.165188
  C      -3.250418     -0.792445     -0.536114
  C      -2.946997      0.164711      0.436017
  F      -2.941593      1.473382      0.079523
  C      -2.677384     -0.181802      1.738122
  C      -2.710918     -1.536647      2.137447
  C      -2.403580     -1.935056      3.489799
  O      -2.860286     -3.050427      3.957991
  C      -1.554683     -1.196055      4.415386
  F      -1.560651     -1.804661      5.641280
  S      -0.510152      0.044954      4.182119
  C      -6.977829     -5.180108      3.598903
  C      -7.840212     -6.144043      4.168610
  C      -8.971722     -5.779118      4.887945
  C      -9.264194     -4.423639      5.022128
  F     -10.348959     -4.059082      5.750455
  C      -8.483690     -3.445341      4.440888
  C      -7.337329     -3.800218      3.707679
  C      -6.514530     -2.788430      3.053450
  O      -5.286637     -3.025614      2.755781
  C      -7.011866     -1.491371      2.612845
  F      -5.977030     -0.698262      2.201001
  S      -8.543050     -0.973452      2.342390
  C      -2.162346     -5.317527      5.534183
  C      -0.803678     -5.588630      5.833060
  C      -0.206387     -5.164633      7.011654
  C      -0.980717     -4.459575      7.932144
  F      -0.401450     -4.017914      9.074714
  C      -2.313265     -4.187629      7.704885
  C      -2.929053     -4.614470      6.514297
  C      -4.328197     -4.322676      6.284657
  O      -4.812751     -4.266162      5.079709
  C      -5.260111     -4.119508      7.364002
  F      -6.400407     -3.472080      6.953489
  S      -5.135506     -4.561887      8.950639
  H      -3.582476     -2.852042     -0.919264
  H      -3.478244     -0.482685     -1.556390
  H      -2.455012      0.593993      2.464321
  H      -7.572636     -7.196614      4.094008
  H      -9.620630     -6.526447      5.345508
  H      -8.754154     -2.400132      4.565459
  H      -0.187805     -6.108060      5.100759
  H       0.848234     -5.354033      7.212476
  H      -2.880441     -3.627728      8.446481
  N      -5.226550     -7.720410      5.428931
  N      -5.674067     -7.198582      6.434417
  H      -6.659433     -6.814968      6.481644
  H      -5.252071     -7.265510      7.404359
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.946350751789
  N      -3.158085     -3.887228      1.486354
  C      -2.934171     -4.789197      0.355773
  C      -2.554637     -6.135934      0.907388
  N      -3.557694     -6.517554      1.924527
  C      -4.811946     -6.965422      1.279256
  C      -5.908804     -6.893284      2.305157
  N      -5.813491     -5.588926      2.951383
  Mo     -4.014438     -4.611494      3.251005
  N      -2.697026     -5.737591      4.311806
  C      -2.061390     -6.939297      3.771475
  C      -3.038190     -7.571808      2.822471
  H      -1.830781     -7.647186      4.581637
  H      -1.106428     -6.697819      3.271192
  H      -3.874666     -7.976264      3.404128
  H      -2.580296     -8.380917      2.228527
  H      -6.887312     -7.007437      1.813172
  H      -5.815909     -7.698415      3.057972
  H      -5.036321     -6.284101      0.449459
  H      -4.685835     -7.983455      0.873601
  H      -2.119412     -4.410604     -0.280339
  H      -3.831451     -4.864871     -0.284724
  H      -1.573651     -6.068099      1.393337
  H      -2.502425     -6.906758      0.119619
  C      -3.060931     -2.545845      1.169392
  C      -3.293642     -2.121454     -0.167058
  C      -3.245897     -0.791542     -0.538089
  C      -2.941413      0.165319      0.433929
  F      -2.934158      1.473983      0.077336
  C      -2.672496     -0.181449      1.736167
  C      -2.708062     -1.536142      2.135450
  C      -2.402660     -1.934215      3.488218
  O      -2.861313     -3.048510      3.956539
  C      -1.555012     -1.194304      4.414136
  F      -1.565474     -1.798256      5.642213
  S      -0.511789      0.047876      4.180583
  C      -6.976306     -5.179928      3.601704
  C      -7.838864     -6.143287      4.172263
  C      -8.970561     -5.777698      4.890715
  C      -9.263019     -4.421986      5.023796
  F     -10.347874     -4.056847      5.751574
  C      -8.482284     -3.444140      4.442222
  C      -7.335760     -3.799694      3.709458
  C      -6.513174     -2.788639      3.054183
  O      -5.285555     -3.026785      2.755977
  C      -7.010460     -1.491560      2.613840
  F      -5.975791     -0.696767      2.204989
  S      -8.541945     -0.972040      2.347955
  C      -2.163609     -5.316904      5.534271
  C      -0.805423     -5.588085      5.833615
  C      -0.208543     -5.163478      7.012027
  C      -0.983178     -4.458602      7.932267
  F      -0.404181     -4.016502      9.074882
  C      -2.315831     -4.187470      7.704888
  C      -2.931257     -4.614399      6.514009
  C      -4.330454     -4.321674      6.283007
  O      -4.812358     -4.262280      5.077335
  C      -5.265242     -4.118723      7.360079
  F      -6.404215     -3.471865      6.946299
  S      -5.150338     -4.572246      8.944432
  H      -3.580093     -2.850867     -0.921204
  H      -3.473007     -0.481573     -1.558469
  H      -2.449152      0.594020      2.462552
  H      -7.571487     -7.196043      4.098727
  H      -9.619519     -6.524640      5.348835
  H      -8.752762     -2.398832      4.565993
  H      -0.189050     -6.107553      5.101943
  H       0.846038     -5.352786      7.213098
  H      -2.883429     -3.627671      8.446092
  N      -5.215943     -7.733812      5.436905
  N      -5.678911     -7.219168      6.437767
  H      -6.662382     -6.831143      6.477609
  H      -5.248632     -7.267089      7.404708
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.947378795970
  N      -3.157367     -3.886685      1.485115
  C      -2.937136     -4.788528      0.353838
  C      -2.557428     -6.135812      0.904696
  N      -3.559231     -6.516657      1.923223
  C      -4.813702     -6.965551      1.279436
  C      -5.908854     -6.893823      2.307158
  N      -5.811838     -5.589094      2.952391
  Mo     -4.013722     -4.610649      3.249538
  N      -2.697633     -5.736574      4.311683
  C      -2.061547     -6.937928      3.770377
  C      -3.038642     -7.570708      2.821344
  H      -1.830214     -7.645865      4.580249
  H      -1.107046     -6.695301      3.269798
  H      -3.874712     -7.975470      3.403412
  H      -2.580915     -8.379638      2.227113
  H      -6.888274     -7.008037      1.817034
  H      -5.814698     -7.698738      3.060043
  H      -5.039640     -6.284612      0.449725
  H      -4.687266     -7.983645      0.874070
  H      -2.123519     -4.410704     -0.284164
  H      -3.836098     -4.863067     -0.284442
  H      -1.575628     -6.068923      1.389129
  H      -2.507100     -6.906541      0.116729
  C      -3.059601     -2.545125      1.168376
  C      -3.292722     -2.119788     -0.167570
  C      -3.243549     -0.789586     -0.537854
  C      -2.937167      0.166296      0.434505
  F      -2.928040      1.475165      0.078662
  C      -2.668269     -0.181558      1.736478
  C      -2.705809     -1.536344      2.134860
  C      -2.401838     -1.934136      3.487636
  O      -2.862276     -3.048094      3.955848
  C      -1.555187     -1.193170      4.412928
  F      -1.569104     -1.791838      5.643591
  S      -0.514936      0.051373      4.177825
  C      -6.974392     -5.179295      3.603204
  C      -7.835582     -6.141930      4.176515
  C      -8.967326     -5.775660      4.894813
  C      -9.260676     -4.419930      5.025024
  F     -10.345478     -4.053777      5.752353
  C      -8.480696     -3.442723      4.441073
  C      -7.334417     -3.799191      3.708460
  C      -6.512365     -2.788979      3.050854
  O      -5.284639     -3.027960      2.752911
  C      -7.009875     -1.492960      2.608951
  F      -5.975688     -0.698298      2.198265
  S      -8.541878     -0.974441      2.343127
  C      -2.165209     -5.317301      5.534952
  C      -0.807885     -5.589358      5.835117
  C      -0.212105     -5.165336      7.013936
  C      -0.987764     -4.462245      7.934647
  F      -0.409720     -4.021528      9.078374
  C      -2.320487     -4.192076      7.707099
  C      -2.934602     -4.616985      6.514685
  C      -4.333798     -4.324848      6.282262
  O      -4.813271     -4.261833      5.075353
  C      -5.272686     -4.127503      7.356174
  F      -6.411680     -3.482957      6.939502
  S      -5.165305     -4.590664      8.938274
  H      -3.580380     -2.848351     -0.922050
  H      -3.470680     -0.478725     -1.557942
  H      -2.443404      0.593117      2.463440
  H      -7.567881     -7.194797      4.104867
  H      -9.615411     -6.522149      5.354905
  H      -8.751722     -2.397320      4.562848
  H      -0.190933     -6.108524      5.104026
  H       0.842330     -5.354623      7.215607
  H      -2.889146     -3.634204      8.448777
  N      -5.215757     -7.737782      5.442144
  N      -5.675946     -7.224084      6.444677
  H      -6.665307     -6.854002      6.503063
  H      -5.199283     -7.208376      7.390267
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.949892014964
  N      -3.150906     -3.882641      1.481029
  C      -2.950175     -4.786023      0.346023
  C      -2.572534     -6.136413      0.890355
  N      -3.567016     -6.514687      1.917171
  C      -4.824652     -6.971424      1.285962
  C      -5.908634     -6.903512      2.327069
  N      -5.803453     -5.596163      2.967208
  Mo     -4.010445     -4.606839      3.242283
  N      -2.699057     -5.731191      4.309260
  C      -2.056580     -6.927359      3.759860
  C      -3.035487     -7.565786      2.814672
  H      -1.814916     -7.635559      4.566298
  H      -1.107440     -6.673666      3.254509
  H      -3.866216     -7.974513      3.401608
  H      -2.577951     -8.373107      2.218462
  H      -6.893876     -7.019148      1.849279
  H      -5.805165     -7.707837      3.079122
  H      -5.063574     -6.292529      0.458049
  H      -4.695607     -7.989180      0.880762
  H      -2.141978     -4.413137     -0.301643
  H      -3.858012     -4.853330     -0.280432
  H      -1.586207     -6.075324      1.366193
  H      -2.532999     -6.906025      0.100817
  C      -3.049825     -2.540967      1.163962
  C      -3.280562     -2.111865     -0.170620
  C      -3.223784     -0.780475     -0.537593
  C      -2.911776      0.171394      0.436929
  F      -2.893433      1.480982      0.083994
  C      -2.646795     -0.181044      1.738550
  C      -2.694526     -1.536260      2.132839
  C      -2.400897     -1.933517      3.485985
  O      -2.870774     -3.045723      3.951923
  C      -1.560659     -1.189246      4.411386
  F      -1.592921     -1.765528      5.652310
  S      -0.531802      0.064645      4.172325
  C      -6.963189     -5.182652      3.623065
  C      -7.813818     -6.141246      4.216158
  C      -8.943553     -5.770810      4.936276
  C      -9.243463     -4.414970      5.048210
  F     -10.325893     -4.043090      5.775744
  C      -8.471370     -3.441517      4.446324
  C      -7.327740     -3.803172      3.712670
  C      -6.511125     -2.797973      3.038802
  O      -5.283025     -3.040056      2.741082
  C      -7.013602     -1.510199      2.585510
  F      -5.984627     -0.709287      2.172385
  S      -8.550304     -0.998001      2.329952
  C      -2.170610     -5.318265      5.535420
  C      -0.816162     -5.590667      5.838331
  C      -0.225478     -5.166833      7.018241
  C      -1.005979     -4.471806      7.940928
  F      -0.431712     -4.034626      9.088365
  C      -2.339507     -4.208443      7.713096
  C      -2.948024     -4.627032      6.514782
  C      -4.348311     -4.338901      6.277770
  O      -4.818419     -4.258597      5.067201
  C      -5.304635     -4.168267      7.338745
  F      -6.445150     -3.537155      6.910272
