70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.203460938701
  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
  H      -4.957878     -7.124244      4.992201
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.250763502317
  N      -3.258070     -4.033066      1.622107
  C      -2.841366     -4.904535      0.518601
  C      -2.545360     -6.261051      1.114271
  N      -3.611070     -6.548800      2.095467
  C      -4.840844     -6.960611      1.372776
  C      -6.025626     -6.833494      2.317758
  N      -5.858058     -5.560375      3.050809
  Mo     -4.066428     -4.608335      3.371890
  N      -2.747057     -5.748599      4.432975
  C      -2.184157     -7.042101      3.992479
  C      -3.150771     -7.647792      2.981160
  H      -2.051419     -7.714861      4.848999
  H      -1.197247     -6.889359      3.530249
  H      -3.999473     -8.073027      3.512769
  H      -2.674645     -8.440384      2.384754
  H      -6.965420     -6.823586      1.750504
  H      -6.061954     -7.685572      3.005958
  H      -5.001066     -6.288523      0.523638
  H      -4.732786     -7.988422      0.999630
  H      -1.946837     -4.499923      0.028915
  H      -3.635358     -4.975804     -0.239447
  H      -1.576259     -6.226781      1.621982
  H      -2.514550     -7.041689      0.341686
  C      -3.191696     -2.687204      1.280519
  C      -3.454898     -2.274767     -0.043541
  C      -3.431009     -0.947067     -0.415179
  C      -3.103893      0.016470      0.540094
  F      -3.101811      1.312477      0.184414
  C      -2.803764     -0.325614      1.838968
  C      -2.831365     -1.672434      2.236480
  C      -2.454022     -2.080437      3.569922
  O      -2.843697     -3.243046      3.990025
  C      -1.595876     -1.334543      4.448506
  F      -1.481872     -1.945793      5.661722
  S      -0.716743      0.030252      4.203750
  C      -7.029347     -5.120901      3.665592
  C      -7.972622     -6.045571      4.163343
  C      -9.122581     -5.644831      4.812167
  C      -9.378098     -4.281253      4.956920
  F     -10.487198     -3.889072      5.611994
  C      -8.514905     -3.331189      4.462402
  C      -7.337859     -3.723878      3.800988
  C      -6.444701     -2.763292      3.195647
  O      -5.229812     -3.124783      2.935344
  C      -6.823704     -1.445889      2.757483
  F      -5.747297     -0.756078      2.282641
  S      -8.287516     -0.711016      2.674518
  C      -2.162628     -5.240112      5.600050
  C      -0.803636     -5.489200      5.878286
  C      -0.174268     -4.975868      6.996271
  C      -0.914154     -4.211607      7.893333
  F      -0.299914     -3.689417      8.971622
  C      -2.253769     -3.957819      7.692731
  C      -2.908544     -4.464975      6.558866
  C      -4.334906     -4.263153      6.354363
  O      -4.818244     -4.407086      5.165451
  C      -5.292280     -4.019198      7.398770
  F      -6.540172     -3.823326      6.886335
  S      -5.135037     -4.006989      9.030535
  H      -3.749744     -2.999518     -0.793175
  H      -3.682511     -0.643270     -1.426313
  H      -2.574394      0.453899      2.553887
  H      -7.778759     -7.110181      4.102223
  H      -9.813283     -6.371286      5.228500
  H      -8.738284     -2.282810      4.610600
  H      -0.196865     -6.047425      5.174749
  H       0.884285     -5.140895      7.170177
  H      -2.786780     -3.339891      8.403265
  N      -4.647565     -6.313694      4.467928
  H      -4.934410     -7.133666      5.014729
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.283137319059
  N      -3.257646     -4.031450      1.618286
  C      -2.840677     -4.906104      0.513493
  C      -2.541871     -6.261550      1.099479
  N      -3.604744     -6.563930      2.083416
  C      -4.844105     -6.970205      1.361777
  C      -6.048108     -6.859626      2.289228
  N      -5.918931     -5.585183      3.040773
  Mo     -4.071124     -4.621977      3.384434
  N      -2.709819     -5.785270      4.468803
  C      -2.158799     -7.076445      3.988272
  C      -3.125666     -7.669684      2.962462
  H      -2.018392     -7.767160      4.830303
  H      -1.174350     -6.909866      3.521405
  H      -3.970617     -8.111594      3.486517
  H      -2.644644     -8.448079      2.348068
  H      -6.976669     -6.849942      1.701299
  H      -6.091148     -7.722316      2.964765
  H      -4.997899     -6.287204      0.518750
  H      -4.727912     -7.995467      0.978720
  H      -1.946603     -4.497820      0.023997
  H      -3.636628     -4.974475     -0.244601
  H      -1.572118     -6.229952      1.608794
  H      -2.509529     -7.038433      0.320184
  C      -3.189743     -2.683648      1.284174
  C      -3.448734     -2.274867     -0.046109
  C      -3.425734     -0.945978     -0.419101
  C      -3.102827      0.020645      0.540984
  F      -3.103355      1.315779      0.181159
  C      -2.806895     -0.316051      1.842770
  C      -2.833259     -1.664774      2.246736
  C      -2.460646     -2.060906      3.581567
  O      -2.845225     -3.232960      4.015232
  C      -1.605836     -1.301145      4.465437
  F      -1.498809     -1.911571      5.680762
  S      -0.736104      0.064206      4.215232
  C      -7.091817     -5.140491      3.644797
  C      -8.043900     -6.068206      4.126157
  C      -9.199674     -5.665455      4.768541
  C      -9.446418     -4.297399      4.923494
  F     -10.561287     -3.906022      5.573938
  C      -8.574050     -3.345566      4.446012
  C      -7.389798     -3.737547      3.787826
  C      -6.488166     -2.772863      3.201499
  O      -5.262924     -3.128866      2.943881
  C      -6.857993     -1.439827      2.768922
  F      -5.766568     -0.756033      2.314475
  S      -8.313597     -0.701073      2.676777
  C      -2.129325     -5.264054      5.638088
  C      -0.774203     -5.536096      5.914133
  C      -0.128520     -5.018581      7.026125
  C      -0.852545     -4.224632      7.911910
  F      -0.224408     -3.696808      8.982108
  C      -2.188706     -3.942745      7.710081
  C      -2.864708     -4.451730      6.586211
  C      -4.290777     -4.197320      6.397166
  O      -4.813976     -4.352743      5.224597
  C      -5.239886     -3.900563      7.451902
  F      -6.480363     -3.674037      6.930788
  S      -5.072352     -3.859279      9.075814
  H      -3.739586     -3.005953     -0.795576
  H      -3.675459     -0.642311     -1.434579
  H      -2.580765      0.468098      2.558835
  H      -7.850152     -7.136067      4.054317
  H      -9.901366     -6.393494      5.173238
  H      -8.794209     -2.294143      4.602714
  H      -0.183200     -6.120687      5.213095
  H       0.930309     -5.203946      7.200485
  H      -2.704945     -3.297837      8.414018
  N      -4.621772     -6.297856      4.447223
  H      -4.905695     -7.106499      5.011352
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.304569406105
  N      -3.258148     -4.025941      1.615570
  C      -2.840797     -4.902952      0.511646
  C      -2.539005     -6.257615      1.089763
  N      -3.598548     -6.574083      2.074257
  C      -4.843376     -6.976398      1.355885
  C      -6.060895     -6.880402      2.269359
  N      -5.971166     -5.609431      3.032349
  Mo     -4.077863     -4.630797      3.396380
  N      -2.684613     -5.817416      4.501804
  C      -2.143136     -7.100199      3.987379
  C      -3.104010     -7.680985      2.946952
  H      -1.998424     -7.808511      4.815019
  H      -1.159321     -6.919671      3.521999
  H      -3.947596     -8.139919      3.459508
  H      -2.614756     -8.444565      2.319594
  H      -6.978507     -6.872652      1.662869
  H      -6.109362     -7.752246      2.934915
  H      -4.991211     -6.285616      0.517496
  H      -4.721127     -7.999083      0.964770
  H      -1.947654     -4.490771      0.022493
  H      -3.637530     -4.969471     -0.246819
  H      -1.569972     -6.228009      1.602167
  H      -2.502993     -7.030545      0.305000
  C      -3.188947     -2.678760      1.287462
  C      -3.441177     -2.274325     -0.048158
  C      -3.419871     -0.946169     -0.424347
  C      -3.104489      0.023511      0.537800
  F      -3.108844      1.317839      0.172950
  C      -2.814654     -0.307382      1.841565
  C      -2.838881     -1.656938      2.252672
  C      -2.472293     -2.042682      3.587678
  O      -2.849716     -3.216469      4.035757
  C      -1.621399     -1.274615      4.478752
  F      -1.525080     -1.887168      5.694295
  S      -0.753961      0.088067      4.230205
  C      -7.142935     -5.162827      3.625294
  C      -8.101319     -6.093032      4.092271
  C      -9.261951     -5.690060      4.727868
  C      -9.500361     -4.320222      4.891725
  F     -10.619613     -3.929547      5.537796
  C      -8.620760     -3.367143      4.429341
  C      -7.431709     -3.757020      3.773769
  C      -6.524769     -2.786926      3.205156
  O      -5.293944     -3.129812      2.949306
  C      -6.889725     -1.442325      2.779984
  F      -5.787877     -0.761163      2.344868
  S      -8.340834     -0.705713      2.678675
  C      -2.110388     -5.290218      5.670593
  C      -0.762273     -5.591978      5.947261
  C      -0.099613     -5.075617      7.052486
  C      -0.803087     -4.250049      7.925432
  F      -0.160736     -3.720958      8.988081
  C      -2.131554     -3.934985      7.719691
  C      -2.828176     -4.441237      6.605133
  C      -4.245662     -4.130630      6.429258
  O      -4.807965     -4.290124      5.280050
  C      -5.178093     -3.781274      7.499801
  F      -6.410879     -3.517215      6.979608
  S      -4.989400     -3.718688      9.114582
  H      -3.725977     -3.011478     -0.795721
  H      -3.666452     -0.644507     -1.442869
  H      -2.594261      0.480474      2.557107
  H      -7.905793     -7.161568      4.010061
  H      -9.972436     -6.418128      5.121326
  H      -8.838395     -2.314866      4.593289
  H      -0.191078     -6.203969      5.251172
  H       0.955768     -5.286680      7.228201
  H      -2.627864     -3.263208      8.414862
  N      -4.596525     -6.258389      4.420814
  H      -4.882015     -7.040185      5.014575
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.318250111820
  N      -3.259403     -4.017078      1.611055
  C      -2.841893     -4.895585      0.508925
  C      -2.535830     -6.249954      1.080263
  N      -3.591233     -6.579747      2.063965
  C      -4.838842     -6.980240      1.351982
  C      -6.063019     -6.896776      2.257765
  N      -6.010786     -5.632147      3.024628
  Mo     -4.085818     -4.634494      3.405764
  N      -2.673553     -5.841679      4.530332
  C      -2.136898     -7.111470      3.988971
  C      -3.086292     -7.681539      2.933996
  H      -1.991729     -7.836640      4.802838
  H      -1.151269     -6.917755      3.531871
  H      -3.931693     -8.156965      3.431817
  H      -2.584871     -8.432421      2.301349
  H      -6.971390     -6.893995      1.636387
  H      -6.114682     -7.775778      2.916460
  H      -4.983000     -6.285284      0.516156
  H      -4.714084     -8.000905      0.954442
  H      -1.950555     -4.479612      0.018908
  H      -3.638977     -4.961823     -0.249797
  H      -1.568219     -6.221012      1.596329
  H      -2.493710     -7.018746      0.290741
  C      -3.188816     -2.671620      1.285926
  C      -3.431857     -2.269756     -0.054142
  C      -3.410934     -0.942932     -0.433593
  C      -3.103376      0.028824      0.529374
  F      -3.109634      1.322874      0.160620
  C      -2.821187     -0.298318      1.834452
  C      -2.846058     -1.648035      2.250583
  C      -2.485822     -2.025401      3.585128
  O      -2.856430     -3.194674      4.047836
  C      -1.637939     -1.246823      4.478051
  F      -1.548818     -1.852698      5.697481
  S      -0.775008      0.114168      4.223392
  C      -7.181658     -5.187907      3.609761
  C      -8.143222     -6.120719      4.066739
  C      -9.307401     -5.719532      4.697682
  C      -9.538497     -4.349873      4.870300
  F     -10.659751     -3.959685      5.514448
  C      -8.654288     -3.395342      4.418755
  C      -7.464060     -3.781983      3.762321
  C      -6.555546     -2.805227      3.206612
  O      -5.321942     -3.129606      2.951260
  C      -6.924136     -1.453209      2.791256
  F      -5.819534     -0.766041      2.373487
  S      -8.376921     -0.726319      2.684988
  C      -2.106436     -5.317349      5.700274
  C      -0.768686     -5.658374      5.983917
  C      -0.089868     -5.151273      7.084081
  C      -0.767831     -4.291781      7.943274
  F      -0.111438     -3.768434      9.000893
  C      -2.083564     -3.936058      7.728968
  C      -2.799870     -4.432531      6.620554
  C      -4.202051     -4.061465      6.451419
  O      -4.797930     -4.216413      5.326614
  C      -5.114679     -3.660871      7.538327
  F      -6.335005     -3.350247      7.019650
  S      -4.909291     -3.589367      9.146445
  H      -3.710215     -3.011292     -0.799890
  H      -3.653087     -0.643253     -1.454177
  H      -2.605615      0.491411      2.549918
  H      -7.944418     -7.188318      3.974164
  H     -10.024097     -6.447176      5.081556
  H      -8.870574     -2.343372      4.588650
  H      -0.219882     -6.299017      5.295813
  H       0.957980     -5.395672      7.263888
  H      -2.556479     -3.237325      8.413777
  N      -4.571366     -6.216109      4.388365
  H      -4.862984     -6.957867      5.023491
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.326566097753
  N      -3.260230     -4.005422      1.603551
  C      -2.843590     -4.883823      0.502687
  C      -2.530701     -6.238260      1.067204
  N      -3.580638     -6.580694      2.049334
  C      -4.830654     -6.981163      1.347815
  C      -6.054536     -6.907830      2.254032
  N      -6.034366     -5.648775      3.016927
  Mo     -4.093652     -4.631433      3.411902
  N      -2.677202     -5.855695      4.552609
  C      -2.136071     -7.108612      3.988802
  C      -3.068652     -7.672880      2.919578
  H      -1.991462     -7.850302      4.788673
  H      -1.147085     -6.899946      3.545645
  H      -3.915979     -8.166734      3.399646
  H      -2.549389     -8.412673      2.288807
  H      -6.956818     -6.913987      1.622904
  H      -6.106475     -7.791516      2.909107
  H      -4.975526     -6.285361      0.512758
  H      -4.707906     -8.000473      0.944780
  H      -1.955839     -4.464138      0.008843
  H      -3.642023     -4.951524     -0.254935
  H      -1.564462     -6.208289      1.586470
  H      -2.480271     -7.002243      0.272992
  C      -3.189544     -2.662137      1.277356
  C      -3.423990     -2.263249     -0.066525
  C      -3.405831     -0.938259     -0.450231
  C      -3.107779      0.036585      0.511828
  F      -3.118927      1.330339      0.139649
  C      -2.831222     -0.286620      1.818190
  C      -2.853997     -1.635781      2.238577
  C      -2.496338     -2.008052      3.573469
  O      -2.864051     -3.167979      4.048679
  C      -1.647510     -1.223747      4.466811
  F      -1.566243     -1.823355      5.689729
  S      -0.778444      0.130727      4.207811
  C      -7.205277     -5.211169      3.599130
  C      -8.165458     -6.147877      4.051650
  C      -9.331936     -5.751128      4.681334
  C      -9.558382     -4.382973      4.863640
  F     -10.678901     -3.994471      5.510232
  C      -8.673635     -3.425464      4.417555
  C      -7.486274     -3.807032      3.754442
  C      -6.579858     -2.823202      3.204624
  O      -5.344901     -3.127959      2.949638
  C      -6.957584     -1.467931      2.798473
  F      -5.855149     -0.769368      2.396499
  S      -8.416045     -0.754815      2.685001
  C      -2.116958     -5.344078      5.727545
  C      -0.794113     -5.733154      6.026887
  C      -0.102786     -5.242510      7.125694
  C      -0.752136     -4.347444      7.969909
  F      -0.084088     -3.836771      9.026497
  C      -2.050288     -3.945580      7.740912
  C      -2.782184     -4.426496      6.634057
  C      -4.164349     -3.995014      6.464280
  O      -4.784528     -4.133916      5.358484
  C      -5.054629     -3.546354      7.566163
  F      -6.256620     -3.177443      7.049209
  S      -4.840856     -3.485082      9.171747
  H      -3.695604     -3.008867     -0.810095
  H      -3.645045     -0.641899     -1.472205
  H      -2.621350      0.504942      2.532651
  H      -7.962074     -7.213506      3.948418
  H     -10.051538     -6.479319      5.057743
  H      -8.890807     -2.374840      4.592645
  H      -0.267971     -6.403269      5.350690
  H       0.933085     -5.526837      7.314341
  H      -2.499084     -3.221009      8.414160
  N      -4.550411     -6.182809      4.369619
  H      -4.852833     -6.865694      5.060790
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.332962315738
  N      -3.260565     -3.992998      1.592713
  C      -2.846794     -4.870914      0.492363
  C      -2.525628     -6.225629      1.051285
  N      -3.568880     -6.578890      2.032253
  C      -4.822093     -6.980304      1.343996
  C      -6.040121     -6.913991      2.257131
  N      -6.043199     -5.656989      3.009643
  Mo     -4.098432     -4.624595      3.414347
  N      -2.690439     -5.862404      4.568083
  C      -2.137914     -7.097568      3.986066
  C      -3.053118     -7.659927      2.905581
  H      -1.993617     -7.854113      4.772696
  H      -1.145615     -6.873533      3.558547
  H      -3.901452     -8.170440      3.369453
  H      -2.514542     -8.391922      2.281947
  H      -6.940152     -6.932165      1.621958
  H      -6.089036     -7.799491      2.911876
  H      -4.972018     -6.286232      0.508334
  H      -4.704830     -7.999072      0.936794
  H      -1.964207     -4.448800     -0.008939
  H      -3.648562     -4.941767     -0.261872
  H      -1.559883     -6.193398      1.571964
  H      -2.467106     -6.985158      0.253107
  C      -3.191627     -2.651411      1.263127
  C      -3.421472     -2.253765     -0.082906
  C      -3.407164     -0.929878     -0.469144
  C      -3.115368      0.047305      0.491588
  F      -3.131409      1.340969      0.118094
  C      -2.839884     -0.273979      1.798388
  C      -2.860544     -1.622396      2.219719
  C      -2.500678     -1.992549      3.554224
  O      -2.868735     -3.141679      4.038818
  C      -1.648430     -1.202790      4.443346
  F      -1.572682     -1.791269      5.672024
  S      -0.774507      0.145780      4.173975
  C      -7.214470     -5.228720      3.593005
  C      -8.170165     -6.170386      4.045010
  C      -9.337778     -5.779523      4.676345
  C      -9.562837     -4.413302      4.868325
  F     -10.681078     -4.027996      5.520390
  C      -8.680899     -3.451530      4.423581
  C      -7.498576     -3.827417      3.750794
  C      -6.596493     -2.838210      3.201567
  O      -5.360721     -3.126982      2.946839
  C      -6.985906     -1.483141      2.802862
  F      -5.888556     -0.769785      2.415838
  S      -8.452208     -0.786255      2.681207
  C      -2.136080     -5.369885      5.751870
  C      -0.831552     -5.808004      6.073078
  C      -0.133182     -5.336021      7.174031
  C      -0.754718     -4.407081      8.002377
  F      -0.078931     -3.911309      9.060729
  C      -2.033160     -3.960720      7.754666
  C      -2.774720     -4.425426      6.645913
  C      -4.136077     -3.940943      6.468868
  O      -4.769493     -4.056306      5.373475
  C      -5.007168     -3.451188      7.579515
  F      -6.184278     -3.019000      7.059514
  S      -4.801568     -3.417710      9.186865
  H      -3.688674     -3.001585     -0.825176
  H      -3.646211     -0.635913     -1.491426
  H      -2.632030      0.518210      2.512336
  H      -7.962082     -7.233771      3.931744
  H     -10.057669     -6.509511      5.047364
  H      -8.901013     -2.402540      4.602722
  H      -0.324937     -6.505296      5.411420
  H       0.887962     -5.660532      7.375446
  H      -2.460306     -3.213161      8.415804
  N      -4.521265     -6.170313      4.371559
  H      -4.830427     -6.776420      5.128802
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.340858903082
  N      -3.262244     -3.981736      1.581238
  C      -2.849599     -4.858647      0.482091
  C      -2.521181     -6.214613      1.036470
  N      -3.557990     -6.578346      2.015651
  C      -4.813564     -6.980132      1.340091
  C      -6.023956     -6.917684      2.261986
  N      -6.043603     -5.661974      3.003270
  Mo     -4.101381     -4.619623      3.415559
  N      -2.710822     -5.869457      4.578583
  C      -2.145626     -7.090186      3.983841
  C      -3.041890     -7.649645      2.892331
  H      -2.005672     -7.860074      4.758734
  H      -1.148932     -6.853485      3.574921
  H      -3.891416     -8.173693      3.340855
  H      -2.484913     -8.376238      2.278129
  H      -6.923016     -6.946588      1.624614
  H      -6.070347     -7.804428      2.916833
  H      -4.969282     -6.288744      0.503198
  H      -4.703365     -7.998864      0.929794
  H      -1.971573     -4.434662     -0.025843
  H      -3.653978     -4.933278     -0.269494
  H      -1.555558     -6.180474      1.557890
  H      -2.455284     -6.969505      0.234382
  C      -3.197686     -2.640969      1.249489
  C      -3.427818     -2.241792     -0.096577
  C      -3.419200     -0.917956     -0.482249
  C      -3.131531      0.059654      0.478051
  F      -3.154023      1.353898      0.106624
  C      -2.852793     -0.262663      1.784252
  C      -2.868808     -1.610777      2.202624
  C      -2.503175     -1.982858      3.536997
  O      -2.870957     -3.122048      4.025803
  C      -1.645690     -1.191829      4.422362
  F      -1.570359     -1.775790      5.653449
  S      -0.763117      0.149301      4.144903
  C      -7.215669     -5.242706      3.585952
  C      -8.168357     -6.189055      4.035583
  C      -9.337086     -5.803827      4.668004
  C      -9.562367     -4.439618      4.869363
  F     -10.679158     -4.057939      5.525515
  C      -8.682810     -3.473509      4.427381
  C      -7.504340     -3.844240      3.747909
  C      -6.605187     -2.851701      3.200031
  O      -5.369607     -3.129091      2.945806
  C      -7.004207     -1.498020      2.807437
  F      -5.912157     -0.771730      2.432661
  S      -8.477618     -0.815092      2.678061
  C      -2.160246     -5.395131      5.772645
  C      -0.873984     -5.875673      6.114904
  C      -0.170520     -5.419280      7.217459
  C      -0.765013     -4.459225      8.030131
  F      -0.082806     -3.976058      9.089229
  C      -2.023685     -3.973383      7.763638
  C      -2.772059     -4.425066      6.653162
  C      -4.111732     -3.892360      6.465905
  O      -4.754352     -3.989767      5.378628
  C      -4.962879     -3.363586      7.581784
  F      -6.114879     -2.875481      7.059014
  S      -4.765975     -3.350394      9.191463
  H      -3.692374     -2.989764     -0.838972
  H      -3.660796     -0.624465     -1.503542
  H      -2.645785      0.528614      2.498832
  H      -7.956221     -7.250185      3.913710
  H     -10.056921     -6.535853      5.033515
  H      -8.906216     -2.426373      4.610860
  H      -0.384164     -6.597041      5.468680
  H       0.835398     -5.779745      7.431245
  H      -2.430837     -3.204484      8.411908
  N      -4.468606     -6.174882      4.391432
  H      -4.774406     -6.671619      5.227647
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.356507098184
  N      -3.265888     -3.983766      1.579891
  C      -2.849687     -4.858645      0.481769
  C      -2.511781     -6.210395      1.034407
  N      -3.547027     -6.575889      2.016473
  C      -4.808422     -6.976033      1.343204
  C      -6.017108     -6.904778      2.267952
  N      -6.024733     -5.637809      3.004531
  Mo     -4.089960     -4.613990      3.413869
  N      -2.726542     -5.876179      4.569419
  C      -2.141906     -7.103564      3.980260
  C      -3.031607     -7.658561      2.886436
  H      -2.007287     -7.872163      4.756109
  H      -1.142879     -6.861097      3.582304
  H      -3.878977     -8.181187      3.334058
  H      -2.475778     -8.384324      2.268787
  H      -6.920062     -6.934466      1.636537
  H      -6.062246     -7.788229      2.927758
  H      -4.969361     -6.284984      0.506457
  H      -4.698138     -7.995070      0.933950
  H      -1.976537     -4.430059     -0.031118
  H      -3.658026     -4.940544     -0.265633
  H      -1.543627     -6.174098      1.551281
  H      -2.447749     -6.964181      0.230975
  C      -3.215139     -2.641307      1.243715
  C      -3.463995     -2.251135     -0.099193
  C      -3.468254     -0.925493     -0.488407
  C      -3.175732      0.055404      0.466458
  F      -3.209281      1.348640      0.093885
  C      -2.878370     -0.262987      1.772703
  C      -2.881142     -1.609216      2.192370
  C      -2.496024     -1.978455      3.527486
  O      -2.859921     -3.126612      4.019034
  C      -1.633674     -1.180596      4.399636
  F      -1.540870     -1.757811      5.633494
  S      -0.762423      0.163627      4.102721