  S      -5.237017     -4.698934      8.901816
  H      -3.571435     -2.836618     -0.927407
  H      -3.448071     -0.465754     -1.557074
  H      -2.417342      0.589942      2.468841
  H      -7.540767     -7.193999      4.158051
  H      -9.584470     -6.514118      5.411305
  H      -8.746974     -2.395865      4.555379
  H      -0.195419     -6.107357      5.109917
  H       0.828856     -5.353809      7.221992
  H      -2.913213     -3.658848      8.456299
  N      -5.176916     -7.783189      5.484834
  N      -5.664253     -7.195749      6.431602
  H      -6.619961     -6.744633      6.414035
  H      -5.188444     -7.081461      7.368514
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.950305239421
  N      -3.150328     -3.881373      1.479836
  C      -2.955525     -4.785544      0.343953
  C      -2.577582     -6.137238      0.886530
  N      -3.569698     -6.514193      1.915556
  C      -4.828098     -6.973053      1.287624
  C      -5.909019     -6.905782      2.332399
  N      -5.801302     -5.597797      2.971224
  Mo     -4.009679     -4.605289      3.240506
  N      -2.699499     -5.729528      4.309629
  C      -2.055586     -6.924212      3.757627
  C      -3.035432     -7.564071      2.813652
  H      -1.811117     -7.632412      4.563175
  H      -1.108090     -6.667675      3.250612
  H      -3.864799     -7.973635      3.402067
  H      -2.578172     -8.371237      2.217137
  H      -6.895878     -7.021574      1.858030
  H      -5.803109     -7.710063      3.084182
  H      -5.070533     -6.294810      0.460156
  H      -4.698306     -7.990802      0.882730
  H      -2.148915     -4.414070     -0.306470
  H      -3.865985     -4.850819     -0.278916
  H      -1.589807     -6.077758      1.359529
  H      -2.541326     -6.906512      0.096550
  C      -3.047732     -2.539873      1.162804
  C      -3.277883     -2.109359     -0.171234
  C      -3.218155     -0.777622     -0.537010
  C      -2.903506      0.172662      0.438225
  F      -2.881705      1.482503      0.086291
  C      -2.639619     -0.181433      1.739600
  C      -2.691140     -1.536829      2.132650
  C      -2.400357     -1.933709      3.485886
  O      -2.873221     -3.045456      3.951573
  C      -1.561471     -1.188844      4.410887
  F      -1.601843     -1.755744      5.655928
  S      -0.537835      0.069313      4.170742
  C      -6.960626     -5.182546      3.627706
  C      -7.808903     -6.139271      4.226355
  C      -8.939321     -5.766933      4.944941
  C      -9.241543     -4.411153      5.049429
  F     -10.324698     -4.036681      5.774469
  C      -8.470851     -3.439447      4.442324
  C      -7.326742     -3.803407      3.710945
  C      -6.510757     -2.800144      3.032634
  O      -5.282361     -3.043537      2.736264
  C      -7.014211     -1.515160      2.574834
  F      -5.986440     -0.709726      2.166930
  S      -8.552272     -1.003063      2.325789
  C      -2.171474     -5.318109      5.536006
  C      -0.817281     -5.589588      5.838470
  C      -0.227515     -5.165902      7.018529
  C      -1.009213     -4.473385      7.942122
  F      -0.435381     -4.036546      9.090099
  C      -2.343124     -4.212352      7.714978
  C      -2.951028     -4.629869      6.515596
  C      -4.351764     -4.343553      6.277964
  O      -4.819633     -4.258370      5.066133
  C      -5.313946     -4.183158      7.334468
  F      -6.456650     -3.559858      6.901307
  S      -5.261076     -4.740267      8.888959
  H      -3.570404     -2.832680     -0.928708
  H      -3.441763     -0.461435     -1.556153
  H      -2.408256      0.588244      2.470900
  H      -7.534522     -7.192119      4.173316
  H      -9.578840     -6.508848      5.424012
  H      -8.748139     -2.393630      4.545817
  H      -0.195477     -6.104675      5.110070
  H       0.827086     -5.351382      7.222085
  H      -2.917791     -3.664860      8.458700
  N      -5.175060     -7.791208      5.493607
  N      -5.646849     -7.183077      6.432811
  H      -6.597965     -6.722205      6.415500
  H      -5.174716     -7.063214      7.370472
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.950530045150
  N      -3.150218     -3.881834      1.479410
  C      -2.959475     -4.785103      0.342704
  C      -2.581338     -6.137257      0.884286
  N      -3.571856     -6.513655      1.914891
  C      -4.830566     -6.974124      1.288920
  C      -5.909817     -6.907495      2.335609
  N      -5.801373     -5.599026      2.973105
  Mo     -4.009893     -4.604839      3.240188
  N      -2.700323     -5.729242      4.310536
  C      -2.055258     -6.922331      3.756418
  C      -3.035542     -7.562847      2.813138
  H      -1.808668     -7.630941      4.560962
  H      -1.108920     -6.663698      3.248275
  H      -3.863956     -7.973440      3.402246
  H      -2.578132     -8.369569      2.216175
  H      -6.897443     -7.024041      1.863039
  H      -5.802304     -7.711494      3.087486
  H      -5.075056     -6.296444      0.461573
  H      -4.700142     -7.991907      0.884359
  H      -2.154046     -4.414358     -0.309593
  H      -3.871645     -4.849043     -0.277807
  H      -1.592674     -6.078778      1.355536
  H      -2.547100     -6.906196      0.093925
  C      -3.046551     -2.540265      1.163231
  C      -3.276498     -2.108525     -0.170406
  C      -3.215058     -0.776592     -0.535271
  C      -2.898831      0.172628      0.440483
  F      -2.875219      1.482673      0.089337
  C      -2.635457     -0.182625      1.741608
  C      -2.688934     -1.538221      2.133823
  C      -2.400064     -1.934991      3.487264
  O      -2.875137     -3.046071      3.952672
  C      -1.561481     -1.190498      4.412426
  F      -1.607157     -1.752630      5.659413
  S      -0.537968      0.067712      4.171821
  C      -6.960712     -5.182801      3.629287
  C      -7.808186     -6.138445      4.230529
  C      -8.939478     -5.764993      4.947369
  C      -9.242970     -4.409228      5.047511
  F     -10.327048     -4.033315      5.770365
  C      -8.472574     -3.438549      4.438123
  C      -7.327696     -3.803778      3.708768
  C      -6.511314     -2.801693      3.028936
  O      -5.282806     -3.046071      2.733823
  C      -7.014461     -1.517757      2.568654
  F      -5.986685     -0.710577      2.164081
  S      -8.552716     -1.005354      2.320981
  C      -2.172559     -5.318674      5.536970
  C      -0.818345     -5.589275      5.839148
  C      -0.229171     -5.165707      7.019359
  C      -1.011604     -4.474761      7.943526
  F      -0.438090     -4.038126      9.091826
  C      -2.345735     -4.215057      7.716699
  C      -2.953206     -4.631983      6.516709
  C      -4.354063     -4.346266      6.278651
  O      -4.820801     -4.257927      5.066421
  C      -5.319054     -4.190923      7.333243
  F      -6.462117     -3.569723      6.898544
  S      -5.272886     -4.760882      8.883311
  H      -3.570152     -2.830856     -0.928360
  H      -3.438449     -0.459402     -1.554133
  H      -2.403169      0.586234      2.473536
  H      -7.533023     -7.191331      4.180417
  H      -9.578518     -6.506062      5.428363
  H      -8.750771     -2.392647      4.538455
  H      -0.195954     -6.103272      5.110575
  H       0.825634     -5.350114      7.222765
  H      -2.921008     -3.668896      8.460800
  N      -5.178082     -7.798439      5.495212
  N      -5.636628     -7.182195      6.435918
  H      -6.587066     -6.719408      6.429607
  H      -5.126195     -7.013629      7.345566
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7580.206614215102
  N      -3.148424     -3.879979      1.478444
  C      -2.964558     -4.784021      0.340594
  C      -2.586732     -6.137081      0.879759
  N      -3.574243     -6.513118      1.913630
  C      -4.834191     -6.977064      1.292583
  C      -5.910060     -6.911286      2.343137
  N      -5.800918     -5.601263      2.977739
  Mo     -4.009572     -4.603531      3.238500
  N      -2.700223     -5.727426      4.309875
  C      -2.052393     -6.917691      3.752351
  C      -3.033153     -7.560811      2.811264
  H      -1.801000     -7.626538      4.555205
  H      -1.108596     -6.654488      3.241777
  H      -3.859163     -7.973618      3.402177
  H      -2.575255     -8.366577      2.213407
  H      -6.899269     -7.029715      1.874422
  H      -5.798999     -7.714431      3.095293
  H      -5.083139     -6.300898      0.465281
  H      -4.702572     -7.995044      0.888949
  H      -2.161278     -4.414893     -0.315292
  H      -3.879821     -4.846138     -0.275560
  H      -1.596417     -6.080022      1.347692
  H      -2.556154     -6.905672      0.088947
  C      -3.043324     -2.538561      1.162357
  C      -3.272659     -2.105657     -0.170956
  C      -3.208401     -0.773571     -0.535066
  C      -2.889849      0.174389      0.441144
  F      -2.863046      1.484601      0.090697
  C      -2.627492     -0.182170      1.742126
  C      -2.684389     -1.537867      2.133478
  C      -2.398870     -1.935216      3.487139
  O      -2.877759     -3.045034      3.951716
  C      -1.561234     -1.191694      4.413614
  F      -1.615390     -1.747892      5.662791
  S      -0.536907      0.066102      4.173831
  C      -6.959637     -5.183820      3.634504
  C      -7.804814     -6.137954      4.241160
  C      -8.936350     -5.762999      4.956824
  C      -9.241837     -4.407231      5.050906
  F     -10.326110     -4.029526      5.772416
  C      -8.473068     -3.437963      4.437065
  C      -7.328104     -3.804786      3.708692
  C      -6.512572     -2.804513      3.025090
  O      -5.284215     -3.050076      2.730287
  C      -7.015995     -1.522073      2.561574
  F      -5.988632     -0.712893      2.160062
  S      -8.554687     -1.009323      2.317080
  C      -2.173298     -5.317969      5.536584
  C      -0.819120     -5.586986      5.838894
  C      -0.230984     -5.162416      7.019042
  C      -1.014682     -4.473148      7.943355
  F      -0.441880     -4.035767      9.091854
  C      -2.349244     -4.215953      7.716691
  C      -2.955883     -4.633141      6.516161
  C      -4.357134     -4.348011      6.277314
  O      -4.822127     -4.254856      5.064812
  C      -5.325022     -4.196781      7.330014
  F      -6.467594     -3.576698      6.893735
  S      -5.287261     -4.783017      8.874419
  H      -3.567869     -2.826865     -0.929343
  H      -3.431082     -0.455299     -1.553738
  H      -2.393583      0.585644      2.474723
  H      -7.527988     -7.190740      4.195830
  H      -9.573577     -6.502873      5.442009
  H      -8.752705     -2.392045      4.533223
  H      -0.195703     -6.099889      5.110572
  H       0.824107     -5.345035      7.222535
  H      -2.925662     -3.671188      8.460788
  N      -5.164167     -7.814289      5.505772
  N      -5.629348     -7.178617      6.430374
  H      -6.560894     -6.680296      6.392896
  H      -5.157584     -7.043682      7.366118
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.948639113278
  N      -3.143447     -3.874316      1.478735
  C      -2.985452     -4.780051      0.337124
  C      -2.607524     -6.135183      0.867133
  N      -3.583506     -6.510279      1.913058
  C      -4.847209     -6.986817      1.309867
  C      -5.910801     -6.923528      2.373296
  N      -5.800599     -5.608173      2.996619
  Mo     -4.008685     -4.599227      3.236544
  N      -2.698012     -5.718937      4.307830
  C      -2.040908     -6.899398      3.738838
  C      -3.024361     -7.552647      2.807631
  H      -1.771064     -7.607701      4.536119
  H      -1.107397     -6.620118      3.217836
  H      -3.841108     -7.973021      3.405962
  H      -2.565193     -8.355001      2.206243
  H      -6.905082     -7.049649      1.917707
  H      -5.787295     -7.723000      3.127081
  H      -5.111451     -6.316871      0.482091