  C      -7.191739     -5.219399      3.584037
  C      -8.146951     -6.168719      4.031778
  C      -9.313894     -5.783805      4.666069
  C      -9.544310     -4.418056      4.873152
  F     -10.663063     -4.043889      5.532069
  C      -8.668519     -3.449017      4.434335
  C      -7.487590     -3.816739      3.752450
  C      -6.588071     -2.830768      3.201962
  O      -5.348881     -3.123837      2.948752
  C      -6.975055     -1.474104      2.801727
  F      -5.874918     -0.759399      2.426666
  S      -8.439728     -0.778842      2.667268
  C      -2.172832     -5.404999      5.784343
  C      -0.892753     -5.887754      6.118385
  C      -0.189140     -5.439828      7.228552
  C      -0.786110     -4.488018      8.046947
  F      -0.106690     -4.013289      9.110676
  C      -2.048068     -3.999680      7.782737
  C      -2.790322     -4.445028      6.667751
  C      -4.135008     -3.918556      6.468601
  O      -4.753463     -4.017944      5.356334
  C      -5.012007     -3.398147      7.554996
  F      -6.157320     -2.916462      7.002871
  S      -4.859560     -3.391361      9.170527
  H      -3.731915     -3.004038     -0.837437
  H      -3.722639     -0.635987     -1.508821
  H      -2.666601      0.531693      2.483681
  H      -7.937376     -7.230974      3.909657
  H     -10.032427     -6.519265      5.030770
  H      -8.894805     -2.402318      4.621152
  H      -0.400267     -6.604548      5.465918
  H       0.817219     -5.802177      7.441540
  H      -2.459102     -3.235948      8.435868
  N      -4.353266     -6.193589      4.450371
  H      -4.620639     -6.602891      5.348571
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.358155310024
  N      -3.253818     -3.984489      1.568468
  C      -2.852872     -4.863550      0.467796
  C      -2.503644     -6.209766      1.027066
  N      -3.535909     -6.568350      2.016573
  C      -4.799209     -6.966683      1.339648
  C      -6.010063     -6.882827      2.259788
  N      -5.998370     -5.609648      2.996211
  Mo     -4.066784     -4.602422      3.400892
  N      -2.704624     -5.860190      4.548217
  C      -2.122462     -7.101187      3.970695
  C      -3.020393     -7.657203      2.884747
  H      -1.986359     -7.861321      4.753918
  H      -1.125096     -6.865480      3.565009
  H      -3.865792     -8.170081      3.343601
  H      -2.475684     -8.388850      2.263421
  H      -6.915317     -6.905770      1.631919
  H      -6.058581     -7.762907      2.923103
  H      -4.959045     -6.274949      0.503024
  H      -4.688138     -7.986304      0.932447
  H      -1.988945     -4.436193     -0.061569
  H      -3.674622     -4.953125     -0.264156
  H      -1.531633     -6.167083      1.536138
  H      -2.445903     -6.968601      0.227868
  C      -3.226142     -2.642030      1.223707
  C      -3.484973     -2.262150     -0.118944
  C      -3.511065     -0.936352     -0.511034
  C      -3.225749      0.050498      0.439758
  F      -3.277088      1.342047      0.064200
  C      -2.914315     -0.260075      1.746052
  C      -2.897604     -1.604452      2.169661
  C      -2.486220     -1.967853      3.502332
  O      -2.841073     -3.119880      4.000600
  C      -1.623523     -1.160962      4.363037
  F      -1.533405     -1.720236      5.605788
  S      -0.787017      0.204521      4.060942
  C      -7.154032     -5.190863      3.594432
  C      -8.099474     -6.137987      4.070090
  C      -9.251953     -5.747464      4.726343
  C      -9.477856     -4.379505      4.934380
  F     -10.580808     -4.004086      5.619150
  C      -8.613436     -3.412794      4.470622
  C      -7.451136     -3.784770      3.757753
  C      -6.555862     -2.806555      3.189528
  O      -5.317803     -3.112521      2.929822
  C      -6.939416     -1.452355      2.777551
  F      -5.837021     -0.745129      2.393795
  S      -8.403334     -0.764803      2.609635
  C      -2.173588     -5.403525      5.787690
  C      -0.911424     -5.905112      6.149278
  C      -0.229655     -5.468683      7.279557
  C      -0.839365     -4.518251      8.089525
  F      -0.177397     -4.046979      9.165548
  C      -2.098125     -4.027652      7.806573
  C      -2.820071     -4.472425      6.679407
  C      -4.171235     -3.966304      6.464746
  O      -4.751915     -4.035805      5.324555
  C      -5.077995     -3.476204      7.531060
  F      -6.217835     -3.000988      6.957326
  S      -5.011525     -3.593282      9.148918
  H      -3.747191     -3.021128     -0.854059
  H      -3.776249     -0.652879     -1.531057
  H      -2.705013      0.539943      2.452581
  H      -7.895107     -7.202173      3.952090
  H      -9.963196     -6.481579      5.109679
  H      -8.833095     -2.364735      4.660906
  H      -0.406287     -6.617480      5.499914
  H       0.771756     -5.835081      7.511022
  H      -2.520167     -3.263610      8.453518
  N      -4.319929     -6.190404      4.465958
  H      -4.579792     -6.596566      5.369076
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.359667694021
  N      -3.247287     -3.974549      1.551778
  C      -2.858152     -4.856584      0.450324
  C      -2.499508     -6.202801      1.010954
  N      -3.525891     -6.565376      2.000873
  C      -4.788416     -6.963439      1.330078
  C      -5.996320     -6.879893      2.250939
  N      -5.993386     -5.612027      2.983224
  Mo     -4.062881     -4.595447      3.393765
  N      -2.698067     -5.850871      4.547366
  C      -2.121670     -7.087594      3.966109
  C      -3.013283     -7.642578      2.877798
  H      -1.987139     -7.853919      4.744269
  H      -1.122418     -6.852197      3.565247
  H      -3.862321     -8.157521      3.331378
  H      -2.461185     -8.377542      2.266931
  H      -6.898832     -6.904596      1.618281
  H      -6.048285     -7.762063      2.911814
  H      -4.948652     -6.272782      0.492817
  H      -4.682792     -7.982779      0.919991
  H      -2.002384     -4.430418     -0.093087
  H      -3.688527     -4.951297     -0.271218
  H      -1.527283     -6.155021      1.519537
  H      -2.436658     -6.961032      0.211530
  C      -3.228484     -2.633057      1.203511
  C      -3.479538     -2.250975     -0.140961
  C      -3.515208     -0.925599     -0.530587
  C      -3.242148      0.061567      0.422337
  F      -3.303276      1.353666      0.049539
  C      -2.932217     -0.249346      1.728431
  C      -2.908276     -1.593761      2.149495
  C      -2.487961     -1.958504      3.480771
  O      -2.841701     -3.098156      3.984632
  C      -1.623088     -1.152785      4.341653
  F      -1.535056     -1.714326      5.583755
  S      -0.776531      0.206983      4.040301
  C      -7.143607     -5.201903      3.597747
  C      -8.076168     -6.150058      4.094303
  C      -9.221283     -5.760191      4.763754
  C      -9.443692     -4.393049      4.972633
  F     -10.534102     -4.015399      5.674787
  C      -8.589018     -3.425887      4.489678
  C      -7.443649     -3.798470      3.754202
  C      -6.555248     -2.818700      3.175697
  O      -5.319340     -3.112311      2.911816
  C      -6.955169     -1.469824      2.766743
  F      -5.861748     -0.741568      2.399989
  S      -8.431071     -0.809928      2.578588
  C      -2.185875     -5.415024      5.798082
  C      -0.951676     -5.962917      6.201474
  C      -0.280221     -5.537690      7.339918
  C      -0.871423     -4.554448      8.125231
  F      -0.213971     -4.088187      9.205776
  C      -2.107731     -4.031796      7.812238
  C      -2.824598     -4.471702      6.678939
  C      -4.161100     -3.941487      6.456772
  O      -4.739187     -3.976754      5.320125
  C      -5.054078     -3.441039      7.537133
  F      -6.156566     -2.879049      6.973453
  S      -5.016745     -3.635480      9.149274
  H      -3.733368     -3.009501     -0.878207
  H      -3.780385     -0.642410     -1.549979
  H      -2.729334      0.550195      2.436278
  H      -7.869672     -7.212908      3.973089
  H      -9.927711     -6.492969      5.156339
  H      -8.807557     -2.377922      4.679836
  H      -0.455655     -6.697611      5.573231
  H       0.702529     -5.935486      7.595288
  H      -2.517545     -3.246147      8.440533
  N      -4.325994     -6.185897      4.453212
  H      -4.601198     -6.533503      5.376289
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.361800127099
  N      -3.241608     -3.967699      1.538278
  C      -2.866147     -4.851863      0.435016
  C      -2.498994     -6.196149      0.996318
  N      -3.520744     -6.562142      1.988498
  C      -4.784340     -6.964867      1.324089
  C      -5.989992     -6.878205      2.246303
  N      -5.989380     -5.607101      2.968115
  Mo     -4.061529     -4.588689      3.384244
  N      -2.696514     -5.842295      4.542385
  C      -2.115745     -7.074302      3.957320
  C      -3.005004     -7.632083      2.869858
  H      -1.975918     -7.843889      4.730941
  H      -1.117387     -6.832161      3.557210
  H      -3.852914     -8.149010      3.323750
  H      -2.449025     -8.368565      2.263966
  H      -6.892880     -6.908385      1.613906
  H      -6.041139     -7.757433      2.911394
  H      -4.949324     -6.277952      0.484894
  H      -4.679482     -7.984811      0.915178
  H      -2.018718     -4.427518     -0.122707
  H      -3.706382     -4.950472     -0.274412
  H      -1.526073     -6.142472      1.503142
  H      -2.432692     -6.954211      0.196956
  C      -3.226947     -2.627154      1.187106
  C      -3.470819     -2.244494     -0.158594
  C      -3.506190     -0.918910     -0.547695
  C      -3.237069      0.068096      0.405993
  F      -3.297175      1.360422      0.033760
  C      -2.930220     -0.243337      1.712927
  C      -2.909635     -1.587184      2.133100
  C      -2.488138     -1.952145      3.465201
  O      -2.845213     -3.084420      3.973025
  C      -1.623269     -1.145341      4.325481
  F      -1.521504     -1.716316      5.562503
  S      -0.755593      0.198561      4.013770
  C      -7.130762     -5.206099      3.604433
  C      -8.047676     -6.156023      4.125327
  C      -9.183071     -5.766688      4.811662
  C      -9.408846     -4.399242      5.014458
  F     -10.487950     -4.021747      5.733478
  C      -8.568919     -3.430863      4.507650
  C      -7.436179     -3.804215      3.754948
  C      -6.556779     -2.824748      3.162360
  O      -5.321616     -3.111374      2.891792
  C      -6.974499     -1.482914      2.751839
  F      -5.890279     -0.723603      2.424286
  S      -8.462061     -0.849868      2.559111
  C      -2.198307     -5.422152      5.803676
  C      -0.981481     -5.991165      6.233938
  C      -0.323230     -5.570597      7.381401
  C      -0.911068     -4.572554      8.151706
  F      -0.261896     -4.106282      9.236902
  C      -2.136056     -4.037613      7.817882
  C      -2.840524     -4.476066      6.675642
  C      -4.173569     -3.945440      6.447114
  O      -4.738272     -3.943375      5.305113
  C      -5.066610     -3.464545      7.536570
  F      -6.098907     -2.765682      6.994522
  S      -5.053395     -3.733795      9.138649
  H      -3.720313     -3.002621     -0.897561
  H      -3.767621     -0.635614     -1.567874
  H      -2.727209      0.555769      2.421280
  H      -7.838888     -7.218324      4.003704
  H      -9.881076     -6.499527      5.218496
  H      -8.790444     -2.382419      4.692582
  H      -0.483836     -6.734093      5.617219
  H       0.648309     -5.983004      7.655245
  H      -2.545495     -3.242272      8.434551
  N      -4.329787     -6.182641      4.442726
  H      -4.615957     -6.477746      5.381788
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.363446563717
  N      -3.235480     -3.960438      1.526080
  C      -2.874833     -4.847405      0.421516
  C      -2.502483     -6.190782      0.982380
  N      -3.519565     -6.560483      1.976644
  C      -4.785046     -6.968663      1.322037
  C      -5.986907     -6.878920      2.248124
  N      -5.991007     -5.603753      2.955777
  Mo     -4.063320     -4.582646      3.376989
  N      -2.699221     -5.836421      4.543054
  C      -2.114157     -7.060725      3.950963
  C      -3.000822     -7.621210      2.863779
  H      -1.968584     -7.835716      4.717733
  H      -1.116803     -6.809569      3.552763
  H      -3.848240     -8.140623      3.317072
  H      -2.439973     -8.359334      2.264288
  H      -6.890576     -6.916976      1.616650
  H      -6.036365     -7.754061      2.919095
  H      -4.955895     -6.287134      0.479863
  H      -4.682055     -7.989762      0.915535
  H      -2.034827     -4.426848     -0.150102
  H      -3.724423     -4.947542     -0.276367
  H      -1.529376     -6.132807      1.488486
  H      -2.432353     -6.948113      0.182626
  C      -3.218685     -2.621064      1.173591
  C      -3.456586     -2.235265     -0.172649
  C      -3.488287     -0.909230     -0.559970
  C      -3.221190      0.076291      0.395403
  F      -3.278855      1.369352      0.025123
  C      -2.917969     -0.237609      1.702572
  C      -2.902249     -1.581563      2.120008
  C      -2.484793     -1.948023      3.453193
  O      -2.848880     -3.071635      3.964403
  C      -1.617886     -1.142657      4.314187
  F      -1.526719     -1.708600      5.554510
  S      -0.736056      0.190422      3.997505
  C      -7.123349     -5.210760      3.613521
  C      -8.025095     -6.161374      4.157451
  C      -9.151213     -5.771646      4.859126
  C      -9.380802     -4.403933      5.053220
  F     -10.449636     -4.025239      5.786401
  C      -8.555065     -3.435260      4.522982
  C      -7.432953     -3.810583      3.757259
  C      -6.561626     -2.831735      3.150895
  O      -5.327795     -3.110294      2.873023
  C      -6.995883     -1.496870      2.738902
  F      -5.922217     -0.719121      2.421956
  S      -8.494408     -0.901672      2.510590
  C      -2.208520     -5.429172      5.808983
  C      -1.003869     -6.012072      6.259055
  C      -0.354846     -5.592374      7.411430
  C      -0.937838     -4.580366      8.168600
  F      -0.293661     -4.112510      9.255740
  C      -2.153343     -4.036012      7.818610
  C      -2.848286     -4.473591      6.669232
  C      -4.176992     -3.938926      6.436584
  O      -4.733867     -3.899675      5.293918
  C      -5.067528     -3.480748      7.538908
  F      -6.054592     -2.701994      7.024757
  S      -5.110235     -3.882750      9.112015
  H      -3.704457     -2.991419     -0.913745
  H      -3.745459     -0.624307     -1.580471
  H      -2.714577      0.559811      2.412508
  H      -7.813903     -7.223030      4.035854
  H      -9.840987     -6.503634      5.280414
  H      -8.780396     -2.386404      4.700594
  H      -0.506203     -6.763023      5.652829
  H       0.606684     -6.017116      7.700231
  H      -2.560955     -3.231704      8.424821
  N      -4.337668     -6.177810      4.427038
  H      -4.635963     -6.406809      5.381739
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.365038270314
  N      -3.227175     -3.955520      1.513897
  C      -2.885045     -4.846336      0.407591
  C      -2.505731     -6.187312      0.968910
  N      -3.516958     -6.558777      1.967925
  C      -4.784646     -6.974291      1.323214
  C      -5.982930     -6.878975      2.253568
  N      -5.987711     -5.596019      2.945217
  Mo     -4.060928     -4.575645      3.367611
  N      -2.697242     -5.827707      4.539397
  C      -2.104614     -7.045351      3.942095
  C      -2.991651     -7.612082      2.858863
  H      -1.949615     -7.822759      4.704214
  H      -1.110496     -6.783281      3.542349
  H      -3.836066     -8.133142      3.316148
  H      -2.428671     -8.351580      2.263049
  H      -6.888759     -6.925438      1.625441
  H      -6.029473     -7.747385      2.933313
  H      -4.961932     -6.299268      0.477113
  H      -4.681763     -7.997236      0.921709
  H      -2.054378     -4.430496     -0.180837
  H      -3.746659     -4.948513     -0.275211
  H      -1.531396     -6.123939      1.472004
  H      -2.434203     -6.945562      0.170191
  C      -3.210579     -2.617469      1.159472
  C      -3.450079     -2.230975     -0.186395
  C      -3.484079     -0.904668     -0.572633
  C      -3.219373      0.081049      0.383049
  F      -3.281599      1.374285      0.014079
  C      -2.913781     -0.233058      1.689781
  C      -2.894670     -1.577098      2.105350
  C      -2.477805     -1.943242      3.439016
  O      -2.848133     -3.061492      3.954039
  C      -1.606758     -1.139532      4.298383
  F      -1.524712     -1.699414      5.542130
  S      -0.707505      0.179552      3.973773
  C      -7.110645     -5.208083      3.623528
  C      -7.997123     -6.157393      4.192776
  C      -9.113173     -5.764717      4.909213
  C      -9.347910     -4.396188      5.090597
  F     -10.407233     -4.015115      5.836179
  C      -8.537141     -3.429001      4.534758
  C      -7.424743     -3.808528      3.757756
  C      -6.560487     -2.832716      3.135991
  O      -5.327998     -3.107600      2.851292
  C      -7.005173     -1.503508      2.719842
  F      -5.938020     -0.705917      2.432384
  S      -8.510196     -0.936271      2.465305
  C      -2.214881     -5.432681      5.811118
  C      -1.018039     -6.019917      6.275938
  C      -0.386188     -5.604829      7.439550
  C      -0.978475     -4.594618      8.193167
  F      -0.349388     -4.132623      9.291262
  C      -2.189780     -4.049870      7.829738
  C      -2.863416     -4.479829      6.664794
  C      -4.190537     -3.948542      6.423588
  O      -4.730634     -3.868634      5.275156
  C      -5.087027     -3.525443      7.532462
  F      -6.009039     -2.645550      7.063526
  S      -5.181125     -4.052989      9.064888
  H      -3.697660     -2.986501     -0.928048
  H      -3.741967     -0.619752     -1.592829
  H      -2.711907      0.564283      2.400001
  H      -7.784187     -7.219135      4.075867
  H      -9.793397     -6.494922      5.348411
  H      -8.766401     -2.379344      4.702407
  H      -0.512029     -6.769136      5.674376
  H       0.568552     -6.034519      7.742663
  H      -2.608262     -3.249381      8.434352
  N      -4.339318     -6.173785      4.415991
  H      -4.645907     -6.342206      5.382019
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.366364930431
  N      -3.222140     -3.950272      1.502985
  C      -2.901063     -4.845077      0.394363
  C      -2.513890     -6.183482      0.955108
  N      -3.517289     -6.556707      1.961149
  C      -4.787815     -6.981797      1.328770
  C      -5.981162     -6.881398      2.265485
  N      -5.986696     -5.589374      2.939805
  Mo     -4.060606     -4.568541      3.358953
  N      -2.695542     -5.817387      4.535669
  C      -2.093356     -7.026823      3.932009
  C      -2.981984     -7.602327      2.854819
  H      -1.925350     -7.805653      4.689700
  H      -1.104442     -6.751241      3.528323
  H      -3.821552     -8.125899      3.318231
  H      -2.417353     -8.342241      2.261185
  H      -6.890309     -6.937905      1.642776
  H      -6.022298     -7.741748      2.955414
  H      -4.973510     -6.314643      0.478189
  H      -4.684196     -8.007098      0.933896
  H      -2.081025     -4.434354     -0.212283
  H      -3.775951     -4.948570     -0.271285
  H      -1.537459     -6.114533      1.453375
  H      -2.442532     -6.942997      0.157630
  C      -3.201399     -2.613421      1.147870
  C      -3.441669     -2.225432     -0.197666
  C      -3.470169     -0.898890     -0.583473
  C      -3.200270      0.086044      0.371639
  F      -3.258350      1.379546      0.002806
  C      -2.893701     -0.229368      1.677827
  C      -2.880548     -1.573467      2.092681
  C      -2.468566     -1.939747      3.426989
  O      -2.848141     -3.053011      3.945451
  C      -1.593679     -1.138629      4.285296
  F      -1.514045     -1.697883      5.529463
  S      -0.667536      0.158097      3.948548
  C      -7.100568     -5.205314      3.637179
  C      -7.971053     -6.152806      4.231757
  C      -9.077606     -5.756945      4.961685
  C      -9.319594     -4.387854      5.128031
  F     -10.371013     -4.004408      5.883619
  C      -8.524291     -3.422615      4.546815
  C      -7.419667     -3.806444      3.761265
  C      -6.563126     -2.833513      3.124172
  O      -5.332084     -3.104935      2.831643
  C      -7.017251     -1.508665      2.705544
  F      -5.957036     -0.694324      2.441427
  S      -8.527079     -0.970003      2.421782
  C      -2.219442     -5.431631      5.811201
  C      -1.023523     -6.013459      6.283672
  C      -0.408854     -5.600760      7.457439
  C      -1.016866     -4.600259      8.212454
  F      -0.403586     -4.143329      9.321313
  C      -2.229237     -4.063073      7.840989
  C      -2.881197     -4.486968      6.661619
  C      -4.208937     -3.962869      6.410542
  O      -4.729426     -3.842372      5.256065
  C      -5.119707     -3.581159      7.520009
  F      -5.985227     -2.623444      7.099652
  S      -5.283213     -4.244870      8.991242
  H      -3.693034     -2.979312     -0.939601
  H      -3.727059     -0.612990     -1.603569
  H      -2.687447      0.567102      2.387783
  H      -7.755443     -7.214684      4.121685
  H      -9.747159     -6.485262      5.419818
  H      -8.758986     -2.372242      4.702487
  H      -0.505118     -6.754824      5.682688
  H       0.544001     -6.027463      7.770262
  H      -2.663081     -3.272003      8.447808
  N      -4.339068     -6.170398      4.405809
  H      -4.650402     -6.283315      5.379848
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7505.398562874262
  N      -3.216813     -3.946948      1.491652
  C      -2.920551     -4.846067      0.380111
  C      -2.524736     -6.182008      0.939378
  N      -3.517885     -6.556171      1.955278
  C      -4.792052     -6.992161      1.337768
  C      -5.979254     -6.885700      2.282300
  N      -5.984698     -5.583752      2.938088
  Mo     -4.058407     -4.562596      3.349654
  N      -2.690982     -5.807227      4.530491
  C      -2.078012     -7.007427      3.919720
  C      -2.969471     -7.593770      2.850602
  H      -1.893867     -7.786381      4.673430
  H      -1.096105     -6.716809      3.509555
  H      -3.802437     -8.120584      3.322168
  H      -2.403764     -8.333278      2.257638
  H      -6.892544     -6.952944      1.666596
  H      -6.013573     -7.736739      2.983588
  H      -4.987405     -6.334430      0.481941
  H      -4.687787     -8.020503      0.951408
  H      -2.112813     -4.441183     -0.246612
  H      -3.810290     -4.950090     -0.265650
  H      -1.544915     -6.107755      1.430166
  H      -2.456141     -6.943271      0.143393
  C      -3.191017     -2.611156      1.136442
  C      -3.436224     -2.220987     -0.207966
  C      -3.459682     -0.894169     -0.592761
  C      -3.181668      0.089561      0.361535
  F      -3.236214      1.383444     -0.006725
  C      -2.871189     -0.227659      1.666245
  C      -2.862766     -1.572190      2.080054
  C      -2.454410     -1.939103      3.414161
  O      -2.844276     -3.047489      3.935899
  C      -1.573985     -1.142371      4.271263
  F      -1.525963     -1.678311      5.527234
  S      -0.640687      0.147892      3.930708
  C      -7.090186     -5.200396      3.651568
  C      -7.945780     -6.144181      4.271204
  C      -9.043102     -5.743279      5.012944
  C      -9.291901     -4.373602      5.162422
  F     -10.335961     -3.986041      5.926226
  C      -8.510840     -3.412034      4.556190
  C      -7.413193     -3.801778      3.763955
  C      -6.563094     -2.832745      3.112088
  O      -5.334137     -3.102542      2.811670
  C      -7.023128     -1.510742      2.690634
  F      -5.968097     -0.682756      2.450763
  S      -8.534888     -0.996162      2.377232
  C      -2.220906     -5.428586      5.808976
  C      -1.022107     -5.999249      6.285915
  C      -0.427837     -5.591290      7.471994
  C      -1.059118     -4.610114      8.234037
  F      -0.466295     -4.162883      9.357708
  C      -2.274870     -4.084698      7.856050
  C      -2.900405     -4.497712      6.658987
  C      -4.228764     -3.981699      6.395732
  O      -4.726527     -3.820568      5.235250
  C      -5.158735     -3.644148      7.500998
  F      -5.960994     -2.609791      7.143288
  S      -5.386073     -4.429561      8.900632
  H      -3.694416     -2.972761     -0.949607
  H      -3.718461     -0.606751     -1.611920
  H      -2.659175      0.567663      2.375779
  H      -7.727970     -7.206490      4.170249
  H      -9.702176     -6.468480      5.490703
  H      -8.750205     -2.360809      4.698922
  H      -0.487302     -6.727004      5.682347
  H       0.525718     -6.010377      7.792771
  H      -2.730623     -3.311142      8.470275
  N      -4.335332     -6.167712      4.396971
  H      -4.648509     -6.232883      5.376131
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.367824624444
  N      -3.211545     -3.943833      1.480791
  C      -2.940463     -4.846982      0.366572
  C      -2.535731     -6.180538      0.923972
  N      -3.518252     -6.555682      1.949917