  H      -4.711331     -8.005849      0.910439
  H      -2.191165     -4.416200     -0.332676
  H      -3.912107     -4.836493     -0.262384
  H      -1.611208     -6.082431      1.322640
  H      -2.590113     -6.902483      0.074813
  C      -3.032628     -2.533746      1.162408
  C      -3.261540     -2.097096     -0.169675
  C      -3.183942     -0.765224     -0.532868
  C      -2.852249      0.178236      0.443157
  F      -2.810302      1.488468      0.093641
  C      -2.592332     -0.182392      1.743503
  C      -2.664762     -1.537752      2.133351
  C      -2.391420     -1.936760      3.488093
  O      -2.885460     -3.040701      3.950501
  C      -1.556908     -1.196628      4.419422
  F      -1.648329     -1.725953      5.677521
  S      -0.531940      0.061625      4.183500
  C      -6.959968     -5.185730      3.650458
  C      -7.805202     -6.134366      4.266239
  C      -8.941891     -5.753648      4.970327
  C      -9.251420     -4.397613      5.045610
  F     -10.341576     -4.013560      5.754398
  C      -8.481391     -3.433536      4.425064
  C      -7.331580     -3.806072      3.707324
  C      -6.516597     -2.812050      3.014896
  O      -5.289184     -3.062759      2.722365
  C      -7.018916     -1.533452      2.540130
  F      -5.991088     -0.714408      2.161379
  S      -8.557812     -1.014913      2.309827
  C      -2.168830     -5.307712      5.530804
  C      -0.811970     -5.567250      5.829188
  C      -0.223948     -5.136777      7.007264
  C      -1.009591     -4.450226      7.931717
  F      -0.436342     -4.005850      9.077717
  C      -2.346074     -4.201886      7.707985
  C      -2.954233     -4.625902      6.510079
  C      -4.358418     -4.346866      6.275199
  O      -4.821926     -4.241532      5.063488
  C      -5.331220     -4.203463      7.325613
  F      -6.478105     -3.600364      6.881680
  S      -5.316381     -4.837403      8.852298
  H      -3.565172     -2.814375     -0.928330
  H      -3.404633     -0.443746     -1.550914
  H      -2.349031      0.581734      2.477120
  H      -7.526399     -7.187594      4.235430
  H      -9.578584     -6.489324      5.462337
  H      -8.764964     -2.387428      4.506588
  H      -0.186133     -6.075828      5.099773
  H       0.832975     -5.311459      7.208190
  H      -2.924395     -3.659612      8.451970
  N      -5.110904     -7.871788      5.544501
  N      -5.608010     -7.201333      6.429516
  H      -6.466161     -6.597320      6.303210
  H      -5.379854     -7.306247      7.457797
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.950351831194
  N      -3.145763     -3.875850      1.479218
  C      -2.977782     -4.781495      0.338973
  C      -2.599618     -6.136306      0.872138
  N      -3.580087     -6.511892      1.913162
  C      -4.842309     -6.983343      1.302719
  C      -5.910882     -6.919190      2.360962
  N      -5.801098     -5.605993      2.988932
  Mo     -4.009396     -4.601398      3.237053
  N      -2.699296     -5.722942      4.308390
  C      -2.045795     -6.907240      3.743955
  C      -3.028181     -7.556446      2.808891
  H      -1.783197     -7.615844      4.543403
  H      -1.108166     -6.634269      3.227077
  H      -3.848644     -7.973800      3.404277
  H      -2.569533     -8.360173      2.208914
  H      -6.903150     -7.042149      1.900064
  H      -5.792415     -7.720268      3.113980
  H      -5.100449     -6.310772      0.475206
  H      -4.708077     -8.001891      0.901458
  H      -2.179929     -4.415593     -0.325384
  H      -3.900080     -4.840045     -0.266985
  H      -1.605560     -6.081940      1.332369
  H      -2.577113     -6.903964      0.080243
  C      -3.036975     -2.535061      1.162923
  C      -3.265796     -2.099635     -0.169602
  C      -3.193081     -0.767614     -0.532898
  C      -2.866483      0.177386      0.443435
  F      -2.830157      1.487686      0.093817
  C      -2.605875     -0.181979      1.743997
  C      -2.672525     -1.537573      2.134089
  C      -2.394741     -1.936486      3.488284
  O      -2.883040     -3.042910      3.951123
  C      -1.559065     -1.195461      4.418115
  F      -1.636052     -1.735895      5.672661
  S      -0.534164      0.062577      4.181330
  C      -6.960377     -5.185430      3.643612
  C      -7.805988     -6.136220      4.255320
  C      -8.940896     -5.757671      4.963530
  C      -9.248677     -4.401672      5.046237
  F     -10.336789     -4.020015      5.759585
  C      -8.478779     -3.435583      4.428717
  C      -7.330638     -3.805969      3.707201
  C      -6.515229     -2.809516      3.018433
  O      -5.287376     -3.058271      2.725303
  C      -7.017882     -1.529498      2.547785
  F      -5.990136     -0.714432      2.159935
  S      -8.556667     -1.013430      2.311058
  C      -2.170880     -5.312389      5.532705
  C      -0.815040     -5.575745      5.832652
  C      -0.226966     -5.147738      7.011613
  C      -1.011765     -4.460015      7.936007
  F      -0.438664     -4.018502      9.083019
  C      -2.347441     -4.207987      7.711042
  C      -2.955016     -4.629270      6.512104
  C      -4.358087     -4.348057      6.275890
  O      -4.822317     -4.247523      5.063973
  C      -5.328908     -4.201740      7.327333
  F      -6.474149     -3.591832      6.886664
  S      -5.304869     -4.816976      8.861185
  H      -3.566167     -2.818268     -0.928321
  H      -3.414342     -0.447153     -1.551158
  H      -2.366216      0.583385      2.477433
  H      -7.528065     -7.189326      4.218707
  H      -9.578145     -6.494959      5.452471
  H      -8.760768     -2.389511      4.515916
  H      -0.190142     -6.086007      5.103644
  H       0.829217     -5.325667      7.213578
  H      -2.924975     -3.664717      8.455085
  N      -5.134157     -7.850058      5.529180
  N      -5.617324     -7.193521      6.430074
  H      -6.509259     -6.633082      6.342782
  H      -5.263400     -7.174822      7.426755
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.950082832063
  N      -3.144846     -3.877130      1.480771
  C      -2.985926     -4.781018      0.338397
  C      -2.609367     -6.136399      0.867776
  N      -3.586744     -6.512048      1.912437
  C      -4.849777     -6.987396      1.307257
  C      -5.914313     -6.925077      2.369400
  N      -5.803720     -5.610783      2.993971
  Mo     -4.011452     -4.603184      3.237600
  N      -2.702619     -5.724160      4.309543
  C      -2.046004     -6.904500      3.739799
  C      -3.029157     -7.555840      2.806567
  H      -1.777664     -7.613926      4.536589
  H      -1.111704     -6.625478      3.220083
  H      -3.846836     -7.976375      3.403510
  H      -2.569868     -8.357746      2.204669
  H      -6.908106     -7.050228      1.912479
  H      -5.792195     -7.725370      3.122547
  H      -5.112630     -6.316434      0.479867
  H      -4.714001     -8.006080      0.906908
  H      -2.190823     -4.416671     -0.330163
  H      -3.911892     -4.836594     -0.262262
  H      -1.613556     -6.084549      1.324498
  H      -2.591449     -6.902992      0.074774
  C      -3.033372     -2.536146      1.166261
  C      -3.261233     -2.097992     -0.165514
  C      -3.183126     -0.765753     -0.527231
  C      -2.851949      0.176580      0.450040
  F      -2.809505      1.487185      0.101956
  C      -2.593036     -0.185463      1.750189
  C      -2.666012     -1.541206      2.138631
  C      -2.393698     -1.941455      3.493279
  O      -2.888336     -3.045691      3.954351
  C      -1.559721     -1.202350      4.425907
  F      -1.652110     -1.732965      5.683408
  S      -0.534161      0.055794      4.191955
  C      -6.963539     -5.188508      3.647066
  C      -7.809716     -6.137342      4.261209
  C      -8.946854     -5.756793      4.964694
  C      -9.255871     -4.400706      5.040993
  F     -10.346464     -4.016843      5.749239
  C      -8.484861     -3.436397      4.422033
  C      -7.334575     -3.808782      3.704973
  C      -6.518395     -2.814537      3.014310
  O      -5.290802     -3.065481      2.722828
  C      -7.019558     -1.535141      2.540348
  F      -5.990873     -0.716228      2.163654
  S      -8.557914     -1.015415      2.309235
  C      -2.174550     -5.314541      5.533604
  C      -0.818167     -5.575142      5.833112
  C      -0.231113     -5.146165      7.012217
  C      -1.017389     -4.460150      7.936534
  F      -0.445109     -4.017199      9.083572
  C      -2.353528     -4.210899      7.711689
  C      -2.960654     -4.633396      6.512716
  C      -4.364308     -4.353198      6.276263
  O      -4.826239     -4.246730      5.063949
  C      -5.338288     -4.210060      7.325535
  F      -6.484562     -3.606488      6.880542
  S      -5.325571     -4.844828      8.851914
  H      -3.564471     -2.814407     -0.925149
  H      -3.403033     -0.443146     -1.545094
  H      -2.350131      0.577880      2.484755
  H      -7.531372     -7.190660      4.229754
  H      -9.584256     -6.492678      5.455482
  H      -8.767983     -2.390223      4.504335
  H      -0.191895     -6.083343      5.103813
  H       0.825513     -5.321593      7.214053
  H      -2.932332     -3.669007      8.455586
  N      -5.121883     -7.874262      5.541231
  N      -5.615707     -7.217057      6.440459
  H      -6.492183     -6.634313      6.342982
  H      -5.102213     -6.993734      7.338655
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.950734632060
  N      -3.147796     -3.879090      1.478564
  C      -2.970010     -4.782850      0.339555
  C      -2.592299     -6.136384      0.876405
  N      -3.577390     -6.512403      1.912860
  C      -4.837909     -6.979268      1.295376
  C      -5.911269     -6.914301      2.348290
  N      -5.801780     -5.603312      2.980193
  Mo     -4.010019     -4.603792      3.237880
  N      -2.701029     -5.726806      4.309834
  C      -2.051144     -6.914581      3.749245
  C      -3.032394     -7.559326      2.809673
  H      -1.795930     -7.623687      4.550652
  H      -1.109539     -6.647549      3.236594
  H      -3.856528     -7.974219      3.401729
  H      -2.573967     -8.363946      2.210689
  H      -6.901473     -7.034459      1.882179
  H      -5.797760     -7.716644      3.100870
  H      -5.089896     -6.304569      0.467766
  H      -4.705184     -7.997551      0.892894
  H      -2.168762     -4.414758     -0.319432
  H      -3.887904     -4.843566     -0.272838
  H      -1.600649     -6.080489      1.341652
  H      -2.564722     -6.904463      0.085007
  C      -3.040887     -2.537735      1.163192
  C      -3.270229     -2.103196     -0.169567
  C      -3.202247     -0.771007     -0.532847
  C      -2.879837      0.175218      0.443725
  F      -2.848771      1.485628      0.094146
  C      -2.617997     -0.183051      1.744342
  C      -2.679271     -1.538831      2.134771
  C      -2.396883     -1.937227      3.488592
  O      -2.880023     -3.045608      3.952282
  C      -1.559874     -1.195216      4.416661
  F      -1.624008     -1.745062      5.668060
  S      -0.534782      0.062358      4.178567
  C      -6.960892     -5.184549      3.635852
  C      -7.806407     -6.137239      4.244426
  C      -8.939448     -5.760776      4.956914
  C      -9.245767     -4.404923      5.046476
  F     -10.331718     -4.025545      5.764534
  C      -8.476248     -3.436986      4.431449
  C      -7.329887     -3.805327      3.706053
  C      -6.513924     -2.806646      3.020930
  O      -5.285854     -3.053781      2.727005
  C      -7.016300     -1.524561      2.555093
  F      -5.988164     -0.712765      2.161180
  S      -8.554650     -1.009020      2.314702
  C      -2.173979     -5.317254      5.535978
  C      -0.819202     -5.584001      5.837523
  C      -0.231351     -5.158299      7.017426
  C      -1.015852     -4.469920      7.941658
  F      -0.443246     -4.030931      9.089759