  C      -4.796019     -7.002600      1.347820
  C      -5.976684     -6.890028      2.300514
  N      -5.982346     -5.578314      2.937331
  Mo     -4.055685     -4.556874      3.341104
  N      -2.685920     -5.797490      4.525913
  C      -2.062206     -6.988085      3.907618
  C      -2.956537     -7.585183      2.846649
  H      -1.861727     -7.767096      4.657010
  H      -1.087681     -6.682309      3.490953
  H      -3.782707     -8.115240      3.326479
  H      -2.389825     -8.324227      2.254208
  H      -6.894310     -6.968447      1.692383
  H      -6.003616     -7.731417      3.013208
  H      -5.001411     -6.354498      0.486926
  H      -4.691077     -8.033956      0.970057
  H      -2.145749     -4.447826     -0.280144
  H      -3.844800     -4.951418     -0.258712
  H      -1.552443     -6.100988      1.406936
  H      -2.470084     -6.943478      0.129412
  C      -3.181305     -2.609152      1.125476
  C      -3.431910     -2.216914     -0.217724
  C      -3.450893     -0.889852     -0.601548
  C      -3.165042      0.092740      0.351883
  F      -3.216611      1.386978     -0.015816
  C      -2.850239     -0.226176      1.655030
  C      -2.845857     -1.571125      2.067809
  C      -2.440216     -1.938546      3.401466
  O      -2.839719     -3.042069      3.926734
  C      -1.553910     -1.146005      4.256798
  F      -1.536497     -1.657537      5.523672
  S      -0.614166      0.137956      3.911449
  C      -7.079047     -5.194940      3.666411
  C      -7.920813     -6.134403      4.309969
  C      -9.010133     -5.728124      5.062394
  C      -9.264602     -4.357773      5.195233
  F     -10.301623     -3.965033      5.966092
  C      -8.496599     -3.400751      4.565239
  C      -7.405785     -3.796714      3.767087
  C      -6.562269     -2.831661      3.101020
  O      -5.335575     -3.100201      2.792635
  C      -7.027807     -1.512560      2.676363
  F      -5.978433     -0.671210      2.461085
  S      -8.540303     -1.021729      2.332803
  C      -2.221691     -5.425763      5.807127
  C      -1.020101     -5.984839      6.288880
  C      -0.446683     -5.581775      7.487071
  C      -1.101536     -4.620530      8.255440
  F      -0.529538     -4.183287      9.393584
  C      -2.320565     -4.107272      7.870497
  C      -2.919178     -4.508864      6.656258
  C      -4.248033     -4.001006      6.380176
  O      -4.722284     -3.798975      5.215315
  C      -5.197553     -3.708258      7.478997
  F      -5.936676     -2.606877      7.195182
  S      -5.489434     -4.608215      8.793573
  H      -3.696760     -2.966676     -0.958971
  H      -3.711835     -0.601014     -1.619723
  H      -2.632560      0.568062      2.364050
  H      -7.700951     -7.197051      4.217793
  H      -9.660853     -6.450621      5.559254
  H      -8.740417     -2.348788      4.695097
  H      -0.468768     -6.698667      5.683232
  H       0.507427     -5.993063      7.816087
  H      -2.798422     -3.351856      8.491382
  N      -4.330438     -6.165020      4.388477
  H      -4.644947     -6.181971      5.370578
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.368168275734
  N      -3.207306     -3.939349      1.470505
  C      -2.963174     -4.846586      0.353592
  C      -2.548178     -6.177364      0.908605
  N      -3.518196     -6.553053      1.946698
  C      -4.799354     -7.013188      1.361183
  C      -5.973273     -6.894887      2.322276
  N      -5.979348     -5.573173      2.940298
  Mo     -4.052825     -4.549454      3.332199
  N      -2.678648     -5.783224      4.520463
  C      -2.042423     -6.963433      3.895113
  C      -2.939999     -7.573916      2.844005
  H      -1.822729     -7.740338      4.641283
  H      -1.077123     -6.641130      3.469692
  H      -3.757493     -8.108211      3.333791
  H      -2.372302     -8.311380      2.250786
  H      -6.895497     -6.985033      1.722644
  H      -5.991214     -7.725976      3.046696
  H      -5.015952     -6.376188      0.494627
  H      -4.692206     -8.047924      0.993727
  H      -2.182946     -4.453048     -0.313859
  H      -3.882647     -4.951612     -0.249335
  H      -1.560571     -6.092081      1.381639
  H      -2.487177     -6.942537      0.115923
  C      -3.172177     -2.605883      1.115133
  C      -3.431012     -2.212265     -0.226537
  C      -3.445731     -0.885277     -0.610153
  C      -3.149764      0.096535      0.341393
  F      -3.199130      1.390951     -0.026406
  C      -2.828571     -0.223411      1.642496
  C      -2.827123     -1.568731      2.055354
  C      -2.425142     -1.936204      3.388904
  O      -2.834898     -3.035572      3.917431
  C      -1.532947     -1.149758      4.243884
  F      -1.505114     -1.673715      5.505269
  S      -0.545489      0.093313      3.883730
  C      -7.067946     -5.188468      3.682793
  C      -7.894656     -6.122894      4.351796
  C      -8.975152     -5.710854      5.116090
  C      -9.236649     -4.340066      5.230114
  F     -10.266279     -3.941534      6.008086
  C      -8.483104     -3.388437      4.574657
  C      -7.398928     -3.790673      3.770847
  C      -6.562876     -2.829492      3.090134
  O      -5.338569     -3.096967      2.773389
  C      -7.032727     -1.512191      2.663173
  F      -5.988706     -0.658802      2.472664
  S      -8.544827     -1.041558      2.293947
  C      -2.221881     -5.416243      5.804379
  C      -1.014521     -5.958070      6.288711
  C      -0.465447     -5.562756      7.501163
  C      -1.150841     -4.631056      8.279838
  F      -0.603679     -4.207568      9.435192
  C      -2.375264     -4.134416      7.888799
  C      -2.943208     -4.520860      6.655612
  C      -4.272801     -4.023375      6.363786
  O      -4.720278     -3.781664      5.194331
  C      -5.247001     -3.776281      7.449706
  F      -5.940688     -2.631720      7.233962
  S      -5.614883     -4.788729      8.657177
  H      -3.704877     -2.960331     -0.966206
  H      -3.711106     -0.595401     -1.626902
  H      -2.604897      0.570198      2.350282
  H      -7.671705     -7.185776      4.270467
  H      -9.615549     -6.430188      5.634656
  H      -8.731839     -2.335920      4.690853
  H      -0.442557     -6.651562      5.678044
  H       0.491787     -5.961107      7.837010
  H      -2.880361     -3.404421      8.519303
  N      -4.322420     -6.159529      4.381663
  H      -4.635857     -6.141820      5.365267
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.368251271040
  N      -3.213117     -3.937510      1.471583
  C      -2.967604     -4.844905      0.354248
  C      -2.551615     -6.175499      0.908419
  N      -3.518328     -6.549492      1.950829
  C      -4.799176     -7.013338      1.365734
  C      -5.973859     -6.898047      2.326162
  N      -5.979597     -5.578458      2.951245
  Mo     -4.053747     -4.548320      3.331410
  N      -2.673689     -5.775095      4.517145
  C      -2.036107     -6.955778      3.894476
  C      -2.934302     -7.570373      2.846043
  H      -1.812386     -7.727749      4.644836
  H      -1.073247     -6.633352      3.463958
  H      -3.748500     -8.107331      3.338247
  H      -2.366503     -8.304873      2.249460
  H      -6.895917     -6.986245      1.726245
  H      -5.989903     -7.731142      3.048207
  H      -5.016581     -6.378026      0.497972
  H      -4.689179     -8.048805      1.000976
  H      -2.186462     -4.450039     -0.311344
  H      -3.886396     -4.950525     -0.249669
  H      -1.561924     -6.091061      1.377149
  H      -2.495570     -6.941718      0.116460
  C      -3.175127     -2.603949      1.116723
  C      -3.437702     -2.210737     -0.224546
  C      -3.445490     -0.884463     -0.610265
  C      -3.136890      0.096692      0.338366
  F      -3.177065      1.390760     -0.032201
  C      -2.814042     -0.223294      1.638684
  C      -2.821663     -1.568136      2.055071
  C      -2.423093     -1.935224      3.389071
  O      -2.834409     -3.036046      3.916930
  C      -1.532810     -1.149454      4.245701
  F      -1.463983     -1.710418      5.489110
  S      -0.509712      0.061026      3.873408
  C      -7.073563     -5.189828      3.682963
  C      -7.902118     -6.124009      4.350721
  C      -8.982534     -5.712613      5.116643
  C      -9.244173     -4.341582      5.228793
  F     -10.274116     -3.941757      6.005788
  C      -8.489667     -3.390459      4.573621
  C      -7.403601     -3.791618      3.771516
  C      -6.568112     -2.828841      3.092906
  O      -5.343858     -3.096745      2.775879
  C      -7.033861     -1.507558      2.669857
  F      -5.985229     -0.663069      2.466315
  S      -8.545441     -1.023219      2.317400
  C      -2.220554     -5.402213      5.800664
  C      -1.005051     -5.933268      6.275727
  C      -0.458670     -5.546481      7.492209
  C      -1.156057     -4.636076      8.284214
  F      -0.612989     -4.221377      9.444951
  C      -2.385257     -4.145787      7.899143
  C      -2.952068     -4.524531      6.663190
  C      -4.280983     -4.026899      6.368607
  O      -4.727993     -3.797431      5.195069
  C      -5.265085     -3.771079      7.446072
  F      -5.986119     -2.651781      7.195198
  S      -5.634058     -4.767907      8.666321
  H      -3.719796     -2.958490     -0.961624
  H      -3.713722     -0.594140     -1.626265
  H      -2.582399      0.569942      2.344643
  H      -7.677495     -7.186884      4.272469
  H      -9.620909     -6.431854      5.637945
  H      -8.737390     -2.337761      4.690697
  H      -0.426507     -6.612165      5.654576
  H       0.506347     -5.932969      7.820015
  H      -2.896430     -3.428487      8.538646
  N      -4.314050     -6.154542      4.385917
  H      -4.618762     -6.189229      5.371206
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.368934781532
  N      -3.210134     -3.934473      1.460194
  C      -2.993291     -4.845995      0.340289
  C      -2.566815     -6.174397      0.890579
  N      -3.518863     -6.548480      1.946714
  C      -4.803589     -7.025618      1.380351
  C      -5.970680     -6.904730      2.349939
  N      -5.976850     -5.576243      2.957558
  Mo     -4.050276     -4.543105      3.322228
  N      -2.665678     -5.762506      4.510780
  C      -2.016356     -6.932263      3.880276
  C      -2.917219     -7.560130      2.841823
  H      -1.773078     -7.701784      4.627183
  H      -1.063377     -6.593517      3.440665
  H      -3.722027     -8.102163      3.343789
  H      -2.348028     -8.292420      2.244073
  H      -6.897303     -7.003985      1.758663
  H      -5.977433     -7.728151      3.082664
  H      -5.032764     -6.402278      0.506732
  H      -4.692024     -8.064675      1.026530
  H      -2.227699     -4.456876     -0.346426
  H      -3.927420     -4.951813     -0.239930
  H      -1.571979     -6.085170      1.347402
  H      -2.517411     -6.942688      0.100299
  C      -3.165869     -2.602143      1.105563
  C      -3.437013     -2.206000     -0.233766
  C      -3.435852     -0.879827     -0.619080
  C      -3.110601      0.098988      0.327005
  F      -3.141570      1.393310     -0.044163
  C      -2.781462     -0.223706      1.624725
  C      -2.799344     -1.568750      2.041477
  C      -2.403631     -1.936826      3.374421
  O      -2.826395     -3.032279      3.906073
  C      -1.506672     -1.156092      4.228688
  F      -1.480990     -1.678624      5.490130
  S      -0.486992      0.056523      3.854607
  C      -7.063230     -5.184593      3.700396
  C      -7.877848     -6.112828      4.392278
  C      -8.949574     -5.695138      5.169415
  C      -9.217032     -4.323826      5.263234
  F     -10.239534     -3.916931      6.046562
  C      -8.475942     -3.378982      4.583619
  C      -7.396448     -3.786748      3.776335
  C      -6.568205     -2.827812      3.083626
  O      -5.347007     -3.095097      2.757040
  C      -7.037470     -1.507346      2.658848
  F      -5.993376     -0.653205      2.476547
  S      -8.548160     -1.040631      2.282736
  C      -2.221278     -5.394154      5.797189
  C      -0.999557     -5.907025      6.274038
  C      -0.477251     -5.530954      7.504613
  C      -1.205008     -4.654165      8.307535
  F      -0.686288     -4.256365      9.485168
  C      -2.439259     -4.180007      7.916883
  C      -2.976640     -4.540640      6.662915
  C      -4.304494     -4.050203      6.351555
  O      -4.723904     -3.781804      5.174393
  C      -5.316056     -3.836752      7.412176
  F      -5.977729     -2.667870      7.245353
  S      -5.749455     -4.925405      8.526477
  H      -3.731401     -2.950854     -0.968998
  H      -3.708394     -0.587065     -1.633269
  H      -2.537650      0.567462      2.329168
  H      -7.650483     -7.175881      4.324620
  H      -9.577826     -6.410110      5.711446
  H      -8.728011     -2.325799      4.687359
  H      -0.400491     -6.562502      5.646750
  H       0.491529     -5.903003      7.838147
  H      -2.976027     -3.489639      8.565511
  N      -4.300738     -6.150342      4.380835
  H      -4.601046     -6.158537      5.369277
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.369189210373
  N      -3.203495     -3.933674      1.453030
  C      -3.008423     -4.847044      0.330806
  C      -2.576665     -6.175769      0.875772
  N      -3.516321     -6.549697      1.943247
  C      -4.804470     -7.036012      1.392611
  C      -5.965899     -6.910374      2.369046
  N      -5.973371     -5.577285      2.964264
  Mo     -4.045167     -4.542661      3.316501
  N      -2.660327     -5.757397      4.508540
  C      -2.001141     -6.917577      3.871203
  C      -2.901001     -7.553746      2.837441
  H      -1.744762     -7.686410      4.614460
  H      -1.054624     -6.566592      3.427121
  H      -3.698357     -8.102792      3.343928
  H      -2.327883     -8.281969      2.238581
  H      -6.895290     -7.017293      1.783315
  H      -5.966456     -7.727737      3.108729
  H      -5.041699     -6.422628      0.514011
  H      -4.693085     -8.078182      1.047854
  H      -2.253515     -4.461825     -0.369754
  H      -3.953015     -4.951057     -0.232961
  H      -1.576889     -6.086282      1.321804
  H      -2.535420     -6.944414      0.085497
  C      -3.159259     -2.602224      1.099025
  C      -3.442803     -2.203052     -0.237343
  C      -3.445156     -0.876488     -0.619756
  C      -3.114164      0.100862      0.326228
  F      -3.150050      1.396000     -0.042299
  C      -2.775356     -0.224105      1.620595
  C      -2.786617     -1.570599      2.034513
  C      -2.385709     -1.942108      3.365234
  O      -2.814304     -3.033528      3.898402
  C      -1.479510     -1.169886      4.218325
  F      -1.497673     -1.656822      5.493482
  S      -0.464023      0.047440      3.848178
  C      -7.055161     -5.179870      3.710229
  C      -7.864395     -6.102290      4.415040
  C      -8.931564     -5.678984      5.196042
  C      -9.197692     -4.306981      5.280460
  F     -10.214856     -3.892655      6.066862
  C      -8.461290     -3.367560      4.587867
  C      -7.387346     -3.781516      3.776782
  C      -6.561663     -2.826215      3.075004
  O      -5.344060     -3.095099      2.740794
  C      -7.031263     -1.506472      2.645489
  F      -5.988299     -0.649888      2.472429
  S      -8.540902     -1.046659      2.257606
  C      -2.222778     -5.391191      5.796877
  C      -0.996778     -5.892066      6.275760
  C      -0.490467     -5.524861      7.515462
  C      -1.238261     -4.671560      8.325633
  F      -0.736723     -4.287912      9.515324
  C      -2.474297     -4.206291      7.930240
  C      -2.992756     -4.552785      6.664273
  C      -4.315605     -4.060776      6.339548
  O      -4.715836     -3.768858      5.161145
  C      -5.347509     -3.866615      7.386188
  F      -5.964194     -2.669351      7.274550
  S      -5.829280     -5.004037      8.428856
  H      -3.744631     -2.946466     -0.970998
  H      -3.726607     -0.581492     -1.630793
  H      -2.528651      0.565663      2.325156
  H      -7.637244     -7.165753      4.353492
  H      -9.556321     -6.389494      5.748091
  H      -8.713454     -2.313784      4.684472
  H      -0.384382     -6.530834      5.644184
  H       0.480749     -5.887053      7.852547
  H      -3.025491     -3.531199      8.583141
  N      -4.290435     -6.147020      4.380097
  H      -4.586627     -6.142783      5.370354
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.369251116127
  N      -3.204641     -3.932422      1.450335
  C      -3.013382     -4.845994      0.327706
  C      -2.579580     -6.174895      0.871205
  N      -3.515605     -6.548839      1.941935
  C      -4.804432     -7.037314      1.394554
  C      -5.964833     -6.912367      2.372431
  N      -5.972920     -5.579898      2.967709
  Mo     -4.045128     -4.543874      3.314507
  N      -2.659888     -5.754792      4.507577
  C      -1.998871     -6.913495      3.869946
  C      -2.897722     -7.550923      2.836577
  H      -1.740487     -7.681833      4.613050
  H      -1.053364     -6.560661      3.425169
  H      -3.693770     -8.101843      3.343353
  H      -2.322964     -8.278137      2.238093
  H      -6.894621     -7.020267      1.787426
  H      -5.963670     -7.730117      3.111778
  H      -5.043302     -6.425665      0.515101
  H      -4.692676     -8.079978      1.051326
  H      -2.260754     -4.460750     -0.375342
  H      -3.959855     -4.950490     -0.233005
  H      -1.578123     -6.085846      1.313627
  H      -2.541469     -6.943485      0.080776
  C      -3.160834     -2.600850      1.097278
  C      -3.445491     -2.199465     -0.238247
  C      -3.444511     -0.872488     -0.619246
  C      -3.107442      0.102854      0.326769
  F      -3.137669      1.398371     -0.041093
  C      -2.767348     -0.224563      1.620141
  C      -2.784654     -1.571092      2.033150
  C      -2.382118     -1.944560      3.362840
  O      -2.811258     -3.035235      3.895936
  C      -1.475191     -1.171767      4.214664
  F      -1.491939     -1.656513      5.490622
  S      -0.462684      0.046959      3.840921
  C      -7.053534     -5.181155      3.713795
  C      -7.861620     -6.102761      4.421009
  C      -8.927134     -5.678968      5.203928
  C      -9.192182     -4.306699      5.288003
  F     -10.207016     -3.890806      6.076593
  C      -8.457073     -3.368030      4.592866
  C      -7.385344     -3.782698      3.779356
  C      -6.561986     -2.828114      3.073688
  O      -5.345619     -3.097152      2.735335
  C      -7.033815     -1.509335      2.642877
  F      -5.991152     -0.654852      2.459147
  S      -8.544806     -1.051044      2.258116
  C      -2.224095     -5.387919      5.796497
  C      -0.997546     -5.886868      6.276352
  C      -0.495333     -5.523398      7.518681
  C      -1.248272     -4.676591      8.331119
  F      -0.751657     -4.298139      9.524541
  C      -2.483936     -4.212185      7.934031
  C      -2.997921     -4.554106      6.664824
  C      -4.318659     -4.061319      6.336457
  O      -4.715106     -3.767550      5.157333
  C      -5.355358     -3.865146      7.379272
  F      -5.963153     -2.663915      7.271674
  S      -5.847767     -5.005853      8.413532
  H      -3.750045     -2.941590     -0.972096
  H      -3.726511     -0.575399     -1.629512
  H      -2.514417      0.563346      2.324902
  H      -7.634318     -7.166221      4.359820
  H      -9.551181     -6.389052      5.757691
  H      -8.709117     -2.314184      4.689203
  H      -0.382093     -6.521301      5.643347
  H       0.476443     -5.883377      7.856517
  H      -3.037999     -3.540127      8.587745
  N      -4.286390     -6.147896      4.380133
  H      -4.579063     -6.150997      5.371488
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.369321303756
  N      -3.203662     -3.931169      1.445102
  C      -3.018862     -4.844440      0.321852
  C      -2.582063     -6.173859      0.862787
  N      -3.511623     -6.547760      1.939199
  C      -4.801582     -7.040096      1.397218
  C      -5.960733     -6.916373      2.377003
  N      -5.971120     -5.585263      2.971551
  Mo     -4.044337     -4.548548      3.310771
  N      -2.661620     -5.752904      4.507468
  C      -1.992930     -6.905828      3.867858
  C      -2.888298     -7.545881      2.833994
  H      -1.729604     -7.673891      4.609552
  H      -1.049679     -6.546849      3.423011
  H      -3.681159     -8.102629      3.339859
  H      -2.308546     -8.269372      2.235784
  H      -6.890650     -7.026898      1.792481
  H      -5.956774     -7.735069      3.115671
  H      -5.042806     -6.431501      0.516226
  H      -4.689059     -8.083595      1.056630
  H      -2.269585     -4.458969     -0.384788
  H      -3.967988     -4.949663     -0.234566
  H      -1.577468     -6.086589      1.298551
  H      -2.550310     -6.942137      0.071884
  C      -3.162793     -2.599538      1.093884
  C      -3.451858     -2.194054     -0.239357
  C      -3.451895     -0.865821     -0.615953
  C      -3.110688      0.106306      0.331879
  F      -3.141107      1.403019     -0.031908
  C      -2.765505     -0.225521      1.622874
  C      -2.782478     -1.573012      2.031321
  C      -2.373909     -1.951451      3.358743
  O      -2.802048     -3.041162      3.890982
  C      -1.461649     -1.180998      4.207704
  F      -1.474448     -1.665310      5.483719
  S      -0.446201      0.033479      3.827717
  C      -7.049159     -5.183341      3.717410
  C      -7.856782     -6.103009      4.427903
  C      -8.918388     -5.677549      5.214697
  C      -9.178865     -4.304401      5.299961
  F     -10.188166     -3.884654      6.093573
  C      -8.444908     -3.367526      4.600885
  C      -7.378382     -3.784315      3.782053
  C      -6.559269     -2.832196      3.067695
  O      -5.345412     -3.102152      2.721027
  C      -7.036467     -1.516210      2.633766
  F      -5.996677     -0.661025      2.438640
  S      -8.554040     -1.053276      2.280041
  C      -2.229418     -5.385026      5.797914
  C      -1.004265     -5.884512      6.281662
  C      -0.508372     -5.527142      7.527886
  C      -1.267154     -4.686115      8.341556
  F      -0.777775     -4.314789      9.540156
  C      -2.499812     -4.219234      7.939601
  C      -3.007812     -4.555105      6.665770
  C      -4.322566     -4.056919      6.329830
  O      -4.712081     -3.762342      5.149208
  C      -5.366799     -3.849239      7.365956
  F      -5.958611     -2.642161      7.254894
  S      -5.886841     -4.990229      8.386852
  H      -3.758890     -2.934599     -0.973800
  H      -3.737770     -0.564819     -1.623921
  H      -2.508059      0.559427      2.329464
  H      -7.630507     -7.166637      4.365853
  H      -9.542625     -6.386407      5.770234
  H      -8.695249     -2.313330      4.698000
  H      -0.385579     -6.514979      5.647879
  H       0.462692     -5.886421      7.868323
  H      -3.055484     -3.547100      8.591966
  N      -4.283195     -6.148387      4.382708
  H      -4.570243     -6.164565      5.375492
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.369430866756
  N      -3.203022     -3.930651      1.447313
  C      -3.013392     -4.844389      0.325278
  C      -2.577901     -6.173056      0.869196
  N      -3.513101     -6.546857      1.940660
  C      -4.801934     -7.035731      1.393500
  C      -5.961936     -6.911406      2.371931
  N      -5.971129     -5.579458      2.965698
  Mo     -4.044157     -4.546616      3.312789
  N      -2.663319     -5.755237      4.507949
  C      -1.998537     -6.912024      3.870076
  C      -2.895737     -7.548446      2.835697
  H      -1.739718     -7.680822      4.612494
  H      -1.053138     -6.557276      3.426460
  H      -3.692085     -8.100070      3.341436
  H      -2.319674     -8.275324      2.237982
  H      -6.891710     -7.020951      1.787063
  H      -5.959359     -7.729580      3.111133
  H      -5.040967     -6.424012      0.514154
  H      -4.689854     -8.078346      1.050224
  H      -2.261875     -4.459058     -0.379038
  H      -3.960472     -4.950401     -0.234331
  H      -1.575944     -6.084093      1.310565
  H      -2.540822     -6.941778      0.078912
  C      -3.162065     -2.599109      1.095167
  C      -3.451093     -2.195065     -0.238298
  C      -3.455839     -0.866742     -0.615012
  C      -3.121783      0.106765      0.333721
  F      -3.160007      1.403487     -0.029096
  C      -2.776694     -0.223597      1.625314
  C      -2.785290     -1.571376      2.032846
  C      -2.376839     -1.948668      3.361056
  O      -2.803579     -3.039159      3.893353
  C      -1.463856     -1.179060      4.209874
  F      -1.471829     -1.669507      5.483648
  S      -0.441243      0.029296      3.829743
  C      -7.048572     -5.180474      3.713933
  C      -7.855263     -6.101839      4.423585
  C      -8.916605     -5.677810      5.211499
  C      -9.178790     -4.304967      5.298151
  F     -10.188440     -3.887560      6.092546
  C      -8.446140     -3.366713      4.599747
  C      -7.379377     -3.781974      3.780380
  C      -6.558894     -2.829267      3.069136
  O      -5.343373     -3.098440      2.726518
  C      -7.035153     -1.512906      2.636468
  F      -5.992171     -0.666568      2.419931
  S      -8.546147     -1.063513      2.239952
  C      -2.229515     -5.389080      5.799023
  C      -1.005886     -5.891365      6.282881
  C      -0.506544     -5.530020      7.526773
  C      -1.260021     -4.681014      8.337025
  F      -0.766048     -4.303519      9.531748
  C      -2.492802     -4.213371      7.935931
  C      -3.004199     -4.553865      6.664830
  C      -4.321337     -4.058535      6.331841
  O      -4.712515     -3.763274      5.151892
  C      -5.362889     -3.857678      7.370367
  F      -5.952168     -2.647457      7.271430
  S      -5.864308     -4.995852      8.403646
  H      -3.755059     -2.936613     -0.973001
  H      -3.741503     -0.567077     -1.623448
  H      -2.526512      0.562771      2.332688
  H      -7.628487     -7.165262      4.360166
  H      -9.539675     -6.387913      5.767343
  H      -8.696664     -2.312723      4.698696
  H      -0.390267     -6.527024      5.651294
  H       0.462957     -5.892885      7.867846
  H      -3.046714     -3.538964      8.587470
  N      -4.284819     -6.147928      4.383913
  H      -4.574167     -6.154639      5.376176
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.369481743669
  N      -3.204069     -3.931532      1.449710
  C      -3.006679     -4.846548      0.329701
  C      -2.572911     -6.173617      0.878667
  N      -3.516014     -6.547100      1.943292
  C      -4.803034     -7.031907      1.389161
  C      -5.964254     -6.906974      2.365487
  N      -5.971974     -5.573500      2.958699
  Mo     -4.044428     -4.543521      3.315640
  N      -2.663178     -5.757335      4.508722
  C      -2.006658     -6.920937      3.873975
  C      -2.907096     -7.553130      2.839448
  H      -1.754579     -7.690272      4.618048
  H      -1.058235     -6.573283      3.431536
  H      -3.708628     -8.096463      3.345614
  H      -2.337044     -8.285623      2.242862
  H      -6.893759     -7.015113      1.780073
  H      -5.963848     -7.723892      3.105747
  H      -5.039426     -6.416315      0.511915
  H      -4.691155     -8.073326      1.042432
  H      -2.251964     -4.461701     -0.371376
  H      -3.950630     -4.953995     -0.234596
  H      -1.575049     -6.081078      1.328292
  H      -2.527334     -6.943609      0.089951
  C      -3.160563     -2.600297      1.095491
  C      -3.445702     -2.199451     -0.239688
  C      -3.450046     -0.871833     -0.619438
  C      -3.120081      0.104005      0.328197
  F      -3.158671      1.399901     -0.037256
  C      -2.778767     -0.223206      1.621706
  C      -2.787330     -1.570231      2.031997
  C      -2.382465     -1.943620      3.361726
  O      -2.808455     -3.034617      3.895720
  C      -1.472550     -1.170700      4.210178
  F      -1.481119     -1.659511      5.484678
  S      -0.454184      0.041127      3.830522
  C      -7.050537     -5.178712      3.709322
  C      -7.856285     -6.102322      4.417255
  C      -8.919408     -5.680086      5.204236
  C      -9.186210     -4.308055      5.290111
  F     -10.199596     -3.894476      6.081753
  C      -8.454303     -3.367938      4.593738
  C      -7.383882     -3.781038      3.777893
  C      -6.560810     -2.826540      3.073183
  O      -5.342864     -3.093896      2.737455
  C      -7.035389     -1.508964      2.643677
  F      -5.994927     -0.651073      2.460923
  S      -8.545027     -1.059284      2.242766
  C      -2.225773     -5.392117      5.798968
  C      -1.002693     -5.896013      6.281399
  C      -0.498099     -5.528337      7.521717
  C      -1.245080     -4.670595      8.328292
  F      -0.744512     -4.284762      9.517587
  C      -2.479572     -4.204050      7.929917
  C      -2.995868     -4.551076      6.663064
  C      -4.318229     -4.060996      6.335802
  O      -4.713469     -3.764763      5.156841
  C      -5.354066     -3.872012      7.379590
  F      -5.961354     -2.669039      7.280233
  S      -5.841656     -5.015931      8.412514
  H      -3.746687     -2.942327     -0.974272
  H      -3.731696     -0.575040     -1.629894
  H      -2.532497      0.565351      2.327992
  H      -7.628460     -7.165486      4.353385
  H      -9.540991     -6.391498      5.759877
  H      -8.706671     -2.314316      4.692357
  H      -0.390751     -6.537727      5.652413
  H       0.470408     -5.894222      7.862517
  H      -3.032216     -3.528853      8.581658
  N      -4.286906     -6.147700      4.382725
  H      -4.580014     -6.140541      5.374007
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.077475408385
  N      -3.206123     -3.931728      1.451463
  C      -2.997476     -4.848511      0.334973
  C      -2.564674     -6.172706      0.891551
  N      -3.518502     -6.546260      1.946467
  C      -4.802894     -7.025713      1.382662
  C      -5.965346     -6.900504      2.356909
  N      -5.972952     -5.565197      2.947549
  Mo     -4.045159     -4.541367      3.319359
  N      -2.666919     -5.761870      4.510433
  C      -2.017654     -6.932515      3.879307
  C      -2.920915     -7.558362      2.843436
  H      -1.773757     -7.702602      4.625304
  H      -1.065395     -6.592462      3.439384
  H      -3.729311     -8.091409      3.349183
  H      -2.358138     -8.297547      2.248206
  H      -6.894592     -7.009208      1.771296
  H      -5.965735     -7.715445      3.099230
  H      -5.035763     -6.404796      0.508404
  H      -4.691206     -8.065473      1.031133
  H      -2.238838     -4.463580     -0.361757
  H      -3.936890     -4.959671     -0.235874
  H      -1.572844     -6.073981      1.352952
  H      -2.506291     -6.944626      0.105521
  C      -3.160819     -2.601086      1.094831
  C      -3.442283     -2.203329     -0.241805
  C      -3.447944     -0.876169     -0.623753
  C      -3.123699      0.101718      0.323506
  F      -3.164583      1.397035     -0.043557
  C      -2.785008     -0.222813      1.618606
  C      -2.791438     -1.569251      2.030494
  C      -2.386782     -1.939922      3.361158
  O      -2.809850     -3.031079      3.897156
  C      -1.477328     -1.163947      4.207124
  F      -1.483888     -1.650437      5.482566
  S      -0.463020      0.050224      3.824564
  C      -7.050999     -5.176160      3.702557
  C      -7.854143     -6.102962      4.409500
  C      -8.917477     -5.683857      5.198118
  C      -9.189619     -4.312808      5.284226
  F     -10.205448     -3.903831      6.075106
  C      -8.460324     -3.369927      4.589165
  C      -7.387103     -3.779548      3.775163
  C      -6.561918     -2.822879      3.076805
  O      -5.341374     -3.087346      2.748414
  C      -7.035449     -1.504424      2.650363
  F      -5.998398     -0.635250      2.503762
  S      -8.542886     -1.055797      2.240566
  C      -2.225068     -5.396782      5.799914
  C      -1.003449     -5.904091      6.281046
  C      -0.492082     -5.529320      7.516808
  C      -1.230188     -4.659429      8.318166
  F      -0.721356     -4.263512      9.500585
  C      -2.465914     -4.192759      7.922663
  C      -2.988725     -4.547419      6.661087
  C      -4.315647     -4.062487      6.339455
  O      -4.713118     -3.764001      5.161469
  C      -5.347425     -3.884810      7.387437
  F      -5.972930     -2.690090      7.286137
  S      -5.821970     -5.033518      8.421069
  H      -3.738606     -2.947985     -0.976519
  H      -3.725190     -0.581841     -1.636140
  H      -2.543392      0.567669      2.324300
  H      -7.624737     -7.165589      4.343459
  H      -9.535951     -6.397382      5.754755
  H      -8.715029     -2.316979      4.688954
  H      -0.397415     -6.554702      5.655467
  H       0.474235     -5.900523      7.858018
  H      -3.016322     -3.515714      8.574363
  N      -4.291487     -6.145585      4.386519
  H      -4.587050     -6.127407      5.377099
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.370457982616
  N      -3.213954     -3.932927      1.455623
  C      -2.977361     -4.853726      0.348032
  C      -2.546039     -6.170390      0.923458
  N      -3.524900     -6.544286      1.954870
  C      -4.802631     -7.011443      1.368366
  C      -5.967846     -6.883894      2.337693
  N      -5.974995     -5.543165      2.919442
  Mo     -4.048636     -4.536900      3.328024
  N      -2.677093     -5.771227      4.512742
  C      -2.042243     -6.958097      3.890393
  C      -2.952605     -7.570342      2.852528
  H      -1.816359     -7.728544      4.641490
  H      -1.082086     -6.634486      3.456093
  H      -3.775712     -8.079446      3.358265
  H      -2.407557     -8.324418      2.259643
  H      -6.896693     -6.995301      1.752284
  H      -5.969789     -7.692443      3.086820
  H      -5.027371     -6.378651      0.500998
  H      -4.691147     -8.047323      1.006260
  H      -2.209832     -4.468038     -0.338312
  H      -3.905571     -4.974918     -0.238226
  H      -1.569601     -6.055628      1.412818
  H      -2.456241     -6.947177      0.145171
  C      -3.163709     -2.603233      1.093637
  C      -3.436187     -2.212200     -0.245899
  C      -3.442250     -0.885939     -0.633022
  C      -3.129481      0.095727      0.313139
  F      -3.172746      1.389845     -0.057397
  C      -2.797453     -0.223478      1.612007
  C      -2.801413     -1.568342      2.027251
  C      -2.397450     -1.933778      3.360415
  O      -2.814212     -3.024941      3.900307
  C      -1.487593     -1.153165      4.200485
  F      -1.489146     -1.635538      5.477646
  S      -0.480098      0.064359      3.811241
  C      -7.051480     -5.168241      3.684480
  C      -7.849531     -6.102524      4.388919
  C      -8.913222     -5.690692      5.182414
  C      -9.197055     -4.321670      5.269595
  F     -10.218013     -3.923127      6.059029
  C      -8.473603     -3.372666      4.577803
  C      -7.394361     -3.774305      3.768120
  C      -6.564775     -2.813455      3.085389
  O      -5.338735     -3.072531      2.775175
  C      -7.034776     -1.492774      2.666792
  F      -6.009429     -0.599037      2.609559
  S      -8.537060     -1.045755      2.238009
  C      -2.223966     -5.405323      5.801170
  C      -1.004556     -5.917587      6.277968
  C      -0.477353     -5.525325      7.502491
  C      -1.195955     -4.628822      8.291035
  F      -0.667978     -4.208277      9.456205
  C      -2.436059     -4.164679      7.903227
  C      -2.973712     -4.538456      6.654858
  C      -4.312478     -4.069585      6.346873
  O      -4.714732     -3.767072      5.170382
  C      -5.333696     -3.921113      7.403939
  F      -6.008007     -2.750396      7.297047
  S      -5.772396     -5.082108      8.440030
  H      -3.722354     -2.960360     -0.981003
  H      -3.707916     -0.596821     -1.649849
  H      -2.564993      0.570806      2.316176
  H      -7.616978     -7.163756      4.317332
  H      -9.525347     -6.409903      5.742473
  H      -8.733130     -2.321240      4.680796
  H      -0.411630     -6.587885      5.660858
  H       0.484187     -5.907246      7.844770
  H      -2.982973     -3.485516      8.555511
  N      -4.298343     -6.150431      4.403217
  H      -4.597565     -6.102309      5.392757
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.371645353672
  N      -3.205342     -3.937732      1.462718
  C      -2.935553     -4.860575      0.364318
  C      -2.513249     -6.173276      0.956051
  N      -3.521294     -6.544246      1.958832
  C      -4.794360     -6.981240      1.341171
  C      -5.967008     -6.859842      2.300797
  N      -5.970681     -5.528457      2.902107
  Mo     -4.041344     -4.539688      3.338954
  N      -2.689058     -5.792916      4.527018
  C      -2.078340     -6.999919      3.913171
  C      -2.990360     -7.587565      2.861141
  H      -1.884803     -7.775753      4.667606
  H      -1.103355     -6.702363      3.494156
  H      -3.835234     -8.072213      3.354568
  H      -2.458718     -8.356779      2.275553
  H      -6.891781     -6.957663      1.706385
  H      -5.980324     -7.679122      3.038355
  H      -5.000314     -6.324557      0.487215
  H      -4.690810     -8.009685      0.956409
  H      -2.153550     -4.473255     -0.304537
  H      -3.848077     -4.988498     -0.244651
  H      -1.552679     -6.051518      1.474240
  H      -2.396772     -6.952427      0.183554
  C      -3.167320     -2.608505      1.095656
  C      -3.445635     -2.222781     -0.243437
  C      -3.482819     -0.895706     -0.627923
  C      -3.196309      0.090698      0.321142
  F      -3.273380      1.384443     -0.045016
  C      -2.854427     -0.223436      1.619380
  C      -2.824297     -1.568715      2.030027
  C      -2.400234     -1.931983      3.359375
  O      -2.799163     -3.027301      3.901519
  C      -1.490319     -1.140861      4.190472
  F      -1.472033     -1.624503      5.466986
  S      -0.504532      0.091428      3.792817
  C      -7.047304     -5.162697      3.670313
  C      -7.850677     -6.102431      4.363026
  C      -8.922526     -5.696205      5.149216
  C      -9.211246     -4.327979      5.239372
  F     -10.242845     -3.935843      6.018171
  C      -8.482067     -3.374155      4.560968
  C      -7.392548     -3.770166      3.762838
  C      -6.555227     -2.807213      3.096526
  O      -5.326037     -3.064960      2.799866
  C      -7.019149     -1.483311      2.681598
  F      -5.993331     -0.588482      2.649884
  S      -8.511064     -1.037032      2.218065
  C      -2.222016     -5.424386      5.812223
  C      -1.009043     -5.951640      6.287142
  C      -0.460982     -5.543998      7.497695
  C      -1.153143     -4.615277      8.272044
  F      -0.603569     -4.175613      9.419877
  C      -2.391693     -4.141270      7.889708
  C      -2.950951     -4.533006      6.656863
  C      -4.292229     -4.059541      6.357928
  O      -4.699368     -3.759752      5.182005
  C      -5.302090     -3.899990      7.423031
  F      -5.997075     -2.742946      7.289512
  S      -5.713531     -5.032762      8.502011
  H      -3.715637     -2.976491     -0.979138
  H      -3.754368     -0.610754     -1.644362
  H      -2.641548      0.574662      2.325341
  H      -7.617358     -7.162915      4.285383
  H      -9.539042     -6.419810      5.700969
  H      -8.744707     -2.323577      4.666206
  H      -0.434907     -6.645391      5.678386
  H       0.495738     -5.938795      7.838733
  H      -2.922035     -3.443247      8.535599
  N      -4.295673     -6.162404      4.427589
  H      -4.595248     -6.097746      5.417114
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.373741032075
  N      -3.198715     -3.943242      1.469371
  C      -2.894424     -4.866917      0.380960
  C      -2.482061     -6.175322      0.989673
  N      -3.517675     -6.544224      1.964257
  C      -4.786035     -6.951671      1.317685
  C      -5.965597     -6.836119      2.268277
  N      -5.967402     -5.513162      2.885877
  Mo     -4.036012     -4.542629      3.349971
  N      -2.706338     -5.817047      4.542583
  C      -2.110362     -7.037559      3.933067
  C      -3.022782     -7.603593      2.867985
  H      -1.942855     -7.817544      4.689538
  H      -1.124143     -6.759153      3.528157
  H      -3.884945     -8.068265      3.349774
  H      -2.502264     -8.383892      2.286993
  H      -6.886509     -6.923547      1.666162
  H      -5.988431     -7.664202      2.996299
  H      -4.974493     -6.272169      0.478231
  H      -4.689813     -7.972164      0.910491
  H      -2.097884     -4.476943     -0.269044
  H      -3.789437     -5.001895     -0.251600
  H      -1.538596     -6.045249      1.536279
  H      -2.338114     -6.957406      0.224705
  C      -3.173784     -2.614579      1.096954
  C      -3.457173     -2.234436     -0.241753
  C      -3.521592     -0.907143     -0.624204
  C      -3.257088      0.082962      0.326985
  F      -3.362477      1.375611     -0.035893
  C      -2.905160     -0.226256      1.624463
  C      -2.846613     -1.570976      2.031102
  C      -2.401568     -1.932220      3.355942
  O      -2.781041     -3.031991      3.900379
  C      -1.490649     -1.129737      4.175141
  F      -1.446777     -1.614210      5.450591
  S      -0.527664      0.115428      3.762653
  C      -7.044263     -5.156181      3.655868
  C      -7.853536     -6.101920      4.335118
  C      -8.933930     -5.702406      5.114279
  C      -9.226854     -4.334921      5.209520
  F     -10.268914     -3.949884      5.977931
  C      -8.491171     -3.375496      4.546887
  C      -7.391481     -3.764849      3.759876
  C      -6.547428     -2.798998      3.111243
  O      -5.316053     -3.056084      2.825972
  C      -7.005206     -1.470416      2.702487
  F      -5.980322     -0.574017      2.702517
  S      -8.485672     -1.024067      2.205270
  C      -2.222297     -5.442291      5.822969
  C      -1.012209     -5.978739      6.291881
  C      -0.444640     -5.558188      7.489446
  C      -1.115279     -4.605872      8.253435
  F      -0.546511     -4.151032      9.385774
  C      -2.354187     -4.125160      7.878489
  C      -2.933113     -4.531737      6.660404
  C      -4.275752     -4.052169      6.368375
  O      -4.684009     -3.751808      5.191762
  C      -5.276192     -3.880998      7.438464
  F      -5.992050     -2.739044      7.279348
  S      -5.659715     -4.985748      8.557514
  H      -3.711165     -2.993429     -0.977963
  H      -3.797584     -0.625995     -1.640506
  H      -2.706509      0.574764      2.331475
  H      -7.618977     -7.161541      4.250421
  H      -9.555007     -6.431235      5.657101
  H      -8.756520     -2.325871      4.656184
  H      -0.455235     -6.691443      5.689112
  H       0.509560     -5.961536      7.827394
  H      -2.870727     -3.413038      8.520193
  N      -4.294609     -6.171630      4.461147
  H      -4.593942     -6.089199      5.450399
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.376825816046
  N      -3.194329     -3.949743      1.474672
  C      -2.854652     -4.873371      0.397087
  C      -2.452844     -6.177513      1.023245
  N      -3.513809     -6.544624      1.971020
  C      -4.776857     -6.924292      1.297644
  C      -5.963429     -6.813638      2.238868
  N      -5.964073     -5.498113      2.869810
  Mo     -4.032157     -4.547068      3.359359
  N      -2.727698     -5.841934      4.558613
  C      -2.140744     -7.072349      3.952655
  C      -3.051937     -7.618378      2.875275
  H      -1.996489     -7.855014      4.711175
  H      -1.145337     -6.809118      3.561523
  H      -3.928889     -8.065813      3.346101
  H      -2.540759     -8.407567      2.298003
  H      -6.880366     -6.893205      1.629530
  H      -5.994798     -7.648568      2.959367
  H      -4.948504     -6.223901      0.472464
  H      -4.686774     -7.936774      0.869615
  H      -2.043423     -4.479875     -0.232426
  H      -3.730275     -5.015963     -0.260190
  H      -1.526762     -6.038738      1.596536
  H      -2.282657     -6.963160      0.267341
  C      -3.183160     -2.621164      1.097840
  C      -3.473621     -2.245253     -0.239426
  C      -3.562265     -0.917688     -0.618871
  C      -3.315709      0.074160      0.334680
  F      -3.446547      1.365709     -0.023771
  C      -2.952375     -0.231702      1.630725
  C      -2.867695     -1.575692      2.032118
  C      -2.400462     -1.936975      3.352015
  O      -2.759967     -3.041640      3.897132
  C      -1.485369     -1.126683      4.158793
  F      -1.415857     -1.612954      5.432155
  S      -0.541047      0.127466      3.730963
  C      -7.041707     -5.148727      3.639328
  C      -7.859574     -6.100765      4.301316
  C      -8.947785     -5.708475      5.074376
  C      -9.241885     -4.341391      5.179672
  F     -10.292936     -3.963785      5.939488
  C      -8.497948     -3.375907      4.536254
  C      -7.389172     -3.758188      3.758740
  C      -6.539318     -2.789544      3.127904
  O      -5.306947     -3.047607      2.850819
  C      -6.990868     -1.455380      2.727424
  F      -5.967686     -0.558102      2.761082
  S      -8.460677     -1.006269      2.203912
  C      -2.224041     -5.457314      5.833080
  C      -1.013699     -5.997497      6.293236
  C      -0.427951     -5.564595      7.478208
  C      -1.081307     -4.594419      8.233956
  F      -0.495388     -4.125635      9.351700
  C      -2.322123     -4.110316      7.867374
  C      -2.919316     -4.531532      6.664050
  C      -4.262807     -4.046862      6.376782
  O      -4.670269     -3.747337      5.197906
  C      -5.254808     -3.861633      7.449221
  F      -5.995082     -2.739089      7.259995
  S      -5.608249     -4.933742      8.611008
  H      -3.713713     -3.008249     -0.976402
  H      -3.843234     -0.638853     -1.634447
  H      -2.764532      0.570964      2.338893
  H      -7.625093     -7.159535      4.207202
  H      -9.574728     -6.443172      5.606078
  H      -8.763869     -2.327139      4.653347
  H      -0.471645     -6.725578      5.695290
  H       0.525788     -5.972476      7.811818
  H      -2.826855     -3.386485      8.505398
  N      -4.289589     -6.183551      4.496600
  H      -4.587320     -6.084316      5.485587
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.381655202160
  N      -3.195620     -3.958505      1.480524
  C      -2.820330     -4.880274      0.413792
  C      -2.427742     -6.180071      1.056133
  N      -3.509897     -6.547010      1.980151
  C      -4.767435     -6.903417      1.284280
  C      -5.960429     -6.795147      2.216746
  N      -5.961264     -5.484244      2.855140
  Mo     -4.031775     -4.553815      3.368675
  N      -2.753251     -5.868428      4.573732
  C      -2.164396     -7.102574      3.968836
  C      -3.073086     -7.633219      2.881695
  H      -2.036729     -7.886662      4.728792
  H      -1.163229     -6.846299      3.589801
  H      -3.960011     -8.070108      3.343438
  H      -2.567671     -8.426557      2.305127
  H      -6.873640     -6.871541      1.601413
  H      -5.998229     -7.633125      2.934041
  H      -4.924752     -6.186518      0.470961
  H      -4.681932     -7.908928      0.839416
  H      -1.995124     -4.481435     -0.193918
  H      -3.675054     -5.031249     -0.268665
  H      -1.518067     -6.032241      1.652845
  H      -2.233579     -6.969261      0.309830
  C      -3.197736     -2.629021      1.101073
  C      -3.497787     -2.254932     -0.233101
  C      -3.604015     -0.926460     -0.608524
  C      -3.367185      0.064557      0.347212
  F      -3.515867      1.355781     -0.005477
  C      -2.991612     -0.240874      1.640982
  C      -2.887757     -1.584311      2.035904
  C      -2.399200     -1.948067      3.350773
  O      -2.739815     -3.057626      3.894418
  C      -1.477484     -1.133765      4.145420
  F      -1.382124     -1.623837      5.415370
  S      -0.548047      0.126308      3.702782
  C      -7.041619     -5.140172      3.619421
  C      -7.874271     -6.097975      4.257213
  C      -8.970953     -5.712387      5.022562
  C      -9.261761     -4.345196      5.143289
  F     -10.321729     -3.974516      5.893932
  C      -8.505119     -3.374144      4.524960
  C      -7.386850     -3.749905      3.758049
  C      -6.530824     -2.779136      3.146375
  O      -5.298429     -3.040300      2.875878
  C      -6.974844     -1.438565      2.755980
  F      -5.952938     -0.542396      2.822611
  S      -8.435107     -0.982710      2.214190
  C      -2.227064     -5.469881      5.841125
  C      -1.011552     -6.006140      6.287397
  C      -0.407690     -5.560367      7.459098
  C      -1.048065     -4.578443      8.209780
  F      -0.445943     -4.095612      9.312742
  C      -2.293593     -4.096133      7.854609
  C      -2.909219     -4.533017      6.667214
  C      -4.253967     -4.044677      6.384834
  O      -4.661314     -3.750968      5.202314
  C      -5.235303     -3.840290      7.458971
  F      -6.009944     -2.747529      7.229723
  S      -5.549048     -4.866408      8.674847
  H      -3.728596     -3.019831     -0.971189
  H      -3.889980     -0.647697     -1.622646
  H      -2.808093      0.561802      2.350288
  H      -7.642667     -7.156024      4.151268
  H      -9.607528     -6.453151      5.538834
  H      -8.768530     -2.325993      4.653381
  H      -0.481662     -6.745492      5.692687
  H       0.548550     -5.967875      7.785459
  H      -2.788570     -3.363725      8.490384
  N      -4.278333     -6.200147      4.537540
  H      -4.573543     -6.075763      5.525099
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.387847826964
  N      -3.204960     -3.969972      1.489778
  C      -2.798368     -4.886929      0.430551
  C      -2.412599     -6.184249      1.082626
  N      -3.507661     -6.553661      1.991380
  C      -4.761479     -6.896485      1.282093
  C      -5.958615     -6.787622      2.209004
  N      -5.962293     -5.476222      2.844876
  Mo     -4.037806     -4.565076      3.378626
  N      -2.780145     -5.896315      4.586513
  C      -2.175031     -7.124597      3.978414
  C      -3.081456     -7.648711      2.886817
  H      -2.051441     -7.908914      4.738696
  H      -1.173613     -6.862537      3.606371