  C      -2.350857     -4.214856      7.715473
  C      -2.957671     -4.633547      6.515389
  C      -4.359411     -4.349502      6.276703
  O      -4.823218     -4.253105      5.063849
  C      -5.329314     -4.200583      7.327991
  F      -6.473728     -3.586919      6.888455
  S      -5.298952     -4.799636      8.867921
  H      -3.567947     -2.823012     -0.928275
  H      -3.424505     -0.451375     -1.551178
  H      -2.381311      0.583466      2.477465
  H      -7.529390     -7.190218      4.202849
  H      -9.576694     -6.499658      5.443541
  H      -8.756612     -2.390939      4.524137
  H      -0.195063     -6.095607      5.108857
  H       0.824173     -5.338901      7.220482
  H      -2.927896     -3.670713      8.459435
  N      -5.159381     -7.825002      5.514232
  N      -5.628235     -7.197373      6.444784
  H      -6.563579     -6.705149      6.422465
  H      -5.109113     -7.000060      7.344244
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.950952217173
  N      -3.144896     -3.876927      1.479024
  C      -2.982833     -4.780841      0.337275
  C      -2.605367     -6.135683      0.868151
  N      -3.583522     -6.511745      1.911852
  C      -4.846437     -6.986461      1.305415
  C      -5.912391     -6.922976      2.366464
  N      -5.802733     -5.608471      2.991724
  Mo     -4.010643     -4.602256      3.237093
  N      -2.700942     -5.723101      4.308718
  C      -2.044755     -6.904398      3.740507
  C      -3.027118     -7.555488      2.806493
  H      -1.778032     -7.613353      4.538264
  H      -1.109584     -6.626723      3.221681
  H      -3.845468     -7.975712      3.402750
  H      -2.567440     -8.357538      2.205070
  H      -6.905737     -7.047998      1.908524
  H      -5.790970     -7.723077      3.119984
  H      -5.108004     -6.315667      0.477505
  H      -4.710932     -8.005393      0.905586
  H      -2.187043     -4.415713     -0.330024
  H      -3.907651     -4.837840     -0.265021
  H      -1.610173     -6.082563      1.326093
  H      -2.585675     -6.902625      0.075499
  C      -3.034302     -2.535885      1.164195
  C      -3.263252     -2.098515     -0.167655
  C      -3.186753     -0.766348     -0.529921
  C      -2.855984      0.176669      0.446849
  F      -2.815164      1.487198      0.098272
  C      -2.595774     -0.184578      1.746966
  C      -2.667091     -1.540228      2.136068
  C      -2.392498     -1.940018      3.490486
  O      -2.885533     -3.044604      3.952473
  C      -1.557410     -1.200499      4.421833
  F      -1.645567     -1.733335      5.678778
  S      -0.531625      0.057200      4.186479
  C      -6.962240     -5.186908      3.645820
  C      -7.807425     -6.136363      4.260218
  C      -8.943637     -5.756630      4.965757
  C      -9.252736     -4.400707      5.043838
  F     -10.342293     -4.017676      5.754232
  C      -8.482681     -3.435771      4.424685
  C      -7.333358     -3.807348      3.705665
  C      -6.517776     -2.812296      3.015390
  O      -5.290375     -3.062615      2.722647
  C      -7.019310     -1.532193      2.543347
  F      -5.990775     -0.713883      2.164882
  S      -8.557703     -1.012398      2.312966
  C      -2.173024     -5.312960      5.532981
  C      -0.816625     -5.573568      5.832239
  C      -0.229220     -5.144464      7.011113
  C      -1.015404     -4.458469      7.935535
  F      -0.442897     -4.015336      9.082367
  C      -2.351673     -4.209330      7.711087
  C      -2.959131     -4.631938      6.512329
  C      -4.362703     -4.351516      6.275644
  O      -4.825056     -4.246612      5.063032
  C      -5.336222     -4.208354      7.325020
  F      -6.483493     -3.606052      6.880185
  S      -5.321207     -4.838767      8.853195
  H      -3.566296     -2.815589     -0.926774
  H      -3.407671     -0.444350     -1.547770
  H      -2.353056      0.579374      2.480947
  H      -7.529063     -7.189573      4.227641
  H      -9.580214     -6.493122      5.456742
  H      -8.765593     -2.389653      4.508559
  H      -0.190717     -6.081996      5.102799
  H       0.827471     -5.319805      7.212699
  H      -2.930195     -3.667162      8.455047
  N      -5.124373     -7.862235      5.537441
  N      -5.615299     -7.199531      6.434805
  H      -6.502122     -6.630954      6.346165
  H      -5.188359     -7.094710      7.397414
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.950996674075
  N      -3.146925     -3.876886      1.481917
  C      -2.989338     -4.779126      0.338670
  C      -2.609552     -6.134611      0.866817
  N      -3.585560     -6.511164      1.911287
  C      -4.848289     -6.987598      1.305924
  C      -5.912985     -6.922919      2.368166
  N      -5.803369     -5.607669      2.992625
  Mo     -4.014439     -4.601247      3.238355
  N      -2.703972     -5.722473      4.309878
  C      -2.045303     -6.901510      3.740044
  C      -3.026822     -7.553940      2.805820
  H      -1.776592     -7.610185      4.537375
  H      -1.111409     -6.621007      3.220663
  H      -3.844342     -7.976281      3.401930
  H      -2.565655     -8.354569      2.203699
  H      -6.907164     -7.048812      1.912319
  H      -5.789585     -7.722197      3.122343
  H      -5.110711     -6.318451      0.476867
  H      -4.712260     -8.007280      0.908231
  H      -2.195978     -4.413421     -0.331074
  H      -3.916625     -4.835502     -0.259903
  H      -1.613480     -6.081691      1.322968
  H      -2.591178     -6.900266      0.072925
  C      -3.034276     -2.535686      1.168107
  C      -3.265845     -2.096307     -0.162632
  C      -3.184304     -0.764289     -0.524340
  C      -2.845410      0.176447      0.451935
  F      -2.798160      1.486909      0.103894
  C      -2.583906     -0.186686      1.751195
  C      -2.661959     -1.542021      2.139944
  C      -2.389886     -1.942341      3.494222
  O      -2.888675     -3.045164      3.956016
  C      -1.553652     -1.204351      4.425212
  F      -1.639903     -1.738197      5.681964
  S      -0.518131      0.044707      4.186095
  C      -6.964325     -5.185314      3.645606
  C      -7.808223     -6.133633      4.262485
  C      -8.946030     -5.753458      4.966042
  C      -9.256699     -4.398171      5.040248
  F     -10.347798     -4.014094      5.747895
  C      -8.486942     -3.434087      4.418899
  C      -7.337031     -3.806412      3.701540
  C      -6.522611     -2.811879      3.008479
  O      -5.295700     -3.062757      2.715762
  C      -7.024292     -1.532716      2.533493
  F      -5.995772     -0.718710      2.145625
  S      -8.562541     -1.017923      2.291843
  C      -2.175725     -5.311185      5.533234
  C      -0.818428     -5.570199      5.830666
  C      -0.230417     -5.141214      7.009227
  C      -1.016739     -4.455846      7.933948
  F      -0.443338     -4.010648      9.079590
  C      -2.353581     -4.208453      7.711212
  C      -2.962876     -4.633340      6.514003
  C      -4.367741     -4.358010      6.278252
  O      -4.829300     -4.249737      5.064498
  C      -5.346108     -4.228912      7.324254
  F      -6.497050     -3.634759      6.877081
  S      -5.331889     -4.860152      8.852775
  H      -3.574262     -2.811561     -0.921289
  H      -3.406611     -0.440717     -1.541368
  H      -2.335165      0.575808      2.484932
  H      -7.530659     -7.186965      4.231941
  H      -9.581591     -6.489749      5.458594
  H      -8.771275     -2.388053      4.499194
  H      -0.192687     -6.076635      5.099636
  H       0.826901     -5.314244      7.209430
  H      -2.931068     -3.665348      8.454964
  N      -5.136954     -7.866044      5.539912
  N      -5.599804     -7.208810      6.449476
  H      -6.497201     -6.653361      6.384695
  H      -5.104586     -7.023878      7.367107
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.950987110426
  N      -3.148810     -3.875683      1.483214
  C      -2.989322     -4.777268      0.339612
  C      -2.606368     -6.133212      0.867442
  N      -3.582632     -6.510562      1.910091
  C      -4.844524     -6.985917      1.301762
  C      -5.911076     -6.918791      2.361959
  N      -5.802618     -5.603461      2.987062
  Mo     -4.017211     -4.599632      3.237957
  N      -2.705149     -5.721859      4.309494
  C      -2.046497     -6.901681      3.742235
  C      -3.026160     -7.553336      2.805496
  H      -1.780623     -7.609816      4.541036
  H      -1.110950     -6.623150      3.225041
  H      -3.845305     -7.975813      3.399478
  H      -2.563518     -8.353571      2.203999
  H      -6.904793     -7.044703      1.905065
  H      -5.788121     -7.717232      3.117329
  H      -5.104098     -6.317485      0.471161
  H      -4.709229     -8.006377      0.905822
  H      -2.196595     -4.409636     -0.329637
  H      -3.916622     -4.835133     -0.258865
  H      -1.610689     -6.078877      1.324384
  H      -2.586061     -6.898195      0.072940
  C      -3.036220     -2.534323      1.169345
  C      -3.272053     -2.094651     -0.160628
  C      -3.190216     -0.762834     -0.522606
  C      -2.846477      0.177495      0.452584
  F      -2.798179      1.487799      0.104282
  C      -2.581698     -0.185774      1.751092
  C      -2.660987     -1.540867      2.140450
  C      -2.387426     -1.941622      3.494083
  O      -2.888204     -3.044156      3.956333
  C      -1.547712     -1.205472      4.423336
  F      -1.625020     -1.746053      5.678047
  S      -0.502578      0.034747      4.180288
  C      -6.964100     -5.181964      3.640567
  C      -7.804629     -6.130739      4.259916
  C      -8.941330     -5.751854      4.966872
  C      -9.253292     -4.397365      5.041838
  F     -10.342828     -4.014135      5.752662
  C      -8.486135     -3.432680      4.417662
  C      -7.338153     -3.804033      3.697028
  C      -6.525902     -2.808424      3.001982
  O      -5.299395     -3.058032      2.707452
  C      -7.028982     -1.529139      2.527639
  F      -6.001117     -0.722173      2.123218
  S      -8.567287     -1.021347      2.272782
  C      -2.177918     -5.309607      5.533482
  C      -0.821089     -5.570801      5.831577
  C      -0.232937     -5.143337      7.010449
  C      -1.019239     -4.458213      7.935403
  F      -0.445826     -4.014062      9.081354
  C      -2.356001     -4.209875      7.712854
  C      -2.965415     -4.633466      6.515408
  C      -4.370555     -4.361511      6.279085
  O      -4.832156     -4.253658      5.064045
  C      -5.350685     -4.243924      7.323724
  F      -6.504305     -3.650468      6.879619
  S      -5.321344     -4.846759      8.863841
  H      -3.584252     -2.809609     -0.918069
  H      -3.415892     -0.439058     -1.538849
  H      -2.329493      0.576761      2.483744
  H      -7.527814     -7.183959      4.227284
  H      -9.574449     -6.489127      5.461157
  H      -8.771229     -2.386834      4.498300
  H      -0.196327     -6.077568      5.100110
  H       0.824213     -5.317095      7.210826
  H      -2.932413     -3.665532      8.456546
  N      -5.159561     -7.848851      5.535355
  N      -5.593398     -7.209859      6.464416
  H      -6.520748     -6.701700      6.444773
  H      -5.076030     -7.009853      7.366602
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.951153699900
  N      -3.148433     -3.873094      1.484325
  C      -2.995362     -4.775331      0.339138
  C      -2.611079     -6.133047      0.863526
  N      -3.584225     -6.511748      1.908798
  C      -4.846847     -6.990213      1.304444
  C      -5.910781     -6.923471      2.367714
  N      -5.803019     -5.606434      2.989898
  Mo     -4.018053     -4.600485      3.236879
  N      -2.705092     -5.721678      4.308578
  C      -2.043985     -6.899113      3.738606
  C      -3.023544     -7.553355      2.803274
  H      -1.773949     -7.607142      4.536115