  H      -3.971267     -8.085514      3.343486
  H      -2.576178     -8.439512      2.306867
  H      -6.869502     -6.868983      1.590962
  H      -5.997146     -7.622799      2.930043
  H      -4.910305     -6.171370      0.474489
  H      -4.678486     -7.898347      0.828783
  H      -1.960828     -4.480731     -0.155715
  H      -3.633510     -5.044375     -0.275352
  H      -1.513819     -6.030780      1.694530
  H      -2.202674     -6.975395      0.342599
  C      -3.216229     -2.637901      1.111904
  C      -3.527644     -2.261328     -0.217353
  C      -3.639911     -0.930735     -0.587654
  C      -3.400957      0.056293      0.370201
  F      -3.554900      1.348932      0.024598
  C      -3.014606     -0.253404      1.660909
  C      -2.903136     -1.597408      2.048414
  C      -2.400059     -1.967389      3.359465
  O      -2.727166     -3.082097      3.897668
  C      -1.469960     -1.156082      4.146906
  F      -1.355473     -1.653939      5.412231
  S      -0.545988      0.105331      3.696619
  C      -7.049750     -5.132432      3.595143
  C      -7.907211     -6.094136      4.198370
  C      -9.014156     -5.713001      4.951281
  C      -9.294669     -4.344894      5.093302
  F     -10.364474     -3.979088      5.832175
  C      -8.517456     -3.369888      4.508150
  C      -7.388143     -3.741339      3.755107
  C      -6.523726     -2.770013      3.163315
  O      -5.291997     -3.037480      2.899169
  C      -6.957228     -1.422675      2.781508
  F      -5.932357     -0.532316      2.870303
  S      -8.410965     -0.952772      2.235827
  C      -2.228348     -5.477485      5.844234
  C      -0.999218     -5.997227      6.268757
  C      -0.376319     -5.536459      7.425488
  C      -1.009894     -4.551449      8.176745
  F      -0.392003     -4.053002      9.264188
  C      -2.264922     -4.079986      7.838577
  C      -2.900911     -4.535093      6.669127
  C      -4.248625     -4.046069      6.395053
  O      -4.662713     -3.769684      5.208580
  C      -5.213575     -3.812180      7.473577
  F      -6.037116     -2.764382      7.187428
  S      -5.467705     -4.765821      8.768577
  H      -3.757064     -3.025069     -0.957089
  H      -3.930249     -0.648751     -1.599537
  H      -2.827336      0.547056      2.371655
  H      -7.682952     -7.152079      4.078714
  H      -9.666573     -6.458613      5.444835
  H      -8.773645     -2.321743      4.651191
  H      -0.476833     -6.741392      5.673947
  H       0.587815     -5.935303      7.738920
  H      -2.752550     -3.343194      8.474714
  N      -4.263816     -6.224505      4.575625
  H      -4.556074     -6.072347      5.560531
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.388417989912
  N      -3.205756     -3.971002      1.490650
  C      -2.796385     -4.887509      0.432106
  C      -2.411200     -6.184617      1.085027
  N      -3.507357     -6.554256      1.992476
  C      -4.760851     -6.895921      1.282045
  C      -5.958337     -6.786999      2.208495
  N      -5.962271     -5.475520      2.844085
  Mo     -4.038261     -4.566078      3.379539
  N      -2.782434     -5.898741      4.587669
  C      -2.175778     -7.126458      3.979285
  C      -3.082010     -7.650072      2.887342
  H      -2.052469     -7.910762      4.739616
  H      -1.174380     -6.863814      3.607815
  H      -3.972032     -8.086924      3.343593
  H      -2.576714     -8.440605      2.307064
  H      -6.869035     -6.868857      1.590250
  H      -5.996877     -7.621889      2.929913
  H      -4.908958     -6.170115      0.474929
  H      -4.678058     -7.897471      0.828028
  H      -1.957781     -4.480630     -0.152230
  H      -3.629749     -5.045532     -0.275862
  H      -1.513365     -6.030657      1.698219
  H      -2.199933     -6.975940      0.345561
  C      -3.217849     -2.638690      1.112941
  C      -3.530339     -2.261882     -0.215849
  C      -3.643130     -0.931093     -0.585677
  C      -3.403920      0.055562      0.372365
  F      -3.558313      1.348332      0.027416
  C      -3.016567     -0.254534      1.662780
  C      -2.904422     -1.598591      2.049608
  C      -2.400047     -1.969139      3.360314
  O      -2.725948     -3.084328      3.897991
  C      -1.469196     -1.158134      4.147129
  F      -1.353012     -1.656726      5.412011
  S      -0.545682      0.103393      3.696205
  C      -7.050367     -5.131710      3.593042
  C      -7.910069     -6.093714      4.193096
  C      -9.017925     -5.712958      4.944872
  C      -9.297504     -4.344786      5.088840
  F     -10.368179     -3.979396      5.826646
  C      -8.518448     -3.369473      4.506710
  C      -7.388150     -3.740556      3.754928
  C      -6.523012     -2.769206      3.164875
  O      -5.291349     -3.037260      2.901262
  C      -6.955579     -1.421281      2.783803
  F      -5.930408     -0.531489      2.874388
  S      -8.408799     -0.950066      2.238025
  C      -2.228298     -5.478003      5.844450
  C      -0.997889     -5.996140      6.266890
  C      -0.373265     -5.533996      7.422226
  C      -1.006293     -4.548802      8.173598
  F      -0.386992     -4.048932      9.259611
  C      -2.262218     -4.078411      7.837053
  C      -2.900051     -4.535182      6.669274
  C      -4.248063     -4.046164      6.395983
  O      -4.662796     -3.771461      5.209147
  C      -5.211512     -3.809537      7.474850
  F      -6.039596     -2.766214      7.183666
  S      -5.460094     -4.756075      8.776889
  H      -3.759683     -3.025508     -0.955729
  H      -3.933895     -0.648805     -1.597343
  H      -2.828925      0.545719      2.373653
  H      -7.686474     -7.151637      4.072201
  H      -9.671768     -6.458979      5.436349
  H      -8.773985     -2.321342      4.651083
  H      -0.476136     -6.740666      5.672025
  H       0.591631     -5.931967      7.734410
  H      -2.749207     -3.341271      8.473253
  N      -4.262211     -6.226674      4.579076
  H      -4.562044     -6.075491      5.561880
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.390628557080
  N      -3.208030     -3.975493      1.494221
  C      -2.788512     -4.890468      0.438188
  C      -2.406371     -6.187334      1.093968
  N      -3.506802     -6.557133      1.996809
  C      -4.759311     -6.893644      1.281695
  C      -5.958162     -6.784912      2.206588
  N      -5.962658     -5.473162      2.841967
  Mo     -4.039588     -4.570592      3.382398
  N      -2.791155     -5.908450      4.592625
  C      -2.178781     -7.134065      3.982832
  C      -3.084928     -7.656154      2.889584
  H      -2.055900     -7.917977      4.743594
  H      -1.177809     -6.869104      3.612649
  H      -3.975729     -8.093051      3.344318
  H      -2.579760     -8.445559      2.307746
  H      -6.868364     -6.868417      1.587953
  H      -5.996079     -7.618962      2.929141
  H      -4.904359     -6.164747      0.476828
  H      -4.677314     -7.893908      0.824797
  H      -1.945479     -4.481294     -0.138188
  H      -3.614801     -5.049835     -0.277855
  H      -1.511768     -6.032466      1.711605
  H      -2.191248     -6.979447      0.356482
  C      -3.222731     -2.642142      1.117622
  C      -3.540659     -2.264140     -0.208960
  C      -3.656227     -0.932518     -0.576341
  C      -3.415722      0.052437      0.382745
  F      -3.572918      1.345738      0.040915
  C      -3.023515     -0.259417      1.671596
  C      -2.907511     -1.603851      2.055324
  C      -2.398109     -1.977056      3.364374
  O      -2.719629     -3.094860      3.899260
  C      -1.464038     -1.168221      4.149553
  F      -1.342457     -1.670336      5.412462
  S      -0.540940      0.093290      3.697590
  C      -7.053319     -5.128728      3.585498
  C      -7.921924     -6.091612      4.172594
  C      -9.033130     -5.712185      4.919959
  C      -9.308975     -4.343831      5.071560
  F     -10.383019     -3.979859      5.805110
  C      -8.522732     -3.367620      4.501394
  C      -7.388406     -3.737375      3.754794
  C      -6.520621     -2.766258      3.170663
  O      -5.289185     -3.037104      2.908516
  C      -6.949155     -1.415982      2.791798
  F      -5.921398     -0.529664      2.885698
  S      -8.401022     -0.937890      2.249118
  C      -2.227834     -5.478986      5.844807
  C      -0.991193     -5.988518      6.257700
  C      -0.360302     -5.520744      7.407598
  C      -0.993304     -4.537249      8.160832
  F      -0.369355     -4.031838      9.241690
  C      -2.253668     -4.073060      7.831632
  C      -2.898366     -4.536384      6.670360
  C      -4.247889     -4.048610      6.399516
  O      -4.664274     -3.781041      5.210741
  C      -5.206955     -3.800091      7.478118
  F      -6.052829     -2.776659      7.165971
  S      -5.434018     -4.713553      8.808337
  H      -3.770443     -3.027256     -0.949312
  H      -3.949826     -0.648723     -1.586784
  H      -2.834739      0.539877      2.383217
  H      -7.701048     -7.149484      4.046765
  H      -9.692344     -6.459480      5.403012
  H      -8.775659     -2.319578      4.651018
  H      -0.470674     -6.732617      5.661298
  H       0.608793     -5.913076      7.713832
  H      -2.739137     -3.335902      8.468873
  N      -4.255281     -6.234987      4.588882
  H      -4.567372     -6.080320      5.566945
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.396652408522
  N      -3.218680     -3.988584      1.504446
  C      -2.784734     -4.898965      0.450440
  C      -2.404443     -6.195306      1.108414
  N      -3.506640     -6.567532      2.009456
  C      -4.759820     -6.898437      1.292534
  C      -5.956718     -6.789306      2.220473
  N      -5.965241     -5.471654      2.844047
  Mo     -4.044781     -4.584253      3.391052
  N      -2.808959     -5.933517      4.604058
  C      -2.170711     -7.143503      3.983849
  C      -3.079584     -7.670985      2.894209
  H      -2.034231     -7.926061      4.743707
  H      -1.177270     -6.859758      3.609945
  H      -3.965779     -8.115726      3.350755
  H      -2.571189     -8.452827      2.305373
  H      -6.868893     -6.887109      1.607201
  H      -5.983401     -7.614865      2.953267
  H      -4.903600     -6.167302      0.489349
  H      -4.680020     -7.898037      0.834043
  H      -1.935343     -4.484351     -0.112567
  H      -3.599468     -5.060330     -0.278580
  H      -1.512227     -6.038356      1.728678
  H      -2.186351     -6.988802      0.373492
  C      -3.235582     -2.652100      1.133575
  C      -3.572463     -2.267341     -0.185039
  C      -3.687408     -0.932741     -0.544623
  C      -3.430510      0.045739      0.416026
  F      -3.585821      1.341817      0.083240
  C      -3.022935     -0.274316      1.698543
  C      -2.906908     -1.620884      2.073620
  C      -2.388425     -2.003342      3.377917
  O      -2.703347     -3.126512      3.904792
  C      -1.446303     -1.202000      4.161036
  F      -1.315861     -1.711944      5.419611
  S      -0.519170      0.055521      3.706528
  C      -7.064837     -5.120581      3.568129
  C      -7.960528     -6.081960      4.118627
  C      -9.081701     -5.702339      4.849973
  C      -9.345436     -4.333286      5.018879
  F     -10.429720     -3.969181      5.736845
  C      -8.536884     -3.358077      4.481187
  C      -7.390473     -3.728246      3.753009
  C      -6.513944     -2.759419      3.183454
  O      -5.283589     -3.037794      2.925336
  C      -6.931144     -1.403302      2.808666
  F      -5.894231     -0.528287      2.902428
  S      -8.378703     -0.908043      2.271525
  C      -2.223476     -5.478405      5.841894
  C      -0.963689     -5.951162      6.223415
  C      -0.321666     -5.468917      7.361285
  C      -0.966507     -4.505053      8.128948
  F      -0.336652     -3.987178      9.200576
  C      -2.242952     -4.069252      7.823291
  C      -2.899704     -4.546781      6.674835
  C      -4.252572     -4.061740      6.408198
  O      -4.670311     -3.808491      5.214557
  C      -5.203727     -3.786941      7.483867
  F      -6.088382     -2.811536      7.128545
  S      -5.385034     -4.623508      8.870868
  H      -3.812428     -3.026864     -0.925963
  H      -3.991160     -0.642407     -1.550165
  H      -2.821833      0.520738      2.411616
  H      -7.748667     -7.140134      3.982249
  H      -9.757582     -6.450112      5.309227
  H      -8.781686     -2.309770      4.641555
  H      -0.438226     -6.683634      5.617453
  H       0.663247     -5.835833      7.647455
  H      -2.731917     -3.341860      8.468685
  N      -4.239429     -6.255043      4.613090
  H      -4.569607     -6.085567      5.581429
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.401487848482
  N      -3.230647     -4.000415      1.513428
  C      -2.790912     -4.905704      0.457980
  C      -2.408219     -6.201895      1.115141
  N      -3.506493     -6.577943      2.020820
  C      -4.762195     -6.908104      1.307807
  C      -5.953803     -6.799309      2.242715
  N      -5.967986     -5.473949      2.849413
  Mo     -4.050212     -4.598560      3.399083
  N      -2.821372     -5.955542      4.614694
  C      -2.159804     -7.148858      3.984397
  C      -3.070498     -7.683354      2.899154
  H      -2.007502     -7.929926      4.743011
  H      -1.175093     -6.845322      3.605702
  H      -3.951127     -8.136793      3.358335
  H      -2.557600     -8.457813      2.304796
  H      -6.869601     -6.917026      1.638640
  H      -5.963178     -7.613275      2.988790
  H      -4.908620     -6.177694      0.504402
  H      -4.684523     -7.908420      0.850508
  H      -1.939030     -4.486114     -0.097629
  H      -3.599572     -5.067905     -0.277890
  H      -1.514329     -6.042909      1.732106
  H      -2.191596     -6.996191      0.380802
  C      -3.247833     -2.660868      1.150103
  C      -3.603618     -2.267516     -0.159888
  C      -3.714624     -0.929753     -0.510913
  C      -3.437629      0.041303      0.451163
  F      -3.587846      1.340580      0.127841
  C      -3.014595     -0.288565      1.726442
  C      -2.901829     -1.637833      2.092311
  C      -2.376139     -2.031115      3.391704
  O      -2.687103     -3.158682      3.910204
  C      -1.425153     -1.238664      4.173985
  F      -1.291629     -1.754272      5.429476
  S      -0.489015      0.011111      3.717264
  C      -7.077058     -5.114219      3.552221
  C      -7.998710     -6.072212      4.066619
  C      -9.129363     -5.690947      4.780811
  C      -9.380337     -4.321604      4.967127
  F     -10.473804     -3.956067      5.670023
  C      -8.549804     -3.348748      4.461345
  C      -7.392741     -3.720882      3.750507
  C      -6.507175     -2.754542      3.193972
  O      -5.278149     -3.039417      2.939052
  C      -6.914414     -1.393525      2.821034
  F      -5.869174     -0.529007      2.912283
  S      -8.357629     -0.884116      2.286720
  C      -2.217499     -5.475024      5.837449
  C      -0.936025     -5.909119      6.188894
  C      -0.286444     -5.413313      7.316509
  C      -0.945551     -4.473033      8.100818
  F      -0.312971     -3.944579      9.165859
  C      -2.236982     -4.067567      7.817609
  C      -2.902120     -4.557605      6.679164
  C      -4.257639     -4.075087      6.415139
  O      -4.676216     -3.833297      5.217432
  C      -5.203586     -3.778886      7.487035
  F      -6.119841     -2.847001      7.097800
  S      -5.347297     -4.546677      8.917843
  H      -3.856619     -3.022498     -0.901327
  H      -4.029294     -0.631665     -1.510827
  H      -2.798669      0.501355      2.440949
  H      -7.795893     -7.130754      3.920858
  H      -9.821615     -6.437673      5.215645
  H      -8.785967     -2.300280      4.632463
  H      -0.403585     -6.627666      5.572622
  H       0.713787     -5.752551      7.582745
  H      -2.730818     -3.351269      8.471327
  N      -4.227930     -6.273791      4.630881
  H      -4.559909     -6.083075      5.593330
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.405026593195
  N      -3.242662     -4.009583      1.519128
  C      -2.803256     -4.910724      0.460742
  C      -2.414405     -6.205874      1.116651
  N      -3.505564     -6.586130      2.030122
  C      -4.764673     -6.918619      1.324057
  C      -5.949493     -6.810080      2.267367
  N      -5.969334     -5.477260      2.856767
  Mo     -4.054272     -4.610652      3.405611
  N      -2.827338     -5.971716      4.623160
  C      -2.145967     -7.149009      3.983522
  C      -3.058082     -7.691446      2.903226
  H      -1.977044     -7.928413      4.740571
  H      -1.170337     -6.826369      3.599328
  H      -3.932475     -8.153640      3.365859
  H      -2.540419     -8.459072      2.304418
  H      -6.869237     -6.948462      1.673955
  H      -5.940182     -7.611583      3.026755
  H      -4.915709     -6.190413      0.519493
  H      -4.689083     -7.920266      0.869222
  H      -1.952093     -4.487202     -0.093194
  H      -3.610471     -5.074397     -0.276787
  H      -1.517102     -6.043354      1.727517
  H      -2.200470     -7.001076      0.382615
  C      -3.259158     -2.667556      1.162973
  C      -3.632637     -2.265516     -0.138625
  C      -3.737733     -0.924878     -0.481827
  C      -3.438903      0.039007      0.480612
  F      -3.581847      1.341337      0.165588
  C      -3.001098     -0.300528      1.748493
  C      -2.894425     -1.652436      2.106197
  C      -2.361896     -2.056157      3.400424
  O      -2.670392     -3.186519      3.912286
  C      -1.401568     -1.271779      4.180700
  F      -1.266824     -1.789853      5.434538
  S      -0.454962     -0.032209      3.718760
  C      -7.086490     -5.109060      3.540490
  C      -8.029206     -6.062925      4.025442
  C      -9.167448     -5.679127      4.724687
  C      -9.407605     -4.309701      4.924824
  F     -10.508300     -3.941901      5.614941
  C      -8.558897     -3.339892      4.445086
  C      -7.393498     -3.714874      3.748853
  C      -6.500279     -2.750717      3.202687
  O      -5.272622     -3.039937      2.949563
  C      -6.900197     -1.385587      2.831801
  F      -5.849316     -0.528820      2.922969
  S      -8.338969     -0.867127      2.295321
  C      -2.211535     -5.469922      5.833576
  C      -0.912600     -5.868610      6.160524
  C      -0.260189     -5.362235      7.281615
  C      -0.934111     -4.446349      8.081999
  F      -0.302362     -3.910736      9.144208
  C      -2.237589     -4.068853      7.816558
  C      -2.906032     -4.567823      6.683596
  C      -4.263029     -4.087311      6.419297
  O      -4.679538     -3.850888      5.217974
  C      -5.208054     -3.778115      7.486352
  F      -6.145862     -2.878102      7.073802
  S      -5.328661     -4.499321      8.944546
  H      -3.899879     -3.015834     -0.879966
  H      -4.063081     -0.619187     -1.476009
  H      -2.768801      0.484282      2.463601
  H      -7.833879     -7.121848      3.873312
  H      -9.873283     -6.424049      5.139291
  H      -8.787624     -2.291277      4.624651
  H      -0.372160     -6.572920      5.534951
  H       0.752559     -5.675624      7.531545
  H      -2.737692     -3.364337      8.477986
  N      -4.218691     -6.287633      4.645992
  H      -4.571935     -6.104847      5.601547
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.407154979413
  N      -3.251188     -4.016119      1.523449
  C      -2.811493     -4.914354      0.463109
  C      -2.418666     -6.209077      1.118249
  N      -3.505310     -6.592085      2.036704
  C      -4.766467     -6.925739      1.334299
  C      -5.947469     -6.817431      2.282215
  N      -5.970824     -5.480274      2.861755
  Mo     -4.057658     -4.619598      3.410187
  N      -2.830891     -5.982719      4.629033
  C      -2.138784     -7.150724      3.984326
  C      -3.051395     -7.697684      2.906568
  H      -1.959925     -7.928768      4.740640
  H      -1.168757     -6.816989      3.596560
  H      -3.922348     -8.164839      3.370794
  H      -2.530835     -8.461129      2.305096
  H      -6.869302     -6.968820      1.695494
  H      -5.926248     -7.610791      3.049805
  H      -4.919604     -6.198585      0.529247
  H      -4.692154     -7.928145      0.880856
  H      -1.960613     -4.488038     -0.089132
  H      -3.617232     -5.078822     -0.275924
  H      -1.519054     -6.044412      1.724966
  H      -2.206783     -7.004886      0.384355
  C      -3.266780     -2.672358      1.172467
  C      -3.651505     -2.264213     -0.123411
  C      -3.752905     -0.921657     -0.461044
  C      -3.440288      0.037181      0.501937
  F      -3.578919      1.341491      0.192760
  C      -2.993040     -0.309001      1.764780
  C      -2.889690     -1.662763      2.116648
  C      -2.352456     -2.073951      3.407084
  O      -2.659172     -3.206628      3.913857
  C      -1.385407     -1.295579      4.186317
  F      -1.251107     -1.815267      5.439118
  S      -0.430968     -0.063292      3.721744
  C      -7.093814     -5.106453      3.531631
  C      -8.050408     -6.057511      3.995354
  C      -9.193962     -5.672235      4.683829
  C      -9.427229     -4.303111      4.894257
  F     -10.533019     -3.934260      5.575455
  C      -8.566362     -3.335342      4.433467
  C      -7.395093     -3.711903      3.747401
  C      -6.496356     -2.748877      3.209207
  O      -5.269391     -3.040755      2.957583
  C      -6.891217     -1.380783      2.839967
  F      -5.836519     -0.529426      2.931881
  S      -8.326962     -0.855336      2.302978
  C      -2.207827     -5.466599      5.830584
  C      -0.898375     -5.842620      6.141175
  C      -0.243191     -5.328583      7.256932
  C      -0.925175     -4.427612      8.067383
  F      -0.292865     -3.886547      9.126666
  C      -2.235981     -4.067988      7.814185
  C      -2.907888     -4.573870      6.686088
  C      -4.266453     -4.095674      6.422685
  O      -4.682941     -3.864514      5.219104
  C      -5.210363     -3.777275      7.486679
  F      -6.165559     -2.904233      7.057403
  S      -5.311863     -4.458723      8.965318
  H      -3.927997     -3.011306     -0.864779
  H      -4.085393     -0.610652     -1.451244
  H      -2.750691      0.472250      2.480493
  H      -7.859738     -7.116585      3.838830
  H      -9.908782     -6.415854      5.083505
  H      -8.790138     -2.286906      4.619714
  H      -0.353732     -6.538337      5.509649
  H       0.777352     -5.624989      7.495552
  H      -2.738857     -3.369991      8.480189
  N      -4.215152     -6.296794      4.653968
  H      -4.550794     -6.088171      5.609838
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.410192295096
  N      -3.265179     -4.024729      1.526323
  C      -2.829583     -4.919108      0.462042
  C      -2.427178     -6.211859      1.116216
  N      -3.503357     -6.599642      2.046184
  C      -4.769091     -6.938232      1.353386
  C      -5.942330     -6.829545      2.310332
  N      -5.971354     -5.485282      2.872541
  Mo     -4.061538     -4.632878      3.415461
  N      -2.832612     -5.996064      4.637635
  C      -2.122334     -7.147256      3.984130
  C      -3.035565     -7.703556      2.911638
  H      -1.924577     -7.922619      4.738722
  H      -1.163012     -6.793331      3.589480
  H      -3.899528     -8.179976      3.379700
  H      -2.509426     -8.459978      2.306457
  H      -6.867821     -7.003282      1.736053
  H      -5.900465     -7.608206      3.091903
  H      -4.927765     -6.214710      0.546230
  H      -4.697069     -7.942683      0.903973
  H      -1.981496     -4.489129     -0.091873
  H      -3.636212     -5.086130     -0.275802
  H      -1.522534     -6.041782      1.713754
  H      -2.219446     -7.009269      0.382995
  C      -3.279448     -2.678688      1.183800
  C      -3.684146     -2.259695     -0.101728
  C      -3.777897     -0.913949     -0.429839
  C      -3.439126      0.036014      0.533043
  F      -3.568791      1.343703      0.233425
  C      -2.974618     -0.321909      1.786405
  C      -2.878959     -1.678864      2.128443
  C      -2.331794     -2.103313      3.411119
  O      -2.636027     -3.238580      3.910850
  C      -1.350790     -1.335177      4.185542
  F      -1.217219     -1.853971      5.437942
  S      -0.380968     -0.119639      3.710442
  C      -7.102330     -5.101819      3.521444
  C      -8.078459     -6.047544      3.956209
  C      -9.228620     -5.658934      4.630035
  C      -9.451182     -4.290156      4.854628
  F     -10.563083     -3.918430      5.524001
  C      -8.573151     -3.326470      4.419458
  C      -7.394604     -3.706601      3.747054
  C      -6.488472     -2.745603      3.218707
  O      -5.263301     -3.040360      2.966439
  C      -6.876999     -1.372813      2.852836
  F      -5.818356     -0.528192      2.949846
  S      -8.307017     -0.840416      2.308961
  C      -2.201786     -5.457380      5.826228
  C      -0.876618     -5.794303      6.113172
  C      -0.222745     -5.270958      7.225021
  C      -0.922214     -4.400513      8.053985
  F      -0.294225     -3.854868      9.113843
  C      -2.243871     -4.071585      7.817098
  C      -2.914915     -4.584416      6.691047
  C      -4.274489     -4.109865      6.423925
  O      -4.684803     -3.879682      5.215695
  C      -5.223117     -3.784898      7.479809
  F      -6.193029     -2.937843      7.032182
  S      -5.311738     -4.429592      8.976940
  H      -3.978160     -3.000998     -0.842433
  H      -4.123346     -0.593480     -1.412591
  H      -2.712525      0.452892      2.502300
  H      -7.894673     -7.107020      3.794791
  H      -9.956177     -6.399888      5.009588
  H      -8.789193     -2.278211      4.615014
  H      -0.321881     -6.472231      5.471112
  H       0.809467     -5.537752      7.447811
  H      -2.755243     -3.388423      8.491694
  N      -4.205299     -6.309455      4.667610
  H      -4.562563     -6.112514      5.617455
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.413182475108
  N      -3.283298     -4.035092      1.530447
  C      -2.850569     -4.924511      0.461921
  C      -2.437385     -6.215216      1.115002
  N      -3.501551     -6.608507      2.057838
  C      -4.771816     -6.953120      1.374817
  C      -5.937925     -6.843769      2.339632
  N      -5.972987     -5.492982      2.885994
  Mo     -4.067913     -4.649399      3.422263
  N      -2.833254     -6.010810      4.647277
  C      -2.105450     -7.144480      3.985330
  C      -3.018348     -7.710595      2.917730
  H      -1.887854     -7.916573      4.737995
  H      -1.157746     -6.769934      3.583176
  H      -3.874772     -8.197616      3.388900
  H      -2.485501     -8.458504      2.308185
  H      -6.865896     -7.040134      1.777446
  H      -5.875569     -7.606814      3.135137
  H      -4.935244     -6.233632      0.565174
  H      -4.701772     -7.959851      0.930110
  H      -2.005098     -4.489718     -0.092399
  H      -3.656825     -5.094448     -0.275907
  H      -1.526927     -6.039323      1.701829
  H      -2.234788     -7.014415      0.382425
  C      -3.295052     -2.686426      1.198088
  C      -3.719543     -2.254533     -0.075910
  C      -3.803949     -0.905295     -0.393015
  C      -3.437293      0.034106      0.570070
  F      -3.556437      1.345445      0.281228
  C      -2.955487     -0.337473      1.812850
  C      -2.868917     -1.698081      2.143530
  C      -2.310139     -2.138355      3.416346
  O      -2.610615     -3.277127      3.907023
  C      -1.312987     -1.381986      4.185120
  F      -1.181066     -1.899215      5.437261
  S      -0.327063     -0.184827      3.698763
  C      -7.114072     -5.098631      3.508252
  C      -8.112350     -6.037884      3.907081
  C      -9.270537     -5.645507      4.562302
  C      -9.481384     -4.277861      4.804941
  F     -10.600966     -3.903501      5.459559
  C      -8.583536     -3.319116      4.402074
  C      -7.396220     -3.702966      3.746157
  C      -6.480869     -2.743509      3.231530
  O      -5.257365     -3.040532      2.979046
  C      -6.861991     -1.364745      2.871559
  F      -5.798815     -0.528183      2.976272
  S      -8.285195     -0.822758      2.321069
  C      -2.195544     -5.447166      5.820817
  C      -0.855048     -5.742196      6.081421
  C      -0.200925     -5.208046      7.187432
  C      -0.915914     -4.369426      8.036065
  F      -0.290565     -3.818384      9.095108
  C      -2.247994     -4.072678      7.817836
  C      -2.920316     -4.593822      6.695642
  C      -4.281489     -4.123817      6.426775
  O      -4.688495     -3.899415      5.213693
  C      -5.232300     -3.788573      7.475105
  F      -6.225061     -2.981586      7.004425
  S      -5.299202     -4.375380      8.997900
  H      -4.032403     -2.988915     -0.816073
  H      -4.162792     -0.573697     -1.367278
  H      -2.672333      0.429685      2.529071
  H      -7.936270     -7.097649      3.739726
  H     -10.012765     -6.383015      4.915997
  H      -8.790794     -2.271600      4.609963
  H      -0.291222     -6.401562      5.428027
  H       0.842764     -5.442797      7.391915
  H      -2.766245     -3.404072      8.501389
  N      -4.197832     -6.323399      4.681314
  H      -4.544888     -6.107724      5.630049
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.416039912426
  N      -3.305334     -4.045374      1.531099
  C      -2.878520     -4.929828      0.457474
  C      -2.450525     -6.217007      1.109852
  N      -3.498144     -6.616480      2.070330
  C      -4.774114     -6.971179      1.400890
  C      -5.932040     -6.860366      2.374316
  N      -5.973911     -5.502796      2.904187
  Mo     -4.075071     -4.667989      3.427711
  N      -2.830208     -6.023162      4.657607
  C      -2.083079     -7.136116      3.986470
  C      -2.994723     -7.714751      2.924460
  H      -1.841721     -7.903772      4.736625
  H      -1.149688     -6.737652      3.575260
  H      -3.841520     -8.214998      3.399354
  H      -2.453243     -8.452324      2.310319
  H      -6.861811     -7.081671      1.825450
  H      -5.847563     -7.605303      3.184794
  H      -4.944050     -6.258244      0.586960
  H      -4.705657     -7.981298      0.963572
  H      -2.037545     -4.490043     -0.099994
  H      -3.686027     -5.104373     -0.278284
  H      -1.532435     -6.032907      1.682067
  H      -2.254838     -7.019130      0.378747
  C      -3.313160     -2.694274      1.210716
  C      -3.759478     -2.246560     -0.049510
  C      -3.831845     -0.893448     -0.353398
  C      -3.432496      0.033005      0.609609
  F      -3.538753      1.348426      0.333175
  C      -2.931030     -0.355027      1.839329
  C      -2.855868     -1.719996      2.156363
  C      -2.281285     -2.179962      3.415312
  O      -2.576938     -3.322481      3.895944
  C      -1.262435     -1.437633      4.174274
  F      -1.133618     -1.948302      5.427895
  S      -0.255750     -0.267134      3.668992
  C      -7.125687     -5.095811      3.496210
  C      -8.146127     -6.026879      3.858655
  C      -9.311528     -5.629441      4.495151
  C      -9.509856     -4.263316      4.756776
  F     -10.636283     -3.885332      5.397053
  C      -8.591909     -3.311026      4.386991
  C      -7.396597     -3.699709      3.747046
  C      -6.472054     -2.741528      3.246618
  O      -5.250900     -3.039134      2.990753
  C      -6.846049     -1.355186      2.896098
  F      -5.779908     -0.526391      3.016709
  S      -8.259736     -0.804660      2.332171
  C      -2.189199     -5.431304      5.814693
  C      -0.834056     -5.678248      6.048722
  C      -0.184180     -5.135780      7.152523
  C      -0.918564     -4.338568      8.024769
  F      -0.299809     -3.786421      9.087665
  C      -2.260551     -4.078066      7.824133
  C      -2.929674     -4.603885      6.701230
  C      -4.291626     -4.139340      6.426355
  O      -4.690566     -3.917442      5.206612
  C      -5.250107     -3.797890      7.462951
  F      -6.259717     -3.025644      6.970221
  S      -5.306077     -4.334490      9.005913
  H      -4.094945     -2.972386     -0.788610
  H      -4.206106     -0.548154     -1.317123
  H      -2.622955      0.402640      2.555537
  H      -7.978333     -7.087165      3.686731
  H     -10.068409     -6.362418      4.822527
  H      -8.789316     -2.264567      4.608649
  H      -0.258242     -6.313095      5.381467
  H       0.870606     -5.333094      7.338821
  H      -2.788877     -3.429591      8.518961
  N      -4.185934     -6.337571      4.695643
  H      -4.540279     -6.122594      5.641245
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.418240206929
  N      -3.330035     -4.054943      1.532720
  C      -2.906017     -4.933791      0.454512
  C      -2.464182     -6.217801      1.105893
  N      -3.495558     -6.623349      2.082995
  C      -4.776024     -6.989649      1.426077
  C      -5.927658     -6.877506      2.405735
  N      -5.976376     -5.514280      2.922702
  Mo     -4.085100     -4.686621      3.434257
  N      -2.825498     -6.033844      4.667574
  C      -2.062723     -7.128219      3.988622
  C      -2.971823     -7.717759      2.930308
  H      -1.801089     -7.892176      4.735871
  H      -1.141820     -6.709456      3.570071
  H      -3.809096     -8.232065      3.407201
  H      -2.421205     -8.443833      2.310927
  H      -6.857439     -7.120228      1.867206
  H      -5.825260     -7.606150      3.228781
  H      -4.951943     -6.283783      0.607428
  H      -4.707455     -8.003155      0.996640
  H      -2.068507     -4.488261     -0.103809
  H      -3.712798     -5.112658     -0.281241
  H      -1.538725     -6.026382      1.663733
  H      -2.275495     -7.022636      0.376029
  C      -3.331904     -2.701594      1.224087
  C      -3.792281     -2.238730     -0.025046
  C      -3.852242     -0.882371     -0.316806
  C      -3.426920      0.031858      0.647327
  F      -3.520624      1.350723      0.381767
  C      -2.912187     -0.371392      1.866217
  C      -2.848419     -1.740378      2.170668
  C      -2.258984     -2.219265      3.414979
  O      -2.547917     -3.366252      3.884580
  C      -1.220650     -1.489044      4.164804
  F      -1.096056     -1.992157      5.420377
  S      -0.197711     -0.341561      3.643006
  C      -7.139565     -5.095936      3.482852
  C      -8.180450     -6.018816      3.807865
  C      -9.353826     -5.616398      4.423061
  C      -9.541908     -4.252613      4.703636
  F     -10.676497     -3.871982      5.327278
  C      -8.604774     -3.306809      4.368979
  C      -7.400799     -3.699741      3.746286
  C      -6.466259     -2.741428      3.263992
  O      -5.246594     -3.037787      3.006712
  C      -6.832869     -1.346843      2.926144
  F      -5.764626     -0.525776      3.068248
  S      -8.235314     -0.786412      2.346528
  C      -2.182895     -5.417225      5.809235
  C      -0.817197     -5.626320      6.020254
  C      -0.167841     -5.076373      7.119905
  C      -0.913505     -4.310604      8.011029
  F      -0.296882     -3.757386      9.075183
  C      -2.262256     -4.077308      7.826368
  C      -2.932510     -4.607821      6.705337
  C      -4.295730     -4.148136      6.428814
  O      -4.693686     -3.936908      5.203684
  C      -5.255968     -3.795702      7.457196
  F      -6.291576     -3.074194      6.940254
  S      -5.291358     -4.260067      9.025193
  H      -4.146100     -2.956199     -0.764066
  H      -4.237299     -0.524224     -1.271611
  H      -2.584017      0.377322      2.583041
  H      -8.020635     -7.079472      3.631519
  H     -10.124551     -6.344529      4.721962
  H      -8.793445     -2.261979      4.604794
  H      -0.234424     -6.242749      5.341793
  H       0.894817     -5.244093      7.289680
  H      -2.795535     -3.443179      8.530276
  N      -4.178251     -6.350827      4.707472
  H      -4.525928     -6.126409      5.652748
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.419992889626
  N      -3.355592     -4.061519      1.527162
  C      -2.940771     -4.937143      0.443879
  C      -2.480178     -6.215758      1.095038
  N      -3.490753     -6.626253      2.093544
  C      -4.776626     -7.008963      1.453391
  C      -5.920536     -6.895121      2.440727
  N      -5.976354     -5.525698      2.944524
  Mo     -4.093071     -4.703672      3.436595
  N      -2.815338     -6.037944      4.676022
  C      -2.036627     -7.112067      3.988477
  C      -2.942959     -7.714619      2.934800
  H      -1.752009     -7.871682      4.731882
  H      -1.129968     -6.671683      3.561341
  H      -3.768675     -8.244285      3.415125
  H      -2.382890     -8.428631      2.310224
  H      -6.850175     -7.159615      1.913587
  H      -5.799103     -7.606363      3.275986
  H      -4.961959     -6.313221      0.628171
  H      -4.706326     -8.026887      1.034826
  H      -2.110366     -4.487345     -0.121817
  H      -3.751387     -5.122832     -0.286314
  H      -1.545815     -6.014519      1.634387
  H      -2.300367     -7.024908      0.367837
  C      -3.350252     -2.706916      1.230168
  C      -3.824733     -2.227872     -0.007412
  C      -3.872252     -0.868430     -0.285783
  C      -3.420295      0.032891      0.679454
  F      -3.502288      1.355090      0.425265
  C      -2.891103     -0.386230      1.886104
  C      -2.838657     -1.759444      2.176996
  C      -2.229938     -2.258668      3.402662
  O      -2.511111     -3.409824      3.862448
  C      -1.168094     -1.540742      4.138259
  F      -1.046830     -2.030990      5.397413
  S      -0.126944     -0.423696      3.591080
  C      -7.149171     -5.096006      3.475925
  C      -8.206018     -6.010188      3.773777
  C      -9.384523     -5.601531      4.372549
  C      -9.563899     -4.239338      4.665943
  F     -10.703921     -3.854422      5.276534
  C      -8.611715     -3.300637      4.356584
  C      -7.401804     -3.699219      3.747190
  C      -6.459513     -2.740644      3.279574
  O      -5.241871     -3.033362      3.016878
  C      -6.820488     -1.337287      2.956410
  F      -5.754982     -0.521397      3.134319
  S      -8.207321     -0.771211      2.348537
  C      -2.177839     -5.398774      5.805486
  C      -0.804594     -5.572291      6.001975
  C      -0.163339     -5.022026      7.105477
  C      -0.925080     -4.294020      8.015158
  F      -0.317036     -3.747399      9.088284
  C      -2.278663     -4.086048      7.838742
  C      -2.942033     -4.613061      6.710918
  C      -4.304685     -4.158835      6.425082
  O      -4.692130     -3.949066      5.192493
  C      -5.277651     -3.805465      7.438538
  F      -6.322323     -3.111946      6.900411
  S      -5.318851     -4.231360      9.018201
  H      -4.198476     -2.936253     -0.745835
  H      -4.269036     -0.496411     -1.230581
  H      -2.542145      0.352827      2.603347
  H      -8.054197     -7.071765      3.596484
  H     -10.165933     -6.324487      4.650594
  H      -8.792331     -2.256847      4.602838
  H      -0.211502     -6.165781      5.311802
  H       0.905067     -5.160863      7.265449
  H      -2.821606     -3.471863      8.552677
  N      -4.162470     -6.360625      4.717928
  H      -4.515550     -6.140476      5.662097
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.421207204465
  N      -3.384570     -4.067402      1.529497
  C      -2.971464     -4.937781      0.441778
  C      -2.496762     -6.213301      1.090734
  N      -3.490136     -6.629173      2.105654
  C      -4.778768     -7.028538      1.478614
  C      -5.917650     -6.913744      2.470783
  N      -5.980588     -5.538729      2.963937
  Mo     -4.106776     -4.720394      3.445092
  N      -2.806257     -6.044058      4.685976
  C      -2.018033     -7.102438      3.990712
  C      -2.920519     -7.713081      2.938335
  H      -1.717581     -7.860914      4.729125
  H      -1.120946     -6.646934      3.558749
  H      -3.735593     -8.258698      3.419075
  H      -2.351427     -8.413519      2.306837
  H      -6.845806     -7.195179      1.951298
  H      -5.782709     -7.610279      3.315948
  H      -4.972761     -6.342613      0.647245
  H      -4.704121     -8.050199      1.070122
  H      -2.145239     -4.481921     -0.125258
  H      -3.781710     -5.127855     -0.287659
  H      -1.554909     -6.005895      1.614703
  H      -2.324833     -7.024917      0.364383
  C      -3.369264     -2.711530      1.242913
  C      -3.843320     -2.219649      0.009918
  C      -3.879425     -0.858326     -0.258584
  C      -3.415152      0.033410      0.710711
  F      -3.487113      1.357807      0.464165
  C      -2.883922     -0.397458      1.911405
  C      -2.841738     -1.773943      2.192360
  C      -2.219123     -2.289385      3.401568
  O      -2.489714     -3.446171      3.849425
  C      -1.142287     -1.578827      4.129216
  F      -1.025661     -2.060777      5.390640
  S      -0.093760     -0.476744      3.569807
  C      -7.165379     -5.100540      3.462834
  C      -8.237504     -6.007250      3.725543
  C      -9.425751     -5.593160      4.297238
  C      -9.601641     -4.233549      4.602762
  F     -10.752940     -3.846715      5.190010
  C      -8.633834     -3.300824      4.327626
  C      -7.413242     -3.703584      3.740479
  C      -6.459474     -2.742824      3.298827
  O      -5.241313     -3.030635      3.040559
  C      -6.812088     -1.330400      2.992985
  F      -5.750976     -0.521047      3.216453
  S      -8.177869     -0.754487      2.350315
  C      -2.168848     -5.388895      5.803330
  C      -0.790926     -5.547244      5.986411
  C      -0.144918     -4.992674      7.084197
  C      -0.906281     -4.275317      8.002858
  F      -0.294180     -3.728154      9.073971
  C      -2.262005     -4.076421      7.837333
  C      -2.931888     -4.606415      6.714009
  C      -4.296594     -4.157221      6.432977
  O      -4.693162     -3.968592      5.197418
  C      -5.263065     -3.787779      7.443863
  F      -6.342934     -3.164592      6.884472
  S      -5.273241     -4.113657      9.048564
  H      -4.227177     -2.920489     -0.730678
  H      -4.278566     -0.475996     -1.198317
  H      -2.524501      0.334398      2.630877
  H      -8.092578     -7.069324      3.546144
  H     -10.218052     -6.311028      4.546163
  H      -8.809727     -2.258568      4.583165
  H      -0.198512     -6.134447      5.290375
  H       0.926530     -5.119602      7.233284
  H      -2.803029     -3.466664      8.556280
  N      -4.157898     -6.372253      4.725567
  H      -4.504770     -6.148532      5.670717
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.422116929850
  N      -3.407936     -4.067891      1.517578
  C      -3.013997     -4.939570      0.424447
  C      -2.516266     -6.207975      1.072157
  N      -3.484745     -6.625787      2.111874
  C      -4.778062     -7.047687      1.505298
  C      -5.909252     -6.929809      2.504851
  N      -5.977497     -5.548430      2.986527
  Mo     -4.111504     -4.732135      3.443624
  N      -2.789829     -6.039194      4.691272
  C      -1.988677     -7.077539      3.985751
  C      -2.888409     -7.701526      2.938913
  H      -1.664368     -7.832559      4.717746
  H      -1.106196     -6.602129      3.544763
  H      -3.689467     -8.263297      3.424734
  H      -2.311272     -8.389617      2.301512
  H      -6.837122     -7.227232      1.995031
  H      -5.759269     -7.611056      3.359241
  H      -4.985637     -6.376739      0.664787
  H      -4.697794     -8.074757      1.111883
  H      -2.200589     -4.482538     -0.160016
  H      -3.835955     -5.138513     -0.289630
  H      -1.564308     -5.990528      1.573541
  H      -2.356021     -7.024865      0.349194
  C      -3.383972     -2.712794      1.239763
  C      -3.864956     -2.207209      0.014193
  C      -3.892503     -0.843978     -0.242075
  C      -3.411123      0.037626      0.729767
  F      -3.476679      1.364344      0.492482
  C      -2.870012     -0.405729      1.920452
  C      -2.835543     -1.785787      2.189786
  C      -2.191455     -2.318225      3.377591
  O      -2.452104     -3.478972      3.818263
  C      -1.093091     -1.615180      4.087941
  F      -0.977900     -2.079282      5.354464
  S      -0.031731     -0.543310      3.499004
  C      -7.169067     -5.101235      3.464844
  C      -8.247678     -6.001179      3.720865
  C      -9.438751     -5.579672      4.280473
  C      -9.612343     -4.219061      4.581519
  F     -10.767343     -3.825941      5.156870
  C      -8.637296     -3.292185      4.313329
  C      -7.412791     -3.702417      3.737742
  C      -6.453645     -2.741363      3.307618
  O      -5.237002     -3.022805      3.044384
  C      -6.801867     -1.320871      3.016291
  F      -5.755097     -0.513824      3.301964
  S      -8.139324     -0.744533      2.320192
  C      -2.164736     -5.372619      5.804713
  C      -0.784440     -5.511871      5.989847
  C      -0.152382     -4.967007      7.099898
  C      -0.930351     -4.281382      8.029531
  F      -0.331366     -3.748645      9.115804
  C      -2.287129     -4.095403      7.859639
  C      -2.943453     -4.611915      6.721409
  C      -4.305249     -4.167188      6.425644
  O      -4.684529     -3.971606      5.182142
  C      -5.291803     -3.806196      7.418422
  F      -6.361264     -3.178205      6.842673
  S      -5.333517     -4.136643      9.021753
  H      -4.263606     -2.899983     -0.726567
  H      -4.299678     -0.450116     -1.173764
  H      -2.496643      0.318152      2.641178
  H      -8.108154     -7.065273      3.549535
  H     -10.235575     -6.293292      4.522835
  H      -8.809287     -2.248712      4.566964
  H      -0.181140     -6.078045      5.285439
  H       0.920704     -5.077192      7.251378
  H      -2.840184     -3.505345      8.585957
  N      -4.135933     -6.375693      4.731865
  H      -4.480804     -6.154501      5.678737
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.422922869620
  N      -3.434961     -4.066537      1.516408
  C      -3.054545     -4.937564      0.417961
  C      -2.538040     -6.201591      1.061086
  N      -3.485156     -6.622612      2.120321
  C      -4.779883     -7.068693      1.530552
  C      -5.906578     -6.947515      2.534051
  N      -5.979185     -5.559773      3.005538
  Mo     -4.122924     -4.743321      3.451056
  N      -2.775582     -6.037841      4.700613
  C      -1.967925     -7.059789      3.983717
  C      -2.863729     -7.691638      2.938971
  H      -1.625672     -7.815708      4.706760
  H      -1.095674     -6.569475      3.537616
  H      -3.651238     -8.270732      3.426778
  H      -2.279028     -8.365375      2.293446
  H      -6.833524     -7.254704      2.029446
  H      -5.748568     -7.616820      3.395837
  H      -5.001067     -6.414369      0.680279
  H      -4.690390     -8.100762      1.152814
  H      -2.252420     -4.477567     -0.179535
  H      -3.885713     -5.142702     -0.283326
  H      -1.577317     -5.978252      1.543156
  H      -2.388623     -7.021117      0.338793
  C      -3.399054     -2.712531      1.245287
  C      -3.869274     -2.198014      0.017832
  C      -3.890111     -0.834229     -0.230917
  C      -3.409769      0.042222      0.747613
  F      -3.471653      1.370030      0.514805
  C      -2.873599     -0.408032      1.936639
  C      -2.844734     -1.790667      2.198985
  C      -2.185343     -2.334637      3.368577
  O      -2.431961     -3.501202      3.799567
  C      -1.074449     -1.633363      4.068534
  F      -0.963316     -2.083647      5.339375
  S      -0.009557     -0.575953      3.463989
  C      -7.180765     -5.106631      3.458999
  C      -8.265212     -6.001930      3.698753
  C      -9.465491     -5.574043      4.231226
  C      -9.643820     -4.212980      4.524162
  F     -10.810682     -3.816155      5.071811
  C      -8.660373     -3.290042      4.274245
  C      -7.425089     -3.706288      3.724423
  C      -6.455837     -2.742738      3.321229
  O      -5.237653     -3.016694      3.066723
  C      -6.795665     -1.313493      3.048356
  F      -5.770373     -0.512037      3.414438
  S      -8.090665     -0.731118      2.283614
  C      -2.153784     -5.367526      5.809319
  C      -0.772873     -5.511445      5.996173
  C      -0.139043     -4.969712      7.106064
  C      -0.915235     -4.281978      8.035859
  F      -0.314409     -3.752796      9.123285
  C      -2.270950     -4.091185      7.866254
  C      -2.929727     -4.604212      6.727657
  C      -4.292099     -4.164062      6.434287
  O      -4.677227     -3.983934      5.188504
  C      -5.274942     -3.793789      7.424861
  F      -6.365714     -3.210473      6.835965
  S      -5.302766     -4.059714      9.040739
  H      -4.269982     -2.885168     -0.727093
  H      -4.293729     -0.433852     -1.161453
  H      -2.499488      0.311458      2.661474
  H      -8.129071     -7.067699      3.535357
  H     -10.267118     -6.283992      4.457142
  H      -8.833219     -2.245191      4.521797
  H      -0.171217     -6.077581      5.290381
  H       0.933696     -5.083310      7.257552
  H      -2.822739     -3.501264      8.593686
  N      -4.126640     -6.382839      4.735918
  H      -4.477510     -6.174745      5.683501
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.423607924210
  N      -3.453452     -4.059481      1.509059
  C      -3.100952     -4.935218      0.405084
  C      -2.561374     -6.193636      1.041875
  N      -3.484406     -6.615343      2.122911
  C      -4.779629     -7.088577      1.551730
  C      -5.902928     -6.961785      2.557368
  N      -5.975383     -5.568443      3.020679
  Mo     -4.127436     -4.749382      3.453828
  N      -2.760186     -6.030864      4.707176
  C      -1.946891     -7.036837      3.977437
  C      -2.838664     -7.676220      2.935854
  H      -1.585454     -7.794406      4.689521
  H      -1.085224     -6.531408      3.526224
  H      -3.612768     -8.270663      3.426904
  H      -2.248157     -8.337917      2.283428
  H      -6.830181     -7.270415      2.054772
  H      -5.743078     -7.624469      3.423427
  H      -5.016080     -6.455277      0.689328
  H      -4.678502     -8.126281      1.193328
  H      -2.317849     -4.476627     -0.218042
  H      -3.951468     -5.148488     -0.269849
  H      -1.590871     -5.964907      1.501784