  H      -1.110727     -6.616656      3.219419
  H      -3.840685     -7.978308      3.398271
  H      -2.559839     -8.352277      2.200862
  H      -6.905578     -7.051829      1.913897
  H      -5.784394     -7.720618      3.123873
  H      -5.110049     -6.323504      0.473537
  H      -4.710366     -8.010987      0.909747
  H      -2.205397     -4.408038     -0.333549
  H      -3.925741     -4.832103     -0.254701
  H      -1.613846     -6.079376      1.317161
  H      -2.593667     -6.897035      0.068033
  C      -3.034594     -2.531943      1.170834
  C      -3.271757     -2.090366     -0.158281
  C      -3.186694     -0.758413     -0.519115
  C      -2.838288      0.179923      0.456394
  F      -2.786203      1.490424      0.109256
  C      -2.572912     -0.185414      1.754204
  C      -2.656147     -1.540666      2.142216
  C      -2.385108     -1.943656      3.495351
  O      -2.890547     -3.044913      3.955892
  C      -1.544761     -1.210498      4.426335
  F      -1.629500     -1.747573      5.681980
  S      -0.495983      0.027005      4.185010
  C      -6.964596     -5.184190      3.642932
  C      -7.803702     -6.131741      4.265866
  C      -8.941149     -5.751853      4.971216
  C      -9.254801     -4.397573      5.041377
  F     -10.345088     -4.013101      5.750355
  C      -8.488533     -3.434019      4.414185
  C      -7.340019     -3.806449      3.695016
  C      -6.528543     -2.812280      2.997000
  O      -5.302371     -3.062785      2.702502
  C      -7.031752     -1.533856      2.520086
  F      -6.003914     -0.726054      2.117443
  S      -8.570124     -1.026169      2.265886
  C      -2.178122     -5.309135      5.532236
  C      -0.821018     -5.568727      5.830243
  C      -0.233416     -5.140267      7.008946
  C      -1.020688     -4.456402      7.933969
  F      -0.447803     -4.011341      9.079908
  C      -2.357850     -4.210155      7.711682
  C      -2.966831     -4.634329      6.514180
  C      -4.372599     -4.364448      6.278101
  O      -4.833617     -4.253329      5.062933
  C      -5.354108     -4.251658      7.322006
  F      -6.509654     -3.662769      6.877136
  S      -5.324932     -4.857307      8.861283
  H      -3.587297     -2.803697     -0.915862
  H      -3.413110     -0.432999     -1.534670
  H      -2.317404      0.575592      2.487359
  H      -7.526268     -7.184962      4.236436
  H      -9.573065     -6.488308      5.468229
  H      -8.774970     -2.388245      4.491183
  H      -0.195674     -6.074584      5.098718
  H       0.824017     -5.312374      7.209233
  H      -2.934956     -3.666594      8.455369
  N      -5.151883     -7.855921      5.548283
  N      -5.587646     -7.192972      6.463732
  H      -6.497974     -6.656438      6.417564
  H      -5.093144     -7.013583      7.383353
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.949314935266
  N      -3.145297     -3.868214      1.483730
  C      -3.006268     -4.770992      0.336069
  C      -2.619897     -6.130444      0.854897
  N      -3.586030     -6.510649      1.906782
  C      -4.850533     -6.996407      1.312167
  C      -5.908001     -6.930030      2.382568
  N      -5.801895     -5.609047      2.997229
  Mo     -4.017766     -4.597739      3.234377
  N      -2.702366     -5.716274      4.305963
  C      -2.035821     -6.888495      3.730763
  C      -3.015463     -7.548890      2.799537
  H      -1.756280     -7.595846      4.525627
  H      -1.107735     -6.597801      3.206861
  H      -3.827803     -7.978934      3.397453
  H      -2.549708     -8.345294      2.195395
  H      -6.905275     -7.064527      1.936077
  H      -5.773350     -7.723640      3.141035
  H      -5.122098     -6.334043      0.480340
  H      -4.711767     -8.018087      0.920668
  H      -2.222504     -4.405120     -0.344602
  H      -3.943258     -4.825763     -0.247585
  H      -1.619395     -6.077969      1.301455
  H      -2.608881     -6.893231      0.058220
  C      -3.029416     -2.527506      1.170010
  C      -3.269462     -2.083910     -0.157992
  C      -3.178843     -0.752179     -0.518346
  C      -2.821880      0.183818      0.456426
  F      -2.763290      1.494206      0.109659
  C      -2.555122     -0.183526      1.753369
  C      -2.645189     -1.538560      2.140825
  C      -2.379182     -1.943374      3.493920
  O      -2.893443     -3.041171      3.952816
  C      -1.537592     -1.214499      4.427236
  F      -1.636632     -1.743004      5.685240
  S      -0.480392      0.016027      4.187113
  C      -6.962908     -5.185376      3.650327
  C      -7.797885     -6.130390      4.282266
  C      -8.935999     -5.748539      4.985677
  C      -9.253612     -4.394803      5.045687
  F     -10.344519     -4.007954      5.752336
  C      -8.490437     -3.433608      4.410803
  C      -7.341584     -3.808063      3.693317
  C      -6.532504     -2.816783      2.988358
  O      -5.307220     -3.068683      2.692746
  C      -7.036836     -1.540225      2.506635
  F      -6.009645     -0.730368      2.106950
  S      -8.575688     -1.033211      2.255193
  C      -2.175923     -5.302874      5.529034
  C      -0.818345     -5.559201      5.826909
  C      -0.231649     -5.128049      7.004860
  C      -1.020643     -4.446503      7.930049
  F      -0.448631     -3.999385      9.075757
  C      -2.358665     -4.204610      7.708450
  C      -2.966743     -4.629978      6.510875
  C      -4.373651     -4.363350      6.275323
  O      -4.833997     -4.246137      5.060282
  C      -5.356745     -4.257929      7.318686
  F      -6.516048     -3.677650      6.872849
  S      -5.326687     -4.868327      8.856501
  H      -3.591256     -2.795157     -0.914902
  H      -3.407002     -0.425055     -1.532973
  H      -2.293749      0.575712      2.486372
  H      -7.518596     -7.183463      4.259475
  H      -9.564508     -6.483214      5.489577
  H      -8.779871     -2.388097      4.480403
  H      -0.192047     -6.063858      5.095570
  H       0.826354     -5.296928      7.204885
  H      -2.937132     -3.662561      8.452174
  N      -5.123408     -7.875045      5.573629
  N      -5.574911     -7.172780      6.456647
  H      -6.433772     -6.567218      6.336946
  H      -5.307460     -7.236174      7.480364
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.949481844235
  N      -3.141234     -3.861942      1.485403
  C      -3.026053     -4.764017      0.332886
  C      -2.638279     -6.127058      0.841002
  N      -3.594082     -6.510038      1.902582
  C      -4.860719     -7.006552      1.322239
  C      -5.907725     -6.942279      2.403308
  N      -5.803155     -5.616297      3.006495
  Mo     -4.020205     -4.597127      3.230587
  N      -2.703592     -5.712708      4.303145
  C      -2.028771     -6.875868      3.718020
  C      -3.008741     -7.544337      2.791722
  H      -1.734690     -7.583368      4.507534
  H      -1.108816     -6.571655      3.187481
  H      -3.813942     -7.982764      3.393214
  H      -2.539900     -8.336189      2.184031
  H      -6.908619     -7.085653      1.967903
  H      -5.760898     -7.730983      3.164658
  H      -5.144908     -6.350093      0.489715
  H      -4.718279     -8.029174      0.934608
  H      -2.252135     -4.400290     -0.360093
  H      -3.973525     -4.813871     -0.234224
  H      -1.632731     -6.078144      1.276558
  H      -2.638119     -6.886923      0.041604
  C      -3.020771     -2.521689      1.173169
  C      -3.263634     -2.072790     -0.152664
  C      -3.162441     -0.741088     -0.510366
  C      -2.791952      0.189408      0.464813
  F      -2.721263      1.499919      0.120414
  C      -2.524893     -0.183150      1.760173
  C      -2.627685     -1.538168      2.144832
  C      -2.372359     -1.947580      3.497770
  O      -2.902316     -3.039903      3.951760
  C      -1.530099     -1.227019      4.437055
  F      -1.654218     -1.742624      5.697799
  S      -0.458146     -0.008451      4.201668
  C      -6.963926     -5.189866      3.658210
  C      -7.793858     -6.130284      4.302973
  C      -8.934022     -5.744805      5.001411
  C      -9.257301     -4.391964      5.044845
  F     -10.350219     -4.000843      5.745861
  C      -8.497485     -3.435000      4.399048
  C      -7.347115     -3.813209      3.686141
  C      -6.540281     -2.826992      2.971333
  O      -5.316097     -3.081702      2.675835
  C      -7.045097     -1.553269      2.481159
  F      -6.018052     -0.740619      2.087587
  S      -8.584128     -1.047024      2.231152
  C      -2.178978     -5.299728      5.526235
  C      -0.821191     -5.552161      5.825245
  C      -0.237064     -5.118266      7.003106
  C      -1.029316     -4.440528      7.928195
  F      -0.459683     -3.991504      9.074550
  C      -2.368211     -4.204304      7.706264
  C      -2.973721     -4.630190      6.507509
  C      -4.381889     -4.367633      6.271077
  O      -4.839167     -4.238902      5.055811
  C      -5.369175     -4.274144      7.311979
  F      -6.532697     -3.705506      6.863192
  S      -5.341253     -4.894553      8.846536
  H      -3.595226     -2.779277     -0.909797
  H      -3.391910     -0.409618     -1.523303
  H      -2.254318      0.571947      2.494273
  H      -7.512218     -7.183205      4.290916
  H      -9.558342     -6.476206      5.515147
  H      -8.791330     -2.389906      4.456380
  H      -0.192834     -6.054638      5.094479
  H       0.821468     -5.282973      7.203818
  H      -2.949299     -3.664812      8.449753
  N      -5.087889     -7.912540      5.615105
  N      -5.562439     -7.170664      6.462624
  H      -6.374464     -6.513501      6.297718
  H      -5.324131     -7.238094      7.494169
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.950012182165
  N      -3.136847     -3.855016      1.489372
  C      -3.052345     -4.755841      0.330665
  C      -2.663199     -6.124098      0.824284
  N      -3.605995     -6.511046      1.897636
  C      -4.875051     -7.020914      1.335193
  C      -5.908838     -6.959243      2.429696
  N      -5.806555     -5.626998      3.018593
  Mo     -4.025320     -4.598161      3.226421
  N      -2.707653     -5.710685      4.300055
  C      -2.022218     -6.861873      3.702054
  C      -3.002181     -7.540535      2.781677
  H      -1.709663     -7.569472      4.484409
  H      -1.112924     -6.540200      3.163477
  H      -3.798275     -7.989804      3.387300
  H      -2.529355     -8.326345      2.169301
  H      -6.914054     -7.113655      2.008365
  H      -5.746690     -7.741784      3.194325
  H      -5.175163     -6.371851      0.502156
  H      -4.727809     -8.044553      0.952158
  H      -2.291216     -4.394487     -0.377554
  H      -4.012740     -4.798999     -0.215081
  H      -1.651445     -6.080029      1.245847
  H      -2.676905     -6.879793      0.021244
  C      -3.010128     -2.515304      1.179576
  C      -3.255894     -2.058814     -0.143284
  C      -3.140621     -0.727129     -0.496875
  C      -2.752981      0.195481      0.479385
  F      -2.666249      1.506121      0.138699
  C      -2.486233     -0.184531      1.772607
  C      -2.605898     -1.539504      2.152903
  C      -2.365054     -1.955512      3.505368
  O      -2.915456     -3.040736      3.951919
  C      -1.522430     -1.246338      4.453101
  F      -1.679008     -1.745389      5.716396
  S      -0.431498     -0.043389      4.225008
  C      -6.967182     -5.196857      3.668172
  C      -7.791138     -6.131060      4.328743
  C      -8.934167     -5.740951      5.020338
  C      -9.264423     -4.389531      5.042700
  F     -10.360172     -3.992987      5.736005
  C      -8.508413     -3.438184      4.383521
  C      -7.355864     -3.821164      3.676925
  C      -6.551475     -2.841425      2.950110
  O      -5.328622     -3.099891      2.655194
  C      -7.056526     -1.571233      2.449260