  H      -2.425678     -7.015871      0.320012
  C      -3.407929     -2.708340      1.241342
  C      -3.865948     -2.187020      0.010078
  C      -3.886306     -0.822938     -0.230963
  C      -3.414000      0.050896      0.755565
  F      -3.478908      1.379418      0.527093
  C      -2.882650     -0.403804      1.943827
  C      -2.853661     -1.788696      2.199553
  C      -2.176319     -2.340864      3.350734
  O      -2.407990     -3.512171      3.775651
  C      -1.054173     -1.638113      4.037768
  F      -0.942354     -2.074217      5.312884
  S       0.011490     -0.594884      3.413687
  C      -7.182814     -5.110737      3.462349
  C      -8.265546     -6.003956      3.707310
  C      -9.471285     -5.570129      4.222430
  C      -9.657364     -4.206188      4.492899
  F     -10.832187     -3.804205      5.018841
  C      -8.672390     -3.285162      4.240943
  C      -7.429918     -3.708126      3.711344
  C      -6.455365     -2.742959      3.324936
  O      -5.236421     -3.009613      3.075951
  C      -6.790805     -1.307877      3.063626
  F      -5.798496     -0.508162      3.513515
  S      -8.036517     -0.727843      2.222252
  C      -2.146431     -5.367280      5.820105
  C      -0.767981     -5.525333      6.022101
  C      -0.140152     -4.993550      7.139611
  C      -0.919348     -4.301195      8.063872
  F      -0.323639     -3.779726      9.158035
  C      -2.271749     -4.099189      7.883167
  C      -2.924321     -4.602692      6.736816
  C      -4.283636     -4.163588      6.436893
  O      -4.662442     -3.985785      5.187829
  C      -5.272074     -3.791239      7.420075
  F      -6.357296     -3.202314      6.822045
  S      -5.316863     -4.055010      9.035426
  H      -4.264316     -2.869857     -0.740067
  H      -4.285730     -0.417975     -1.161446
  H      -2.512466      0.312649      2.673979
  H      -8.129904     -7.071998      3.558372
  H     -10.272562     -6.278338      4.448395
  H      -8.849037     -2.236631      4.470500
  H      -0.164469     -6.091627      5.317985
  H       0.929906     -5.117799      7.301670
  H      -2.826637     -3.508554      8.607945
  N      -4.111500     -6.384276      4.737784
  H      -4.450854     -6.174121      5.689286
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.424237202829
  N      -3.464030     -4.050204      1.504371
  C      -3.142664     -4.932668      0.396191
  C      -2.582893     -6.186510      1.025894
  N      -3.486659     -6.609072      2.123395
  C      -4.780266     -7.106542      1.566679
  C      -5.902482     -6.971717      2.571810
  N      -5.970649     -5.573316      3.025784
  Mo     -4.129760     -4.751592      3.457340
  N      -2.749688     -6.024399      4.712504
  C      -1.932708     -7.017587      3.970717
  C      -2.821651     -7.662643      2.932486
  H      -1.555430     -7.777457      4.672216
  H      -1.079473     -6.499277      3.516649
  H      -3.585760     -8.267517      3.426711
  H      -2.228277     -8.316212      2.274624
  H      -6.831138     -7.275061      2.068569
  H      -5.747523     -7.631382      3.440826
  H      -5.029280     -6.494312      0.692418
  H      -4.667283     -8.149262      1.227461
  H      -2.380495     -4.478018     -0.255003
  H      -4.014800     -5.152760     -0.247845
  H      -1.605164     -5.953706      1.468500
  H      -2.457938     -7.009791      0.303307
  C      -3.409943     -2.702459      1.237278
  C      -3.851400     -2.177332     -0.000568
  C      -3.874246     -0.813354     -0.236370
  C      -3.417772      0.060557      0.758876
  F      -3.488377      1.389237      0.532821
  C      -2.895615     -0.395590      1.949703
  C      -2.863813     -1.781887      2.201372
  C      -2.174128     -2.337428      3.340320
  O      -2.392250     -3.512623      3.760793
  C      -1.046407     -1.631169      4.018805
  F      -0.930433     -2.061153      5.295660
  S       0.015407     -0.592212      3.383404
  C      -7.181175     -5.113775      3.464933
  C      -8.258358     -6.007455      3.723409
  C      -9.468163     -5.569812      4.226634
  C      -9.664077     -4.202842      4.470088
  F     -10.845249     -3.797266      4.978320
  C      -8.681200     -3.281744      4.208422
  C      -7.432877     -3.709586      3.696087
  C      -6.455091     -2.742895      3.322097
  O      -5.234361     -3.003781      3.082911
  C      -6.788749     -1.305295      3.064844
  F      -5.840519     -0.502831      3.596654
  S      -7.982316     -0.733195      2.148254
  C      -2.139768     -5.372720      5.832019
  C      -0.764791     -5.548453      6.048218
  C      -0.140218     -5.023384      7.170478
  C      -0.918388     -4.317813      8.085784
  F      -0.324877     -3.798231      9.182012
  C      -2.267399     -4.102895      7.895002
  C      -2.916167     -4.601947      6.745041
  C      -4.273549     -4.162917      6.441644
  O      -4.647209     -3.986054      5.191257
  C      -5.263105     -3.787833      7.421819
  F      -6.340766     -3.184171      6.820557
  S      -5.321627     -4.063599      9.034321
  H      -4.241278     -2.857417     -0.757502
  H      -4.265138     -0.406786     -1.169821
  H      -2.534735      0.319612      2.685941
  H      -8.120374     -7.077323      3.589929
  H     -10.266032     -6.278013      4.460486
  H      -8.863570     -2.229427      4.416035
  H      -0.161716     -6.120642      5.348532
  H       0.926229     -5.163064      7.343406
  H      -2.823016     -3.506825      8.614910
  N      -4.102403     -6.384892      4.737731
  H      -4.450948     -6.191949      5.689682
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.424665898142
  N      -3.466463     -4.037572      1.499551
  C      -3.184190     -4.928126      0.387603
  C      -2.605687     -6.178920      1.006697
  N      -3.490829     -6.602917      2.119042
  C      -4.781298     -7.123231      1.574721
  C      -5.904817     -6.978590      2.575630
  N      -5.963614     -5.577909      3.024917
  Mo     -4.129037     -4.750818      3.460184
  N      -2.743593     -6.016718      4.715580
  C      -1.924221     -6.999388      3.962441
  C      -2.809479     -7.648669      2.926502
  H      -1.534164     -7.762557      4.653422
  H      -1.077410     -6.469114      3.508835
  H      -3.566509     -8.261321      3.422461
  H      -2.213560     -8.296416      2.265208
  H      -6.835474     -7.267472      2.067096
  H      -5.762673     -7.641945      3.443980
  H      -5.039490     -6.533128      0.688027
  H      -4.656113     -8.170810      1.256039
  H      -2.446984     -4.480462     -0.296242
  H      -4.082073     -5.152465     -0.217888
  H      -1.620738     -5.944816      1.432374
  H      -2.493002     -7.001158      0.280938
  C      -3.404997     -2.694395      1.230937
  C      -3.827482     -2.167035     -0.014912
  C      -3.855152     -0.803440     -0.246779
  C      -3.419610      0.072226      0.757460
  F      -3.498416      1.400719      0.532886
  C      -2.909061     -0.383668      1.952611
  C      -2.872075     -1.770821      2.201647
  C      -2.174029     -2.326772      3.333011
  O      -2.379667     -3.505237      3.750473
  C      -1.045763     -1.615169      4.007540
  F      -0.921705     -2.047998      5.283054
  S       0.006094     -0.568041      3.370280
  C      -7.174104     -5.118632      3.471911
  C      -8.241728     -6.014792      3.753992
  C      -9.453984     -5.575290      4.251785
  C      -9.661487     -4.205337      4.463584
  F     -10.846563     -3.797155      4.960129
  C      -8.684750     -3.282690      4.182298
  C      -7.432569     -3.713616      3.682321
  C      -6.455202     -2.745386      3.311796
  O      -5.232162     -3.000989      3.083205
  C      -6.791596     -1.309096      3.049282
  F      -5.897173     -0.497748      3.654600
  S      -7.929466     -0.755037      2.055953
  C      -2.137042     -5.384179      5.846821
  C      -0.767196     -5.581852      6.079294
  C      -0.146222     -5.065002      7.207278
  C      -0.921753     -4.342561      8.111818
  F      -0.330342     -3.825027      9.209949
  C      -2.266123     -4.110492      7.908370
  C      -2.910847     -4.604884      6.754643
  C      -4.264117     -4.158621      6.446130
  O      -4.630047     -3.982532      5.194861
  C      -5.253292     -3.773867      7.422791
  F      -6.313135     -3.139740      6.818743
  S      -5.332435     -4.073742      9.029489
  H      -4.205349     -2.845101     -0.779528
  H      -4.235531     -0.397025     -1.184658
  H      -2.560417      0.330956      2.695397
  H      -8.097887     -7.086034      3.638695
  H     -10.245339     -6.284947      4.502398
  H      -8.874753     -2.226651      4.363906
  H      -0.164944     -6.162004      5.385487
  H       0.915374     -5.223930      7.392863
  H      -2.820720     -3.504627      8.620886
  N      -4.095268     -6.383834      4.736044
  H      -4.436518     -6.188019      5.689977
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.424903682081
  N      -3.461337     -4.031256      1.496951
  C      -3.202226     -4.926823      0.383770
  C      -2.617512     -6.177865      0.996759
  N      -3.495091     -6.603740      2.114718
  C      -4.783629     -7.134964      1.576472
  C      -5.907725     -6.981061      2.575059
  N      -5.958248     -5.579122      3.018322
  Mo     -4.126248     -4.750228      3.461318
  N      -2.743552     -6.013729      4.715105
  C      -1.922067     -6.991435      3.956761
  C      -2.806275     -7.644290      2.923272
  H      -1.526039     -7.755228      4.643676
  H      -1.078700     -6.454343      3.504417
  H      -3.561201     -8.258265      3.421127
  H      -2.209702     -8.291512      2.261991
  H      -6.840775     -7.260148      2.064923
  H      -5.774545     -7.646257      3.443653
  H      -5.044177     -6.557909      0.682247
  H      -4.652972     -8.185765      1.271254
  H      -2.478142     -4.485538     -0.317961
  H      -4.114553     -5.150172     -0.199868
  H      -1.629773     -5.944287      1.416075
  H      -2.509969     -6.998229      0.268066
  C      -3.398238     -2.690455      1.228054
  C      -3.813157     -2.160752     -0.020500
  C      -3.847426     -0.796941     -0.247862
  C      -3.425899      0.078899      0.762596
  F      -3.513341      1.407502      0.541746
  C      -2.920194     -0.377680      1.959326
  C      -2.875510     -1.765408      2.204418
  C      -2.174714     -2.320807      3.334444
  O      -2.373358     -3.501653      3.748965
  C      -1.050630     -1.605037      4.011627
  F      -0.915820     -2.051535      5.281642
  S      -0.011641     -0.539466      3.383729
  C      -7.166151     -5.119972      3.475393
  C      -8.228185     -6.017163      3.774427
  C      -9.440392     -5.576237      4.272626
  C      -9.653580     -4.204397      4.465102
  F     -10.839498     -3.793909      4.957619
  C      -8.681000     -3.281509      4.169122
  C      -7.427829     -3.714733      3.674343
  C      -6.451558     -2.747403      3.299460
  O      -5.226913     -3.002039      3.078790
  C      -6.790359     -1.313963      3.027647
  F      -5.927076     -0.494080      3.664767
  S      -7.898209     -0.776673      1.992908
  C      -2.136399     -5.391623      5.853346
  C      -0.768788     -5.597000      6.090618
  C      -0.149029     -5.083111      7.220896
  C      -0.923075     -4.354469      8.121675
  F      -0.332301     -3.837593      9.220289
  C      -2.265823     -4.116020      7.913636
  C      -2.909057     -4.608917      6.758655
  C      -4.260059     -4.155351      6.447511
  O      -4.619745     -3.979976      5.195685
  C      -5.248416     -3.761873      7.421556
  F      -6.295149     -3.107872      6.815617
  S      -5.339456     -4.074731      9.025044
  H      -4.182936     -2.837038     -0.790511
  H      -4.223261     -0.390154     -1.187428
  H      -2.580350      0.336035      2.707033
  H      -8.080269     -7.088976      3.669909
  H     -10.227492     -6.286217      4.536614
  H      -8.874841     -2.223369      4.335151
  H      -0.166627     -6.180321      5.399406
  H       0.910600     -5.249639      7.410997
  H      -2.819361     -3.505988      8.623381
  N      -4.094867     -6.384230      4.734136
  H      -4.446133     -6.197625      5.686121
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.425829023185
  N      -3.459833     -4.024675      1.494935
  C      -3.239663     -4.919453      0.373325
  C      -2.651293     -6.178585      0.966646
  N      -3.502480     -6.608541      2.103529
  C      -4.791921     -7.161159      1.590383
  C      -5.909367     -6.993449      2.594029
  N      -5.960803     -5.585646      3.014221
  Mo     -4.128322     -4.747942      3.457950
  N      -2.737298     -5.997372      4.701552
  C      -1.902352     -6.959584      3.934649
  C      -2.783313     -7.631762      2.908885
  H      -1.485929     -7.714499      4.619296
  H      -1.074314     -6.404712      3.476132
  H      -3.521539     -8.258872      3.415266
  H      -2.180284     -8.269378      2.244010
  H      -6.845864     -7.281753      2.095139
  H      -5.769924     -7.646217      3.471122
  H      -5.063313     -6.606132      0.685594
  H      -4.655760     -8.217459      1.307550
  H      -2.528798     -4.483936     -0.345256
  H      -4.169073     -5.129962     -0.187778
  H      -1.652171     -5.953392      1.362549
  H      -2.565595     -6.994800      0.230438
  C      -3.383432     -2.684502      1.228075
  C      -3.795964     -2.152456     -0.020103
  C      -3.804722     -0.789519     -0.255254
  C      -3.361526      0.083006      0.748116
  F      -3.422668      1.411968      0.520689
  C      -2.863381     -0.377220      1.946677
  C      -2.844600     -1.763933      2.200155
  C      -2.168580     -2.320239      3.345558
  O      -2.387694     -3.494343      3.770619
  C      -1.050782     -1.610812      4.037652
  F      -0.925788     -2.068149      5.304979
  S      -0.009868     -0.532760      3.433248
  C      -7.167356     -5.125869      3.476004
  C      -8.225416     -6.024278      3.786540
  C      -9.432232     -5.585027      4.297872
  C      -9.645401     -4.213565      4.492739
  F     -10.825389     -3.804907      5.000980
  C      -8.678311     -3.289289      4.184857
  C      -7.430596     -3.720906      3.675607
  C      -6.458523     -2.754169      3.289382
  O      -5.234470     -3.010692      3.066296
  C      -6.801774     -1.324387      3.008341
  F      -5.928004     -0.495997      3.618955
  S      -7.945336     -0.799161      2.006453
  C      -2.139808     -5.379654      5.850021
  C      -0.771897     -5.575056      6.089883
  C      -0.161314     -5.067245      7.228082
  C      -0.945198     -4.355256      8.133343
  F      -0.364046     -3.846509      9.240726
  C      -2.288584     -4.123938      7.920675
  C      -2.922540     -4.609204      6.757276
  C      -4.274790     -4.155810      6.445030
  O      -4.636139     -3.987739      5.193236
  C      -5.265398     -3.765122      7.418148
  F      -6.307036     -3.105056      6.813578
  S      -5.361790     -4.090525      9.018050
  H      -4.180154     -2.825313     -0.786117
  H      -4.175915     -0.381033     -1.195923
  H      -2.509719      0.333659      2.690488
  H      -8.075216     -7.095772      3.682779
  H     -10.213823     -6.295056      4.571476
  H      -8.871134     -2.231574      4.354530
  H      -0.161516     -6.147128      5.396426
  H       0.899013     -5.226451      7.420454
  H      -2.848837     -3.524030      8.633652
  N      -4.104858     -6.397868      4.716224
  H      -4.476249     -6.195466      5.657191
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.426791823612
  N      -3.452922     -4.015624      1.490642
  C      -3.271913     -4.911171      0.362934
  C      -2.680587     -6.177996      0.936728
  N      -3.506845     -6.611161      2.090389
  C      -4.796107     -7.181257      1.598827
  C      -5.906135     -7.003678      2.608677
  N      -5.956282     -5.593101      3.014379
  Mo     -4.122544     -4.741506      3.454186
  N      -2.740352     -5.978485      4.688057
  C      -1.891092     -6.926662      3.916345
  C      -2.762500     -7.617806      2.893530
  H      -1.459303     -7.672774      4.600921
  H      -1.075873     -6.354023      3.456961
  H      -3.486830     -8.257713      3.403947
  H      -2.149697     -8.245051      2.227700
  H      -6.846625     -7.297110      2.120227
  H      -5.760338     -7.649475      3.489765
  H      -5.075610     -6.644192      0.685458
  H      -4.654885     -8.241686      1.335143
  H      -2.575510     -4.482572     -0.373652
  H      -4.218453     -5.109826     -0.173785
  H      -1.670272     -5.962366      1.308585
  H      -2.618611     -6.989984      0.193500
  C      -3.370165     -2.675853      1.225018
  C      -3.788437     -2.142404     -0.020610
  C      -3.781101     -0.780548     -0.262091
  C      -3.319897      0.089816      0.734310
  F      -3.363962      1.418642      0.502309
  C      -2.824018     -0.372091      1.933306
  C      -2.819520     -1.757780      2.193161
  C      -2.161364     -2.312267      3.350914
  O      -2.397071     -3.480580      3.784773
  C      -1.045724     -1.610482      4.052881
  F      -0.919411     -2.087839      5.312776
  S       0.010659     -0.537599      3.464149
  C      -7.161173     -5.132686      3.482771
  C      -8.215578     -6.032075      3.804976
  C      -9.415602     -5.594507      4.331456
  C      -9.628386     -4.223590      4.529953
  F     -10.801558     -3.817063      5.055622
  C      -8.667682     -3.297924      4.208657
  C      -7.426393     -3.727896      3.682992
  C      -6.460683     -2.761930      3.279262
  O      -5.237504     -3.020585      3.051973
  C      -6.809939     -1.336974      2.985961
  F      -5.901520     -0.501953      3.532632
  S      -7.978422     -0.828796      2.003703
  C      -2.154145     -5.373397      5.851941
  C      -0.787952     -5.566933      6.096987
  C      -0.186553     -5.071364      7.245829
  C      -0.978525     -4.373936      8.154876
  F      -0.407290     -3.879946      9.273924
  C      -2.320589     -4.141244      7.934323
  C      -2.944934     -4.613114      6.760070
  C      -4.293638     -4.150504      6.441679
  O      -4.649244     -3.991168      5.187728
  C      -5.288569     -3.752072      7.407755
  F      -6.316004     -3.079021      6.797717
  S      -5.401185     -4.083417      9.004389
  H      -4.186574     -2.812683     -0.781664
  H      -4.153413     -0.371752     -1.202194
  H      -2.461068      0.337396      2.673447
  H      -8.063741     -7.103193      3.701274
  H     -10.191095     -6.304400      4.615050
  H      -8.859224     -2.240682      4.381975
  H      -0.170374     -6.128140      5.400943
  H       0.873214     -5.229112      7.442417
  H      -2.885621     -3.549913      8.650469
  N      -4.071343     -6.404083      4.704741
  H      -4.466364     -6.190777      5.633839
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.427400133131
  N      -3.441472     -4.023873      1.496054
  C      -3.300566     -4.916531      0.361135
  C      -2.702197     -6.186498      0.916447
  N      -3.506660     -6.618608      2.084674
  C      -4.797334     -7.197313      1.606888
  C      -5.906869     -7.014445      2.616711
  N      -5.956421     -5.602824      3.019937
  Mo     -4.118437     -4.748241      3.453587
  N      -2.736145     -5.974657      4.683729
  C      -1.872525     -6.904162      3.902512
  C      -2.737463     -7.611152      2.883264
  H      -1.421474     -7.642359      4.582732
  H      -1.073374     -6.312254      3.438409
  H      -3.444953     -8.267484      3.396383
  H      -2.114614     -8.223994      2.213653
  H      -6.846469     -7.311396      2.129238
  H      -5.759391     -7.657569      3.498917
  H      -5.077898     -6.669005      0.687847
  H      -4.654897     -8.260043      1.353752
  H      -2.620658     -4.491922     -0.393105
  H      -4.263261     -5.107957     -0.149851
  H      -1.681499     -5.978465      1.264175
  H      -2.663609     -6.996355      0.169374
  C      -3.358117     -2.682395      1.234958
  C      -3.792349     -2.143704     -0.002965
  C      -3.782011     -0.781460     -0.242387
  C      -3.307122      0.084158      0.751232
  F      -3.345976      1.413628      0.522827
  C      -2.805791     -0.382423      1.946393
  C      -2.802265     -1.768665      2.203458
  C      -2.152227     -2.324309      3.365281
  O      -2.404814     -3.487540      3.803131
  C      -1.032518     -1.634025      4.072492
  F      -0.932114     -2.094520      5.341136
  S       0.031777     -0.560575      3.497451
  C      -7.160873     -5.133871      3.481851
  C      -8.222821     -6.026077      3.802063
  C      -9.419763     -5.581058      4.327914
  C      -9.623045     -4.209122      4.528960
  F     -10.792760     -3.795965      5.057279
  C      -8.656952     -3.289491      4.207174
  C      -7.419124     -3.726342      3.679037
  C      -6.450116     -2.765413      3.267417
  O      -5.228533     -3.033045      3.038780
  C      -6.794035     -1.342223      2.961626
  F      -5.851212     -0.508613      3.449588
  S      -8.018765     -0.829546      2.051094
  C      -2.156404     -5.366034      5.850750
  C      -0.787648     -5.542626      6.091918
  C      -0.189973     -5.043518      7.241389
  C      -0.989193     -4.359298      8.153706
  F      -0.423148     -3.864326      9.274896
  C      -2.333747     -4.139527      7.934511
  C      -2.955115     -4.614585      6.759497
  C      -4.306290     -4.160298      6.439701
  O      -4.665246     -4.009973      5.184825
  C      -5.303601     -3.757770      7.402537
  F      -6.328150     -3.085570      6.788255
  S      -5.420673     -4.081690      9.000136
  H      -4.203923     -2.810218     -0.759881
  H      -4.163646     -0.369319     -1.177280
  H      -2.438178      0.324839      2.685952
  H      -8.078690     -7.098190      3.699651
  H     -10.200929     -6.286545      4.610264
  H      -8.841355     -2.231458      4.382018
  H      -0.163826     -6.090954      5.391343
  H       0.872477     -5.187005      7.434550
  H      -2.903178     -3.555158      8.652809
  N      -4.062602     -6.421377      4.701191
  H      -4.465220     -6.193335      5.622840
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.427475373188
  N      -3.435116     -4.028935      1.505053
  C      -3.331667     -4.915968      0.362922
  C      -2.723624     -6.187548      0.899327
  N      -3.507855     -6.618718      2.081292
  C      -4.799527     -7.208358      1.617286
  C      -5.909755     -7.023541      2.626620
  N      -5.961544     -5.611191      3.028877
  Mo     -4.120633     -4.754877      3.454750
  N      -2.730523     -5.969386      4.683764
  C      -1.854435     -6.877533      3.889513
  C      -2.714098     -7.597937      2.874479
  H      -1.381766     -7.609104      4.561687
  H      -1.073680     -6.265526      3.419129
  H      -3.403185     -8.272473      3.389169
  H      -2.081118     -8.194196      2.199785
  H      -6.847112     -7.325991      2.138640
  H      -5.759007     -7.663728      3.509983
  H      -5.082730     -6.689801      0.693112
  H      -4.653808     -8.273001      1.374471
  H      -2.670794     -4.492048     -0.408662
  H      -4.309347     -5.103148     -0.120734
  H      -1.693975     -5.985348      1.224009
  H      -2.706473     -6.995649      0.149545
  C      -3.352438     -2.685533      1.249330
  C      -3.797496     -2.141122      0.017509
  C      -3.781464     -0.778573     -0.220048
  C      -3.290291      0.081507      0.770268
  F      -3.318228      1.411345      0.543762
  C      -2.784843     -0.390787      1.961636
  C      -2.790547     -1.776949      2.217733
  C      -2.148423     -2.335363      3.381137
  O      -2.417292     -3.494500      3.819973
  C      -1.023934     -1.656785      4.091435
  F      -0.904814     -2.154777      5.344529
  S       0.083970     -0.635036      3.504383
  C      -7.166212     -5.136517      3.481587
  C      -8.233530     -6.024592      3.795907
  C      -9.429343     -5.575934      4.320261
  C      -9.625087     -4.203989      4.528345
  F     -10.792042     -3.787904      5.060490
  C      -8.654612     -3.287682      4.209726
  C      -7.419585     -3.726957      3.676474
  C      -6.447218     -2.768251      3.261022
  O      -5.225953     -3.043409      3.032128
  C      -6.784084     -1.345614      2.946767
  F      -5.784177     -0.528132      3.340671
  S      -8.022735     -0.822109      2.058755
  C      -2.156259     -5.352458      5.849854
  C      -0.784562     -5.508840      6.087524
  C      -0.191357     -5.003635      7.236848
  C      -0.999447     -4.334115      8.152053
  F      -0.439634     -3.835427      9.274679
  C      -2.347114     -4.131933      7.935010
  C      -2.964567     -4.611988      6.759611
  C      -4.320308     -4.174898      6.439867
  O      -4.686291     -4.033369      5.184577
  C      -5.318929     -3.772137      7.402017
  F      -6.349129     -3.110351      6.785187
  S      -5.432574     -4.084860      9.002173
  H      -4.221278     -2.803369     -0.736140
  H      -4.169681     -0.362483     -1.150440
  H      -2.407856      0.313474      2.699533