  F      -6.029518     -0.755054      2.063984
  S      -8.595643     -1.065814      2.200491
  C      -2.185665     -5.298609      5.523377
  C      -0.827733     -5.546226      5.824211
  C      -0.247304     -5.109235      7.002297
  C      -1.043972     -4.436585      7.927166
  F      -0.477740     -3.985479      9.074655
  C      -2.383856     -4.207451      7.704425
  C      -2.985754     -4.633624      6.503864
  C      -4.395511     -4.376170      6.265991
  O      -4.848445     -4.231946      5.050528
  C      -5.388545     -4.298504      7.303198
  F      -6.556897     -3.744365      6.850220
  S      -5.364074     -4.932669      8.833110
  H      -3.599874     -2.758564     -0.901135
  H      -3.371201     -0.389455     -1.507529
  H      -2.203973      0.564630      2.508596
  H      -7.506743     -7.183689      4.330312
  H      -9.553511     -6.467915      5.546202
  H      -8.807742     -2.393820      4.425236
  H      -0.196515     -6.045695      5.094240
  H       0.811803     -5.268708      7.204204
  H      -2.968470     -3.671392      8.447553
  N      -5.041847     -7.961985      5.669485
  N      -5.550425     -7.168107      6.460868
  H      -6.284264     -6.443765      6.226496
  H      -5.236459     -7.113046      7.473929
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.947074912758
  N      -3.140128     -3.859532      1.490232
  C      -3.046904     -4.759945      0.332754
  C      -2.657497     -6.127107      0.830075
  N      -3.603975     -6.513658      1.899593
  C      -4.872302     -7.019895      1.330905
  C      -5.911473     -6.957104      2.420239
  N      -5.811122     -5.626034      3.012352
  Mo     -4.028216     -4.601027      3.229074
  N      -2.711196     -5.715816      4.303172
  C      -2.027542     -6.869273      3.708864
  C      -3.005598     -7.544453      2.784988
  H      -1.720901     -7.577678      4.492862
  H      -1.114415     -6.552023      3.174082
  H      -3.804641     -7.992240      3.387767
  H      -2.532202     -8.330886      2.173774
  H      -6.914730     -7.110087      1.993631
  H      -5.753419     -7.740709      3.184761
  H      -5.167009     -6.369121      0.497379
  H      -4.726232     -8.043424      0.947048
  H      -2.281985     -4.397561     -0.370842
  H      -4.003658     -4.804725     -0.219194
  H      -1.647537     -6.081713      1.255796
  H      -2.666846     -6.883513      0.027590
  C      -3.014125     -2.519644      1.180828
  C      -3.258475     -2.064437     -0.142790
  C      -3.146755     -0.732618     -0.496614
  C      -2.764098      0.191665      0.480057
  F      -2.681774      1.502485      0.138968
  C      -2.497839     -0.186881      1.773796
  C      -2.612983     -1.542170      2.154791
  C      -2.369407     -1.957424      3.507548
  O      -2.915417     -3.044185      3.955280
  C      -1.525679     -1.247771      4.454283
  F      -1.674429     -1.753806      5.715865
  S      -0.434691     -0.045071      4.226047
  C      -6.971179     -5.197587      3.662976
  C      -7.795450     -6.133913      4.320304
  C      -8.936812     -5.745601      5.015524
  C      -9.265723     -4.393870      5.044372
  F     -10.359647     -3.999347      5.741847
  C      -8.509866     -3.440519      4.388073
  C      -7.358579     -3.821623      3.678361
  C      -6.552689     -2.839520      2.956419
  O      -5.329702     -3.096732      2.660687
  C      -7.056952     -1.566593      2.461147
  F      -6.029192     -0.750338      2.077990
  S      -8.595508     -1.058695      2.214439
  C      -2.190984     -5.305450      5.528685
  C      -0.834004     -5.555872      5.831099
  C      -0.253877     -5.121265      7.010203
  C      -1.050305     -4.448503      7.935262
  F      -0.484632     -4.000445      9.084145
  C      -2.389506     -4.216332      7.711175
  C      -2.990414     -4.639128      6.509042
  C      -4.398477     -4.376848      6.268918
  O      -4.851283     -4.236550      5.052852
  C      -5.389571     -4.292070      7.307035
  F      -6.558842     -3.739588      6.852841
  S      -5.362193     -4.914905      8.841077
  H      -3.599430     -2.765553     -0.900812
  H      -3.377070     -0.395970     -1.507696
  H      -2.219336      0.563701      2.509608
  H      -7.511405     -7.186499      4.317464
  H      -9.556472     -6.474134      5.538933
  H      -8.807588     -2.395920      4.435252
  H      -0.203269     -6.056399      5.101468
  H       0.804641     -5.283388      7.213175
  H      -2.973948     -3.680236      8.454650
  N      -5.067550     -7.949512      5.646620
  N      -5.554247     -7.179015      6.464959
  H      -6.282801     -6.453617      6.217219
  H      -5.032692     -6.891737      7.343063
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.947749935878
  N      -3.141313     -3.862901      1.487403
  C      -3.037623     -4.762448      0.332022
  C      -2.648937     -6.127122      0.834838
  N      -3.599885     -6.512026      1.900455
  C      -4.867245     -7.013830      1.325238
  C      -5.911304     -6.950229      2.409369
  N      -5.810920     -5.621307      3.005753
  Mo     -4.026867     -4.599950      3.230083
  N      -2.710495     -5.716161      4.304309
  C      -2.030221     -6.873230      3.714296
  C      -3.007816     -7.544411      2.787667
  H      -1.730268     -7.582062      4.500495
  H      -1.113093     -6.561939      3.182841
  H      -3.810084     -7.989051      3.388462
  H      -2.535237     -8.332502      2.177911
  H      -6.912776     -7.100222      1.977456
  H      -5.758367     -7.735641      3.173143
  H      -5.156088     -6.360685      0.491625
  H      -4.722845     -8.037100      0.940003
  H      -2.268277     -4.399251     -0.366310
  H      -3.989906     -4.809346     -0.227381
  H      -1.641163     -6.080239      1.265536
  H      -2.653511     -6.885037      0.033671
  C      -3.017194     -2.522651      1.177763
  C      -3.260469     -2.070048     -0.146950
  C      -3.153782     -0.738264     -0.502211
  C      -2.777285      0.188905      0.474045
  F      -2.700807      1.499671      0.131489
  C      -2.511040     -0.186813      1.768599
  C      -2.620099     -1.542119      2.151464
  C      -2.371996     -1.954490      3.504872
  O      -2.911239     -3.043279      3.955538
  C      -1.528022     -1.241189      4.448776
  F      -1.665682     -1.753399      5.709286
  S      -0.441237     -0.035267      4.217889
  C      -6.970666     -5.194382      3.657398
  C      -7.796196     -6.132947      4.310162
  C      -8.936131     -5.746427      5.008557
  C      -9.263051     -4.394288      5.044647
  F     -10.355475     -4.001823      5.745735
  C      -8.506595     -3.438880      4.392268
  C      -7.356403     -3.818143      3.679733
  C      -6.549383     -2.833666      2.962403
  O      -5.326033     -3.089387      2.666183
  C      -7.053350     -1.558852      2.471797
  F      -6.025305     -0.743499      2.087250
  S      -8.591661     -1.049965      2.225341
  C      -2.190504     -5.306503      5.530818
  C      -0.834040     -5.559389      5.833549
  C      -0.253207     -5.126565      7.013049
  C      -1.048513     -4.452581      7.938249
  F      -0.482316     -4.006385      9.087505
  C      -2.387170     -4.217395      7.713737
  C      -2.988427     -4.638546      6.511261
  C      -4.395280     -4.372714      6.270253
  O      -4.848894     -4.237685      5.053915
  C      -5.384310     -4.281297      7.309449
  F      -6.552685     -3.725614      6.855824
  S      -5.355103     -4.896486      8.846122
  H      -3.597234     -2.773544     -0.904672
  H      -3.383888     -0.403824     -1.514082
  H      -2.236984      0.566069      2.503612
  H      -7.512821     -7.185549      4.302570
  H      -9.556870     -6.476579      5.528477
  H      -8.802461     -2.394041      4.445151
  H      -0.204204     -6.061134      5.103916
  H       0.804902     -5.291119      7.216236
  H      -2.970722     -3.680456      8.457426
  N      -5.087353     -7.933226      5.621677
  N      -5.555959     -7.197575      6.475490
  H      -6.340878     -6.514618      6.285629
  H      -5.003488     -6.892308      7.327259
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.948903723430
  N      -3.144054     -3.871610      1.479597
  C      -3.012622     -4.768941      0.330260
  C      -2.626753     -6.126870      0.847884
  N      -3.589908     -6.506969      1.903046
  C      -4.854437     -6.996668      1.310513
  C      -5.911157     -6.930549      2.380608
  N      -5.810062     -5.607523      2.987883
  Mo     -4.022984     -4.596156      3.232553
  N      -2.708821     -5.716126      4.307449
  C      -2.038352     -6.883229      3.729021
  C      -3.015110     -7.543639      2.795128
  H      -1.756606     -7.592974      4.521114
  H      -1.110671     -6.588486      3.206444
  H      -3.826053     -7.979395      3.390688
  H      -2.545115     -8.336435      2.189362
  H      -6.907748     -7.072261      1.934625
  H      -5.772240     -7.720595      3.142455
  H      -5.127376     -6.337309      0.476733
  H      -4.714777     -8.019290      0.921671
  H      -2.231595     -4.403664     -0.353878
  H      -3.952629     -4.821486     -0.248916
  H      -1.624976     -6.076208      1.291912
  H      -2.618788     -6.888977      0.050552
  C      -3.025005     -2.530433      1.169087
  C      -3.265269     -2.085080     -0.158642
  C      -3.172211     -0.753560     -0.518055
  C      -2.812542      0.181440      0.456873
  F      -2.751900      1.491859      0.110089
  C      -2.546471     -0.186379      1.753699
  C      -2.639043     -1.541503      2.141882
  C      -2.378924     -1.945684      3.497109
  O      -2.899764     -3.039752      3.955675
  C      -1.534650     -1.222253      4.433376
  F      -1.642428     -1.750445      5.690630
  S      -0.459495     -0.007525      4.195282
  C      -6.968865     -5.184216      3.642117
  C      -7.797984     -6.128309      4.282861
  C      -8.933986     -5.746279      4.989651
  C      -9.255269     -4.393163      5.044808
  F     -10.343566     -4.005955      5.755470
  C      -8.497022     -3.432650      4.402722
  C      -7.349839     -3.807267      3.682712
  C      -6.539659     -2.816772      2.977526
  O      -5.315332     -3.068634      2.680147
  C      -7.042692     -1.537037      2.499148
  F      -6.013839     -0.724309      2.110612
  S      -8.580285     -1.025368      2.253302
  C      -2.189378     -5.308159      5.536551
  C      -0.834430     -5.567921      5.840352
  C      -0.251756     -5.139660      7.020849
  C      -1.043990     -4.461932      7.946129
  F      -0.476436     -4.020520      9.096312
  C      -2.381085     -4.218410      7.720276
  C      -2.983217     -4.635366      6.516944
  C      -4.386697     -4.359721      6.273240
  O      -4.842325     -4.239017      5.056212
  C      -5.370162     -4.249971      7.315069
  F      -6.535725     -3.685171      6.862730
  S      -5.336281     -4.844548      8.858633
  H      -3.590575     -2.795073     -0.915396
  H      -3.401640     -0.425280     -1.532118
  H      -2.284576      0.572756      2.486390
  H      -7.516608     -7.180910      4.262854
  H      -9.557764     -6.480406      5.500407
  H      -8.787685     -2.387260      4.470649
  H      -0.207081     -6.073334      5.110941
  H       0.805162     -5.310936      7.224788
  H      -2.962206     -3.678864      8.464313
  N      -5.138414     -7.885322      5.557808
  N      -5.561257     -7.256057      6.500446
  H      -6.475480     -6.723996      6.484614
  H      -4.943275     -6.917245      7.289559
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.949381411774
  N      -3.146485     -3.880112      1.471823
  C      -2.987371     -4.775580      0.329288
  C      -2.605246     -6.126633      0.861978
  N      -3.580810     -6.501448      1.906589
  C      -4.842376     -6.978926      1.297122
  C      -5.911425     -6.909528      2.353178
  N      -5.809404     -5.592247      2.970648
  Mo     -4.019442     -4.591176      3.234977
  N      -2.707629     -5.714912      4.310592
  C      -2.047581     -6.892329      3.744265
  C      -3.023601     -7.542165      2.803548
  H      -1.784188     -7.602399      4.542362
  H      -1.109689     -6.614762      3.230505
  H      -3.843152     -7.968546      3.394013
  H      -2.556529     -8.339991      2.202010
  H      -6.902974     -7.042892      1.893387
  H      -5.786652     -7.703818      3.113235
  H      -5.099323     -6.313729      0.463201
  H      -4.707670     -8.000996      0.904939
  H      -2.194838     -4.408362     -0.340430
  H      -3.914582     -4.833880     -0.269498
  H      -1.609710     -6.072236      1.319375
  H      -2.584875     -6.893180      0.068955
  C      -3.032530     -2.538147      1.159839
  C      -3.269494     -2.100571     -0.171073
  C      -3.190173     -0.769604     -0.535186
  C      -2.847761      0.173440      0.438020
  F      -2.803104      1.483158      0.086445
  C      -2.582125     -0.185929      1.737276
  C      -2.658064     -1.540497      2.131309
  C      -2.386077     -1.935862      3.488381
  O      -2.888189     -3.034925      3.954890
  C      -1.541800     -1.201961      4.416841
  F      -1.619218     -1.745422      5.670258
  S      -0.478539      0.021517      4.171204
  C      -6.967013     -5.171931      3.627514
  C      -7.799837     -6.120953      4.256700
  C      -8.931620     -5.743071      4.971996
  C      -9.246904     -4.389169      5.045876
  F     -10.330783     -4.006939      5.766212
  C      -8.486791     -3.424042      4.413647
  C      -7.342872     -3.794329      3.686031
  C      -6.529498     -2.798182      2.992654
  O      -5.304273     -3.046407      2.694002
  C      -7.031522     -1.513693      2.526342
  F      -6.001924     -0.703810      2.133256
  S      -8.568393     -0.999145      2.281298
  C      -2.188593     -5.308021      5.542039
  C      -0.835241     -5.574691      5.847036
  C      -0.250695     -5.150484      7.028311
  C      -1.039739     -4.468439      7.953338
  F      -0.470782     -4.031333      9.104219
  C      -2.375189     -4.216480      7.726048
  C      -2.978272     -4.629731      6.522082
  C      -4.378347     -4.344108      6.275609
  O      -4.836242     -4.238207      5.058095
  C      -5.355889     -4.215291      7.319951
  F      -6.518397     -3.641199      6.868676
  S      -5.316977     -4.788491      8.870352
  H      -3.583048     -2.817262     -0.926559
  H      -3.418718     -0.447901     -1.551577
  H      -2.332702      0.579610      2.467329
  H      -7.520711     -7.173474      4.224583
  H      -9.558517     -6.480716      5.473944
  H      -8.771966     -2.378249      4.496398
  H      -0.210486     -6.084247      5.118111
  H       0.804959     -5.328535      7.233092
  H      -2.953757     -3.673869      8.470181
  N      -5.184080     -7.832025      5.498927
  N      -5.570786     -7.321395      6.512599
  H      -6.554683     -6.957084      6.650245
  H      -4.928843     -7.009010      7.290518
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.949819348738
  N      -3.145602     -3.877766      1.469976
  C      -2.988342     -4.774499      0.327644
  C      -2.608818     -6.125993      0.859759
  N      -3.583431     -6.499329      1.905915
  C      -4.846647     -6.977119      1.300096
  C      -5.914111     -6.905832      2.358444
  N      -5.811321     -5.587062      2.975146
  Mo     -4.019997     -4.585666      3.235004
  N      -2.706647     -5.709021      4.307797
  C      -2.046521     -6.885791      3.739807
  C      -3.023352     -7.538238      2.802436
  H      -1.780213     -7.595571      4.537067
  H      -1.110318     -6.606709      3.223636
  H      -3.840603     -7.964773      3.395991
  H      -2.556591     -8.336186      2.200790
  H      -6.906514     -7.038907      1.900521
  H      -5.788577     -7.700583      3.117675
  H      -5.105315     -6.312399      0.466380
  H      -4.712945     -7.999489      0.908373
  H      -2.195863     -4.409198     -0.343215
  H      -3.916167     -4.831334     -0.270314
  H      -1.612756     -6.073345      1.316321
  H      -2.590643     -6.892875      0.066968
  C      -3.031908     -2.536115      1.156306
  C      -3.268556     -2.100103     -0.175240
  C      -3.187209     -0.769849     -0.541561
  C      -2.842931      0.174067      0.429893
  F      -2.795454      1.483106      0.076133
  C      -2.577913     -0.183843      1.729687
  C      -2.656465     -1.537544      2.125839
  C      -2.385704     -1.931422      3.483572
  O      -2.889555     -3.028375      3.952195
  C      -1.542257     -1.196618      4.411982
  F      -1.626388     -1.734425      5.667274
  S      -0.482055      0.029675      4.167065
  C      -6.970365     -5.164348      3.629253
  C      -7.807170     -6.111550      4.256341
  C      -8.941805     -5.731495      4.965338
  C      -9.256261     -4.377219      5.035473
  F     -10.343459     -3.992960      5.749512
  C      -8.492943     -3.413869      4.404852
  C      -7.346271     -3.786404      3.682831
  C      -6.531302     -2.792788      2.988958
  O      -5.306435     -3.042554      2.691652
  C      -7.031782     -1.509310      2.517917
  F      -6.000836     -0.701417      2.124938
  S      -8.567721     -0.994780      2.268237
  C      -2.188851     -5.305440      5.540429
  C      -0.834016     -5.571269      5.847605
  C      -0.253738     -5.158061      7.036522
  C      -1.046290     -4.481112      7.962270
  F      -0.481981     -4.051764      9.118309
  C      -2.380200     -4.224582      7.729894
  C      -2.980235     -4.631384      6.522126
  C      -4.379445     -4.342406      6.275010
  O      -4.835800     -4.231333      5.057766
  C      -5.356463     -4.216212      7.320167
  F      -6.516606     -3.635046      6.872943
  S      -5.319495     -4.797792      8.867682
  H      -3.582951     -2.817365     -0.929653
  H      -3.415151     -0.449432     -1.558438
  H      -2.326779      0.582222      2.458456
  H      -7.528816     -7.164221      4.228296
  H      -9.571608     -6.467623      5.465650
  H      -8.778413     -2.367968      4.483547
  H      -0.204948     -6.073493      5.115770
  H       0.801164     -5.337654      7.244261
  H      -2.961115     -3.685948      8.474997
  N      -5.142132     -7.854416      5.505448
  N      -5.521963     -7.309922      6.510100
  H      -6.532189     -7.103178      6.745012
  H      -4.909697     -7.043731      7.328505
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.950225957961
  N      -3.145285     -3.874007      1.471881
  C      -2.991914     -4.776250      0.328947
  C      -2.611781     -6.129726      0.858023
  N      -3.582568     -6.503320      1.908389
  C      -4.849017     -6.985592      1.311898
  C      -5.913700     -6.914339      2.375979
  N      -5.812388     -5.591702      2.989272
  Mo     -4.020894     -4.586859      3.235510
  N      -2.702775     -5.707277      4.303467
  C      -2.038057     -6.880327      3.731818
  C      -3.014803     -7.540172      2.801343
  H      -1.762599     -7.588711      4.527035
  H      -1.107042     -6.593647      3.210159
  H      -3.826106     -7.970280      3.400121
  H      -2.547087     -8.336324      2.197974
  H      -6.907919     -7.049912      1.923020
  H      -5.784458     -7.709368      3.133618
  H      -5.114246     -6.323161      0.478316
  H      -4.714082     -8.008261      0.921572
  H      -2.202209     -4.412445     -0.346116
  H      -3.922576     -4.834212     -0.264687
  H      -1.613950     -6.077012      1.310730
  H      -2.597203     -6.897374      0.065810
  C      -3.032811     -2.532376      1.157146
  C      -3.271244     -2.093368     -0.173202
  C      -3.185349     -0.762762     -0.538182
  C      -2.833760      0.178077      0.433373
  F      -2.779086      1.487393      0.081388
  C      -2.567843     -0.183608      1.731979
  C      -2.653525     -1.537265      2.125416
  C      -2.383787     -1.934795      3.480927
  O      -2.892382     -3.029540      3.948903
  C      -1.540342     -1.200747      4.409621
  F      -1.647667     -1.716918      5.671972
  S      -0.498308      0.041658      4.167156
  C      -6.971956     -5.166406      3.642587
  C      -7.809137     -6.109996      4.274836
  C      -8.946499     -5.726045      4.975909
  C      -9.262844     -4.371522      5.034962
  F     -10.353662     -3.983522      5.741152
  C      -8.498686     -3.411488      4.400799
  C      -7.349274     -3.787909      3.685227
  C      -6.535549     -2.798861      2.984766
  O      -5.311844     -3.050774      2.687922
  C      -7.036540     -1.518017      2.505372
  F      -6.005731     -0.704147      2.125847
  S      -8.572738     -1.000997      2.264896
  C      -2.183655     -5.303425      5.533607
  C      -0.824951     -5.562630      5.838873
  C      -0.246101     -5.154801      7.032017
  C      -1.041239     -4.481933      7.958308
  F      -0.478793     -4.053279      9.115644
  C      -2.375286     -4.226374      7.724902
  C      -2.976740     -4.634464      6.517787
  C      -4.378725     -4.350524      6.274243
  O      -4.834335     -4.231729      5.058394
  C      -5.359103     -4.237142      7.318718
  F      -6.523082     -3.670942      6.867583
  S      -5.333091     -4.843267      8.857690
  H      -3.589514     -2.808081     -0.928080
  H      -3.413674     -0.440085     -1.554187
  H      -2.309948      0.579463      2.461802
  H      -7.528013     -7.162247      4.259554
  H      -9.576307     -6.459078      5.480392
  H      -8.786717     -2.365733      4.470109
  H      -0.191883     -6.055925      5.102874
  H       0.809573     -5.330777      7.239210
  H      -2.956860     -3.690162      8.470503
  N      -5.092920     -7.879524      5.518407
  N      -5.509190     -7.294982      6.503303
  H      -6.438918     -6.790934      6.536446
  H      -5.079057     -7.264166      7.470388
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.947964424781
  N      -3.139192     -3.864666      1.473596
  C      -2.986267     -4.778174      0.329494
  C      -2.614541     -6.137395      0.854907
  N      -3.588411     -6.507600      1.906355
  C      -4.857672     -6.989276      1.317002
  C      -5.920456     -6.919458      2.384777
  N      -5.814828     -5.594836      2.994352
  Mo     -4.021482     -4.590306      3.230435
  N      -2.703835     -5.707853      4.296104
  C      -2.040221     -6.882166      3.721021
  C      -3.019566     -7.547170      2.794931
  H      -1.760365     -7.590335      4.514714
  H      -1.112323     -6.591745      3.195332
  H      -3.826418     -7.978117      3.397956
  H      -2.553555     -8.343202      2.189768
  H      -6.916492     -7.053158      1.935616
  H      -5.792979     -7.716931      3.138199
  H      -5.125748     -6.326500      0.484294
  H      -4.723957     -8.011888      0.926580
  H      -2.195392     -4.418004     -0.346546
  H      -3.917357     -4.836739     -0.264103
  H      -1.616407     -6.088173      1.307091
  H      -2.604177     -6.907228      0.064427
  C      -3.026443     -2.522166      1.159172
  C      -3.261809     -2.075316     -0.169230
  C      -3.170372     -0.742800     -0.528582
  C      -2.815066      0.191320      0.447598
  F      -2.751845      1.502539      0.103378
  C      -2.552744     -0.180127      1.744313
  C      -2.647164     -1.534998      2.127957
  C      -2.381867     -1.940804      3.478507
  O      -2.895601     -3.035196      3.941718
  C      -1.540052     -1.206990      4.408512
  F      -1.669158     -1.700912      5.677578
  S      -0.522561      0.056209      4.166724
  C      -6.972545     -5.165758      3.649098
  C      -7.809336     -6.103112      4.290994
  C      -8.945914     -5.711273      4.985543
  C      -9.261893     -4.355253      5.030611
  F     -10.353885     -3.960260      5.731011
  C      -8.497399     -3.400970      4.389201
  C      -7.347373     -3.785109      3.678182
  C      -6.534854     -2.804270      2.966574
  O      -5.312806     -3.060231      2.672444
  C      -7.035979     -1.526205      2.474831
  F      -6.005685     -0.706034      2.109947
  S      -8.572268     -1.005282      2.247926
  C      -2.184263     -5.302575      5.521698
  C      -0.821654     -5.554935      5.825186
  C      -0.243083     -5.148302      7.020134
  C      -1.041238     -4.478329      7.945382
  F      -0.480569     -4.046796      9.102939
  C      -2.376056     -4.226783      7.712094
  C      -2.981008     -4.638990      6.506990
  C      -4.388762     -4.366940      6.264760
  O      -4.837717     -4.239118      5.049425
  C      -5.385742     -4.279472      7.299210
  F      -6.550720     -3.744974      6.826043
  S      -5.394527     -4.920354      8.825524
  H      -3.580845     -2.784909     -0.928181
  H      -3.395321     -0.414472     -1.543476
  H      -2.290058      0.576512      2.480129
  H      -7.525376     -7.155041      4.293529
  H      -9.575369     -6.438652      5.498180
  H      -8.786215     -2.354813      4.447570
  H      -0.185171     -6.040490      5.086043
  H       0.813651     -5.318932      7.226070
  H      -2.957135     -3.692050      8.457273
  N      -5.074128     -7.851206      5.541565
  N      -5.514269     -7.323782      6.587227
  H      -6.502759     -6.954205      6.696943
  H      -4.947163     -7.063432      7.450770
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.951045514174
  N      -3.145316     -3.874644      1.482891
  C      -3.003570     -4.774813      0.336147
  C      -2.625099     -6.132616      0.856603
  N      -3.590729     -6.509585      1.910968
  C      -4.858752     -6.996111      1.321439
  C      -5.918479     -6.926977      2.391524
  N      -5.818347     -5.602870      3.002694
  Mo     -4.028776     -4.593224      3.239837
  N      -2.708605     -5.712751      4.305624
  C      -2.038604     -6.880992      3.729362
  C      -3.015388     -7.545240      2.801380
  H      -1.755197     -7.588714      4.522396
  H      -1.112208     -6.586258      3.204339
  H      -3.822836     -7.979647      3.402426
  H      -2.546142     -8.338769      2.195954
  H      -6.914597     -7.064694      1.943391
  H      -5.784699     -7.722055      3.148624
  H      -5.130951     -6.335378      0.488560
  H      -4.721952     -8.018701      0.931470
  H      -2.217288     -4.411327     -0.342981
  H      -3.938830     -4.827075     -0.250711
  H      -1.624756     -6.084006      1.304097
  H      -2.616784     -6.896855      0.061314
  C      -3.030662     -2.534108      1.169128
  C      -3.268575     -2.093679     -0.160593
  C      -3.176806     -0.763313     -0.524575
  C      -2.820543      0.175256      0.447781
  F      -2.760231      1.484594      0.096814
  C      -2.555825     -0.188310      1.746206
  C      -2.647044     -1.542196      2.138579
  C      -2.383950     -1.945072      3.494302
  O      -2.903330     -3.037373      3.956805
  C      -1.540156     -1.221243      4.431092
  F      -1.651012     -1.749665      5.687810
  S      -0.474069      0.002661      4.198552
  C      -6.978220     -5.177026      3.654719
  C      -7.811869     -6.119329      4.292887
  C      -8.953331     -5.735144      4.987489
  C      -9.275245     -4.381623      5.036060
  F     -10.370082     -3.993166      5.735754
  C      -8.512202     -3.422589      4.398782
  C      -7.359388     -3.799192      3.688517
  C      -6.547110     -2.811863      2.983313
  O      -5.323384     -3.064432      2.687407
  C      -7.048473     -1.533509      2.496986
  F      -6.017215     -0.721537      2.115354
  S      -8.584161     -1.021719      2.243520
  C      -2.188851     -5.308816      5.534946
  C      -0.829356     -5.562957      5.838741
  C      -0.252045     -5.155883      7.032620
  C      -1.048841     -4.486003      7.959721
  F      -0.487701     -4.057461      9.117844
  C      -2.383209     -4.232859      7.726166
  C      -2.983219     -4.642969      6.519481
  C      -4.386449     -4.365996      6.278924
  O      -4.841495     -4.236463      5.063579
  C      -5.362759     -4.255832      7.327206
  F      -6.529172     -3.687487      6.885660
  S      -5.315359     -4.840290      8.874932
  H      -3.589687     -2.806943     -0.915944
  H      -3.403774     -0.438956     -1.540358
  H      -2.295035      0.573109      2.476381
  H      -7.523835     -7.170045      4.289768
  H      -9.580472     -6.467089      5.496916
  H      -8.804553     -2.377597      4.460752
  H      -0.194373     -6.050223      5.100868
  H       0.804297     -5.328344      7.239020
  H      -2.966920     -3.698550      8.472087
  N      -5.034685     -7.851768      5.492806
  N      -5.472291     -7.203229      6.424743
  H      -6.351152     -6.627274      6.324670
  H      -4.990029     -7.040145      7.351775
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.943221795626
  N      -3.107723     -3.935334      1.495942
  C      -2.883834     -4.879522      0.403754
  C      -2.437444     -6.183407      1.010877
  N      -3.409736     -6.563913      2.055555
  C      -4.621644     -7.159578      1.451654
  C      -5.717988     -7.097244      2.481465
  N      -5.719591     -5.739688      3.018347
  Mo     -4.006322     -4.606930      3.262588
  N      -2.662826     -5.583812      4.438553
  C      -1.904055     -6.737715      3.949124
  C      -2.805251     -7.509515      3.025045
  H      -1.607827     -7.382710      4.789602
  H      -0.978437     -6.415084      3.439785
  H      -3.608829     -7.959848      3.620364
  H      -2.266640     -8.304076      2.482102
  H      -6.687417     -7.321820      2.010020
  H      -5.560962     -7.835823      3.290516
  H      -4.903085     -6.563892      0.573808
  H      -4.409315     -8.191571      1.125442
  H      -2.099896     -4.506008     -0.272432
  H      -3.796710     -5.015746     -0.204314
  H      -1.455929     -6.049899      1.482210
  H      -2.358515     -6.985304      0.257973
  C      -3.057479     -2.609053      1.114082
  C      -3.275294     -2.257463     -0.245285
  C      -3.245221     -0.946512     -0.681458
  C      -2.974424      0.063774      0.245807
  F      -2.975609      1.352499     -0.178520
  C      -2.734405     -0.210001      1.570646
  C      -2.763414     -1.542943      2.038741
  C      -2.529893     -1.852591      3.425013
  O      -3.005313     -2.946046      3.929911
  C      -1.765383     -1.031786      4.350254
  F      -1.881740     -1.511037      5.625845
  S      -0.745391      0.224566      4.088465
  C      -6.925824     -5.353365      3.603749
  C      -7.720733     -6.311263      4.266950
  C      -8.908208     -5.964338      4.904517
  C      -9.314978     -4.634086      4.866791
  F     -10.455453     -4.279089      5.508802
  C      -8.590483     -3.664121      4.200291
  C      -7.392599     -4.003636      3.548400
  C      -6.616656     -3.006164      2.815171
  O      -5.368916     -3.196988      2.575347
  C      -7.175930     -1.790276      2.241433
  F      -6.180731     -0.945257      1.836043
  S      -8.727933     -1.395796      1.893988
  C      -2.211623     -5.090178      5.664329
  C      -0.853728     -5.252816      6.025629
  C      -0.343205     -4.756168      7.214888
  C      -1.207794     -4.089299      8.081607
  F      -0.712795     -3.575237      9.234932
  C      -2.544647     -3.924106      7.791546
  C      -3.074067     -4.424265      6.586584
  C      -4.476292     -4.237523      6.281081
  O      -4.890525     -4.194765      5.044545
  C      -5.495785     -4.138874      7.287755
  F      -6.676877     -3.653463      6.782192
  S      -5.472468     -4.665747      8.856188
  H      -3.531102     -3.028887     -0.967945
  H      -3.455856     -0.692576     -1.720597
  H      -2.542400      0.605328      2.262689
  H      -7.370844     -7.341919      4.323581
  H      -9.506222     -6.706639      5.433865
  H      -8.948709     -2.637848      4.194943
  H      -0.167820     -5.738968      5.335382
  H       0.712878     -4.858952      7.464305
  H      -3.184391     -3.387997      8.489375
  N      -4.946311     -7.804634      5.669193
  N      -5.483435     -7.026737      6.422178
  H      -6.230219     -6.363390      6.089394
  H      -4.985536     -6.591883      7.242736
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670628-CcZ3/orca E -7597.950037611015
  N      -3.102341     -3.929432      1.492889
  C      -2.879984     -4.877875      0.401598
  C      -2.437705     -6.180078      1.004223
  N      -3.410780     -6.560461      2.050339
  C      -4.625180     -7.155948      1.450724
  C      -5.718611     -7.093031      2.484595
  N      -5.718672     -5.734549      3.018941
  Mo     -4.004633     -4.602511      3.256936
  N      -2.662423     -5.581642      4.429424
  C      -1.901516     -6.733696      3.938332
  C      -2.803888     -7.507055      3.016620
  H      -1.601962     -7.378920      4.777446
  H      -0.977886     -6.407944      3.427347
  H      -3.605861     -7.958804      3.613011
  H      -2.265955     -8.300955      2.472085
  H      -6.689796     -7.318600      2.017363
  H      -5.558256     -7.830420      3.294054
  H      -4.909208     -6.560885      0.573201
  H      -4.413934     -8.188262      1.124911
  H      -2.097714     -4.504723     -0.276733
  H      -3.794833     -5.015448     -0.203248
  H      -1.455660     -6.048419      1.474989
  H      -2.360977     -6.981438      0.250547
  C      -3.051926     -2.604416      1.107724
  C      -3.268985     -2.252979     -0.251750
  C      -3.236548     -0.942022     -0.688055
  C      -2.963984      0.067940      0.239210
  F      -2.962345      1.356649     -0.185241
  C      -2.725105     -0.206140      1.564273
  C      -2.757237     -1.538976      2.032202
  C      -2.526862     -1.849329      3.418857
  O      -3.005243     -2.941960      3.923469
  C      -1.762768     -1.028814      4.344513
  F      -1.876839     -1.509576      5.619606
  S      -0.735151      0.220952      4.080550
  C      -6.923522     -5.346691      3.606756
  C      -7.716728     -6.302003      4.275571
  C      -8.901782     -5.952234      4.916030
  C      -9.307813     -4.621850      4.875297
  F     -10.446024     -4.263958      5.519598
  C      -8.584740     -3.654281      4.203627
  C      -7.389207     -3.996572      3.548956
  C      -6.614056     -3.001428      2.811520
  O      -5.367043     -3.194441      2.570543
  C      -7.172686     -1.785589      2.236922
  F      -6.177077     -0.944668      1.824216
  S      -8.724423     -1.392512      1.886949
  C      -2.215961     -5.085418      5.654872
  C      -0.858924     -5.243652      6.021385
  C      -0.354759     -4.744111      7.212069
  C      -1.225084     -4.080322      8.075411
  F      -0.735936     -3.564143      9.230369
  C      -2.561710     -3.920129      7.781095
  C      -3.086368     -4.421543      6.574315
  C      -4.491274     -4.236421      6.266926
  O      -4.904853     -4.189150      5.029818
  C      -5.513405     -4.143769      7.271938
  F      -6.692899     -3.656414      6.765795
  S      -5.495056     -4.681745      8.837023
  H      -3.525982     -3.024014     -0.974331
  H      -3.446446     -0.687817     -1.727265
  H      -2.531707      0.608806      2.256530
  H      -7.369182     -7.333654      4.331646
  H      -9.498395     -6.692615      5.449588
  H      -8.942199     -2.627741      4.196668
  H      -0.168726     -5.728171      5.334219
  H       0.700733     -4.842955      7.465611
  H      -3.205269     -3.385949      8.476717
  N      -4.905139     -7.822313      5.681928
  N      -5.426946     -7.036196      6.433173
  H      -6.263646     -6.432161      6.182377
  H      -5.026753     -6.809362      7.424525