  H      -8.095553     -7.097466      3.691807
  H     -10.215560     -6.279689      4.598483
  H      -8.833470     -2.230224      4.390775
  H      -0.154041     -6.043323      5.382461
  H       0.873810     -5.130278      7.426821
  H      -2.923130     -3.557167      8.655996
  N      -4.061316     -6.441946      4.697192
  H      -4.467577     -6.205483      5.614148
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.427884550368
  N      -3.428262     -4.027287      1.504801
  C      -3.351667     -4.911763      0.359351
  C      -2.739546     -6.186219      0.883678
  N      -3.510465     -6.616275      2.075825
  C      -4.802788     -7.217610      1.627017
  C      -5.909937     -7.027625      2.639265
  N      -5.962517     -5.613523      3.032488
  Mo     -4.120683     -4.753585      3.451558
  N      -2.730745     -5.965778      4.680149
  C      -1.847523     -6.860532      3.878342
  C      -2.703118     -7.587695      2.865662
  H      -1.362837     -7.589362      4.544850
  H      -1.077332     -6.236489      3.406377
  H      -3.382305     -8.272309      3.380335
  H      -2.064263     -8.174663      2.188340
  H      -6.848305     -7.334503      2.155684
  H      -5.754990     -7.662456      3.525980
  H      -5.092800     -6.712236      0.698359
  H      -4.653177     -8.284484      1.396584
  H      -2.705549     -4.489817     -0.425744
  H      -4.340306     -5.094209     -0.102479
  H      -1.704881     -5.988484      1.194411
  H      -2.735918     -6.993141      0.132365
  C      -3.343497     -2.684028      1.248133
  C      -3.787470     -2.139235      0.015896
  C      -3.757438     -0.777841     -0.227590
  C      -3.248784      0.080281      0.755497
  F      -3.256975      1.408975      0.521825
  C      -2.745480     -0.393405      1.947355
  C      -2.773482     -1.777073      2.212112
  C      -2.144576     -2.333968      3.382258
  O      -2.425706     -3.488994      3.825040
  C      -1.021553     -1.658113      4.094770
  F      -0.926039     -2.127272      5.361516
  S       0.070764     -0.614762      3.516501
  C      -7.166186     -5.139135      3.483592
  C      -8.230822     -6.029375      3.800212
  C      -9.426076     -5.583099      4.328046
  C      -9.622009     -4.211418      4.538524
  F     -10.786724     -3.797215      5.076964
  C      -8.653683     -3.293499      4.216998
  C      -7.420763     -3.729877      3.676792
  C      -6.450495     -2.770561      3.255960
  O      -5.228201     -3.047791      3.026966
  C      -6.788572     -1.350538      2.936255
  F      -5.788921     -0.529193      3.324255
  S      -8.068569     -0.814669      2.114525
  C      -2.160731     -5.350964      5.849679
  C      -0.789827     -5.505480      6.091260
  C      -0.201060     -5.002982      7.244268
  C      -1.013840     -4.338839      8.159213
  F      -0.459362     -3.843337      9.285811
  C      -2.361165     -4.138571      7.938276
  C      -2.973756     -4.614491      6.758681
  C      -4.328894     -4.179478      6.436700
  O      -4.696304     -4.041842      5.181119
  C      -5.327290     -3.774413      7.398501
  F      -6.357468     -3.112245      6.781272
  S      -5.440541     -4.085874      8.999094
  H      -4.219805     -2.799565     -0.734521
  H      -4.143749     -0.361561     -1.158631
  H      -2.353990      0.309122      2.679956
  H      -8.091507     -7.102267      3.695035
  H     -10.210540     -6.288317      4.608383
  H      -8.832800     -2.236768      4.401038
  H      -0.156038     -6.035667      5.385852
  H       0.863705     -5.128131      7.437238
  H      -2.940941     -3.568418      8.660077
  N      -4.049947     -6.446574      4.693991
  H      -4.460947     -6.215122      5.609939
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.427937873643
  N      -3.423984     -4.025712      1.504486
  C      -3.354634     -4.910337      0.358388
  C      -2.741588     -6.185922      0.879962
  N      -3.509448     -6.615369      2.074979
  C      -4.801949     -7.220438      1.631135
  C      -5.909095     -7.027100      2.643299
  N      -5.962521     -5.612392      3.034664
  Mo     -4.120484     -4.751784      3.449881
  N      -2.729492     -5.966707      4.679982
  C      -1.845282     -6.858513      3.876341
  C      -2.699633     -7.585964      2.863688
  H      -1.358558     -7.588112      4.540697
  H      -1.076635     -6.232368      3.404961
  H      -3.376714     -8.273579      3.376842
  H      -2.058913     -8.170171      2.185482
  H      -6.847049     -7.334057      2.159091
  H      -5.755292     -7.660909      3.530906
  H      -5.094288     -6.720980      0.700077
  H      -4.651197     -8.288282      1.406200
  H      -2.714404     -4.489191     -0.431686
  H      -4.347202     -5.092566     -0.094800
  H      -1.706378     -5.989134      1.188891
  H      -2.740371     -6.992921      0.128880
  C      -3.339255     -2.682458      1.246282
  C      -3.786373     -2.137687      0.015111
  C      -3.756323     -0.776386     -0.229028
  C      -3.247055      0.082306      0.753115
  F      -3.258163      1.411036      0.520050
  C      -2.742224     -0.391050      1.944498
  C      -2.766938     -1.774934      2.208470
  C      -2.142328     -2.331328      3.382117
  O      -2.429880     -3.484335      3.826534
  C      -1.020308     -1.658862      4.098453
  F      -0.953416     -2.099718      5.377263
  S       0.074567     -0.615250      3.525388
  C      -7.166367     -5.137582      3.484336
  C      -8.229953     -6.028187      3.804359
  C      -9.424763     -5.581911      4.333511
  C      -9.620605     -4.209876      4.541876
  F     -10.784131     -3.794981      5.082186
  C      -8.653152     -3.292036      4.217675
  C      -7.420800     -3.728080      3.676508
  C      -6.451429     -2.769474      3.253201
  O      -5.228470     -3.048349      3.026000
  C      -6.788854     -1.351171      2.931688
  F      -5.765791     -0.537252      3.273569
  S      -8.075575     -0.809479      2.123439
  C      -2.161073     -5.353753      5.850337
  C      -0.791051     -5.511265      6.093853
  C      -0.202429     -5.009064      7.246966
  C      -1.014774     -4.341634      8.159943
  F      -0.460347     -3.844770      9.285936
  C      -2.361527     -4.139261      7.937681
  C      -2.974520     -4.615886      6.758511
  C      -4.329497     -4.180652      6.435915
  O      -4.698466     -4.044767      5.180891
  C      -5.330068     -3.780711      7.397970
  F      -6.360325     -3.117975      6.781310
  S      -5.448225     -4.101809      8.996379
  H      -4.221473     -2.797537     -0.734095
  H      -4.145415     -0.360482     -1.159066
  H      -2.352739      0.311781      2.677341
  H      -8.090112     -7.100987      3.701474
  H     -10.207825     -6.286602      4.616350
  H      -8.832698     -2.235146      4.400936
  H      -0.157919     -6.043681      5.389343
  H       0.861729     -5.136770      7.441465
  H      -2.940609     -3.566970      8.658085
  N      -4.045839     -6.446697      4.692804
  H      -4.460070     -6.219445      5.608554
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.427985439706
  N      -3.415720     -4.022024      1.503100
  C      -3.356891     -4.908072      0.356726
  C      -2.741734     -6.184760      0.874996
  N      -3.505950     -6.613448      2.073656
  C      -4.798089     -7.224511      1.636275
  C      -5.906617     -7.025692      2.646829
  N      -5.961758     -5.610472      3.036980
  Mo     -4.120285     -4.747612      3.445791
  N      -2.727368     -5.967249      4.680974
  C      -1.841872     -6.855472      3.875572
  C      -2.693363     -7.582844      2.861829
  H      -1.353432     -7.586990      4.536887
  H      -1.074217     -6.226895      3.406316
  H      -3.368038     -8.275110      3.371343
  H      -2.048901     -8.162855      2.183091
  H      -6.843269     -7.331319      2.159457
  H      -5.756940     -7.659210      3.535178
  H      -5.093185     -6.735139      0.700656
  H      -4.645139     -8.293896      1.420890
  H      -2.727132     -4.488506     -0.442016
  H      -4.355973     -5.091600     -0.081280
  H      -1.706499     -5.988286      1.183185
  H      -2.742274     -6.992170      0.124696
  C      -3.331466     -2.678855      1.241719
  C      -3.784211     -2.134455      0.012364
  C      -3.754737     -0.773345     -0.233073
  C      -3.244982      0.086844      0.747213
  F      -3.261774      1.415562      0.514874
  C      -2.737648     -0.385424      1.938013
  C      -2.755949     -1.769628      2.200956
  C      -2.139640     -2.324572      3.381670
  O      -2.438746     -3.473911      3.828706
  C      -1.021183     -1.657706      4.106875
  F      -0.970135     -2.097018      5.387072
  S       0.113224     -0.659776      3.529409
  C      -7.166385     -5.135647      3.484176
  C      -8.227935     -6.027344      3.809878
  C      -9.422645     -5.581460      4.340194
  C      -9.619220     -4.208727      4.543462
  F     -10.781527     -3.792641      5.085177
  C      -8.653565     -3.290697      4.214766
  C      -7.421337     -3.725757      3.673830
  C      -6.454093     -2.768083      3.245742
  O      -5.229576     -3.049583      3.022951
  C      -6.792195     -1.354297      2.918006
  F      -5.754663     -0.542027      3.223252
  S      -8.117835     -0.794645      2.186476
  C      -2.162330     -5.356382      5.852360
  C      -0.793764     -5.517526      6.099963
  C      -0.206317     -5.013880      7.252921
  C      -1.018753     -4.340357      8.161434
  F      -0.465240     -3.839367      9.286001
  C      -2.364586     -4.135813      7.936098
  C      -2.977290     -4.615696      6.758022
  C      -4.332050     -4.181272      6.433510
  O      -4.703096     -4.049218      5.179533
  C      -5.336382     -3.789760      7.395810
  F      -6.364147     -3.121230      6.781198
  S      -5.459280     -4.121297      8.991822
  H      -4.223742     -2.793595     -0.734820
  H      -4.148676     -0.358515     -1.161545
  H      -2.352322      0.318263      2.671311
  H      -8.086395     -7.099903      3.711734
  H     -10.203138     -6.285497      4.627317
  H      -8.834961     -2.233468      4.395257
  H      -0.161127     -6.054327      5.398056
  H       0.856786     -5.144993      7.450739
  H      -2.943220     -3.559240      8.653047
  N      -4.037608     -6.445920      4.688876
  H      -4.457467     -6.227320      5.604351
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.428086546135
  N      -3.420608     -4.020452      1.503989
  C      -3.364736     -4.906717      0.357549
  C      -2.746236     -6.182174      0.873977
  N      -3.508602     -6.612598      2.072700
  C      -4.800341     -7.223999      1.634456
  C      -5.909550     -7.026299      2.644269
  N      -5.963680     -5.611663      3.036932
  Mo     -4.123519     -4.748336      3.446351
  N      -2.726876     -5.967161      4.681621
  C      -1.841905     -6.854102      3.874232
  C      -2.693747     -7.581259      2.859984
  H      -1.352296     -7.586190      4.533991
  H      -1.074673     -6.224571      3.405035
  H      -3.367345     -8.274771      3.369425
  H      -2.049421     -8.160031      2.180223
  H      -6.846387     -7.329481      2.155391
  H      -5.761652     -7.661886      3.531317
  H      -5.095314     -6.734597      0.698542
  H      -4.646793     -8.293191      1.418787
  H      -2.738194     -4.486743     -0.443522
  H      -4.365356     -5.091945     -0.076629
  H      -1.710838     -5.983958      1.181314
  H      -2.746379     -6.989028      0.123079
  C      -3.333548     -2.677503      1.243708
  C      -3.781676     -2.131706      0.013245
  C      -3.743786     -0.771061     -0.233694
  C      -3.225998      0.087034      0.744277
  F      -3.228623      1.415079      0.507586
  C      -2.722685     -0.386955      1.936046
  C      -2.756728     -1.769747      2.203548
  C      -2.143224     -2.324711      3.384519
  O      -2.442216     -3.473908      3.831113
  C      -1.025589     -1.655700      4.108590
  F      -0.968432     -2.097046      5.387838
  S       0.100086     -0.649826      3.528400
  C      -7.168234     -5.138228      3.486220
  C      -8.228559     -6.031450      3.810445
  C      -9.423135     -5.587812      4.342766
  C      -9.620054     -4.215873      4.550231
  F     -10.781788     -3.801915      5.094892
  C      -8.655704     -3.296118      4.221927
  C      -7.424426     -3.728562      3.676379
  C      -6.457500     -2.769371      3.247823
  O      -5.232634     -3.050812      3.025930
  C      -6.796092     -1.356577      2.915362
  F      -5.757186     -0.543771      3.215491
  S      -8.114193     -0.800167      2.167540
  C      -2.161988     -5.355429      5.852688
  C      -0.792601     -5.512236      6.100125
  C      -0.206498     -5.006825      7.253149
  C      -1.020681     -4.336106      8.162214
  F      -0.468538     -3.834376      9.287126
  C      -2.367130     -4.135581      7.937005
  C      -2.977908     -4.616520      6.758566
  C      -4.333400     -4.185311      6.435202
  O      -4.705256     -4.052728      5.181926
  C      -5.334206     -3.790345      7.399686
  F      -6.363366     -3.121861      6.787439
  S      -5.448313     -4.114667      8.997628
  H      -4.222645     -2.789150     -0.734614
  H      -4.132693     -0.355170     -1.163830
  H      -2.327629      0.314781      2.666975
  H      -8.086132     -7.103891      3.709278
  H     -10.203114     -6.293694      4.629560
  H      -8.837576     -2.239933      4.406053
  H      -0.158499     -6.047092      5.398318
  H       0.856981     -5.135081      7.450955
  H      -2.947817     -3.561018      8.654300
  N      -4.041222     -6.449293      4.684603
  H      -4.461364     -6.234254      5.600281
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.428102786315
  N      -3.425785     -4.018274      1.503982
  C      -3.371535     -4.905643      0.358209
  C      -2.749722     -6.179565      0.873709
  N      -3.508818     -6.611722      2.073626
  C      -4.800558     -7.225099      1.637820
  C      -5.909741     -7.026191      2.647535
  N      -5.963700     -5.610958      3.039273
  Mo     -4.125723     -4.746392      3.447000
  N      -2.724742     -5.967305      4.681512
  C      -1.837926     -6.850016      3.872026
  C      -2.689360     -7.578728      2.858134
  H      -1.345404     -7.581829      4.530004
  H      -1.072371     -6.218294      3.402647
  H      -3.359873     -8.274926      3.368008
  H      -2.044900     -8.154666      2.176189
  H      -6.846963     -7.328587      2.158656
  H      -5.762927     -7.661435      3.534967
  H      -5.096939     -6.738671      0.700780
  H      -4.646441     -8.294651      1.424387
  H      -2.747789     -4.485494     -0.444907
  H      -4.373199     -5.092936     -0.072701
  H      -1.714291     -5.978690      1.179804
  H      -2.748942     -6.986345      0.122712
  C      -3.335833     -2.675900      1.243304
  C      -3.781824     -2.130168      0.012110
  C      -3.738515     -0.770063     -0.236836
  C      -3.215929      0.087517      0.739018
  F      -3.210752      1.414948      0.498877
  C      -2.714668     -0.386623      1.931554
  C      -2.756927     -1.768512      2.202322
  C      -2.144812     -2.322687      3.383854
  O      -2.444322     -3.470952      3.831527
  C      -1.026837     -1.652792      4.107002
  F      -0.971832     -2.088332      5.388117
  S       0.101342     -0.653047      3.521550
  C      -7.168827     -5.137729      3.488509
  C      -8.228325     -6.031594      3.812067
  C      -9.423243     -5.588961      4.344346
  C      -9.620681     -4.217369      4.552616
  F     -10.782501     -3.804080      5.097708
  C      -8.656983     -3.296753      4.224307
  C      -7.425799     -3.727992      3.677681
  C      -6.458984     -2.767920      3.248449
  O      -5.233503     -3.049443      3.029361
  C      -6.798716     -1.356818      2.911298
  F      -5.756287     -0.543410      3.199447
  S      -8.117936     -0.801642      2.164186
  C      -2.162543     -5.357255      5.853828
  C      -0.792780     -5.512872      6.101730
  C      -0.207549     -5.008380      7.255501
  C      -1.022295     -4.339231      8.165213
  F      -0.470538     -3.838162      9.290618
  C      -2.368792     -4.139539      7.939812
  C      -2.978873     -4.619930      6.760787
  C      -4.333965     -4.187473      6.437613
  O      -4.705386     -4.053019      5.184976
  C      -5.334438     -3.792487      7.402788
  F      -6.369437     -3.135612      6.788331
  S      -5.455682     -4.131768      8.996826
  H      -4.224718     -2.786971     -0.735240
  H      -4.125297     -0.354189     -1.167887
  H      -2.314335      0.314343      2.660712
  H      -8.085139     -7.104023      3.709808
  H     -10.203029     -6.295663      4.630745
  H      -8.839711     -2.240937      4.409095
  H      -0.158132     -6.046642      5.399638
  H       0.855991     -5.136077      7.453500
  H      -2.949931     -3.565420      8.657151
  N      -4.041510     -6.445610      4.685095
  H      -4.459536     -6.229978      5.601447
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.428136715787
  N      -3.430083     -4.016126      1.504581
  C      -3.376138     -4.904347      0.359288
  C      -2.751854     -6.177275      0.873806
  N      -3.509140     -6.612109      2.073790
  C      -4.800627     -7.226861      1.639305
  C      -5.910650     -7.026585      2.647909
  N      -5.964147     -5.611131      3.039661
  Mo     -4.128850     -4.745311      3.446793
  N      -2.723892     -5.968959      4.681835
  C      -1.836659     -6.849532      3.871372
  C      -2.687311     -7.578331      2.856618
  H      -1.343389     -7.582037      4.528140
  H      -1.070957     -6.217271      3.402809
  H      -3.356388     -8.276400      3.365921
  H      -2.042502     -8.152223      2.173367
  H      -6.847902     -7.327085      2.157758
  H      -5.766511     -7.662310      3.535399
  H      -5.097413     -6.743725      0.700757
  H      -4.646176     -8.296894      1.428513
  H      -2.754573     -4.483821     -0.445244
  H      -4.378569     -5.093429     -0.068947
  H      -1.716904     -5.973914      1.180290
  H      -2.749063     -6.983332      0.122011
  C      -3.336544     -2.674210      1.243982
  C      -3.780652     -2.127875      0.012483
  C      -3.732696     -0.768106     -0.237489
  C      -3.207424      0.088653      0.737529
  F      -3.197017      1.415778      0.495756
  C      -2.708587     -0.386188      1.930798
  C      -2.755930     -1.767699      2.202880
  C      -2.147003     -2.321605      3.386127
  O      -2.449065     -3.468575      3.834436
  C      -1.029103     -1.652913      4.111144
  F      -0.985946     -2.075934      5.396601
  S       0.108086     -0.665311      3.522792
  C      -7.170116     -5.138193      3.488671
  C      -8.228754     -6.032786      3.811660
  C      -9.423987     -5.591299      4.344214
  C      -9.621864     -4.220070      4.553216
  F     -10.783556     -3.807315      5.099092
  C      -8.658808     -3.298578      4.224914
  C      -7.427691     -3.728524      3.677618
  C      -6.461069     -2.767718      3.247405
  O      -5.234575     -3.049833      3.033094
  C      -6.802312     -1.359295      2.904424
  F      -5.752783     -0.546172      3.169855
  S      -8.128786     -0.803340      2.170140
  C      -2.163019     -5.358758      5.853594
  C      -0.792573     -5.512382      6.100850
  C      -0.207278     -5.006870      7.254021
  C      -1.021872     -4.338254      8.164316
  F      -0.469514     -3.836114      9.288940
  C      -2.368720     -4.140233      7.939792
  C      -2.979001     -4.621948      6.761381
  C      -4.334907     -4.190669      6.439774
  O      -4.707742     -4.056580      5.188359
  C      -5.334807     -3.797846      7.407153
  F      -6.362920     -3.125669      6.798480
  S      -5.448203     -4.130701      9.002874
  H      -4.225546     -2.783557     -0.734704
  H      -4.117975     -0.351821     -1.168995
  H      -2.305879      0.313805      2.659611
  H      -8.084647     -7.105071      3.708340
  H     -10.203422     -6.298696      4.630190
  H      -8.842536     -2.243068      4.410315
  H      -0.157928     -6.046065      5.398700
  H       0.856557     -5.133377      7.451336
  H      -2.949830     -3.566014      8.657054
  N      -4.041283     -6.445500      4.681273
  H      -4.459041     -6.232133      5.598104
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.428147633137
  N      -3.431208     -4.015246      1.505551
  C      -3.377987     -4.903803      0.360483
  C      -2.752889     -6.176678      0.874051
  N      -3.510191     -6.613466      2.073220
  C      -4.801184     -7.228094      1.638140
  C      -5.912641     -7.026594      2.644809
  N      -5.964704     -5.611472      3.037578
  Mo     -4.131247     -4.745005      3.445973
  N      -2.724657     -5.968993      4.682438
  C      -1.839275     -6.851665      3.872942
  C      -2.689477     -7.579541      2.857159
  H      -1.347823     -7.585003      4.530177
  H      -1.071837     -6.221155      3.405092
  H      -3.359632     -8.277076      3.365988
  H      -2.044400     -8.153987      2.174692
  H      -6.849556     -7.324617      2.152653
  H      -5.771773     -7.663577      3.531890
  H      -5.096370     -6.746954      0.698118
  H      -4.646947     -8.298602      1.429492
  H      -2.757360     -4.483456     -0.444874
  H      -4.381016     -5.093000     -0.066215
  H      -1.718272     -5.972526      1.181052
  H      -2.749011     -6.981593      0.120975
  C      -3.334107     -2.673516      1.245301
  C      -3.776475     -2.126225      0.013570
  C      -3.725736     -0.766538     -0.236467
  C      -3.200484      0.089351      0.739213
  F      -3.188366      1.416557      0.497911
  C      -2.704149     -0.386441      1.933148
  C      -2.752913     -1.768108      2.204781
  C      -2.148068     -2.322126      3.390189
  O      -2.453568     -3.467889      3.838926
  C      -1.030547     -1.655836      4.118655
  F      -1.000252     -2.068977      5.407460
  S       0.118051     -0.681279      3.530703
  C      -7.170891     -5.138364      3.487707
  C      -8.228899     -6.032964      3.812524
  C      -9.423316     -5.591662      4.347340
  C      -9.620448     -4.220614      4.556979
  F     -10.780686     -3.807555      5.105773
  C      -8.657840     -3.299073      4.226915
  C      -7.427954     -3.728852      3.677444
  C      -6.461680     -2.768111      3.244761
  O      -5.234316     -3.051392      3.034925
  C      -6.804286     -1.362554      2.895755
  F      -5.750426     -0.548748      3.143347
  S      -8.141422     -0.805614      2.180897
  C      -2.162733     -5.356018      5.851908
  C      -0.791342     -5.506411      6.097116
  C      -0.205089     -4.997916      7.248393
  C      -1.019198     -4.329502      8.159337
  F      -0.465633     -3.824762      9.282165
  C      -2.366806     -4.134545      7.936902
  C      -2.978187     -4.619207      6.760171
  C      -4.336041     -4.191440      6.440656
  O      -4.711651     -4.060991      5.190261
  C      -5.336162     -3.801214      7.409576
  F      -6.367001     -3.133322      6.801585
  S      -5.449986     -4.141314      9.003573
  H      -4.222687     -2.780810     -0.733739
  H      -4.110055     -0.349633     -1.168087
  H      -2.302434      0.312796      2.663011
  H      -8.084676     -7.105081      3.709069
  H     -10.202188     -6.299012      4.634575
  H      -8.841274     -2.243613      4.412975
  H      -0.156780     -6.039887      5.394778
  H       0.859400     -5.121877      7.443856
  H      -2.947612     -3.560449      8.654416
  N      -4.040522     -6.449094      4.674713
  H      -4.461072     -6.241699      5.591482
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.428160076021
  N      -3.432744     -4.014827      1.504887
  C      -3.381051     -4.903429      0.359923
  C      -2.754118     -6.175672      0.872478
  N      -3.509037     -6.613173      2.072607
  C      -4.799897     -7.228973      1.639342
  C      -5.911295     -7.026557      2.646029
  N      -5.963764     -5.610987      3.037446
  Mo     -4.131498     -4.743035      3.445411
  N      -2.722823     -5.967137      4.679881
  C      -1.835671     -6.847506      3.869897
  C      -2.685514     -7.577479      2.855391
  H      -1.342044     -7.579510      4.527001
  H      -1.070180     -6.215460      3.401025
  H      -3.353413     -8.276264      3.365406
  H      -2.040047     -8.150664      2.172196
  H      -6.848121     -7.325669      2.154553
  H      -5.769946     -7.662515      3.533773
  H      -5.095275     -6.749443      0.698552
  H      -4.645460     -8.299801      1.432290
  H      -2.761380     -4.483051     -0.446223
  H      -4.384463     -5.092750     -0.065809
  H      -1.719059     -5.970666      1.177214
  H      -2.750901     -6.980260      0.118988
  C      -3.334530     -2.673144      1.243949
  C      -3.776991     -2.126562      0.011867
  C      -3.725247     -0.767137     -0.239532
  C      -3.199077      0.089160      0.735302
  F      -3.186263      1.416192      0.493087
  C      -2.702947     -0.385997      1.929536
  C      -2.752453     -1.767485      2.202371
  C      -2.148407     -2.320415      3.388464
  O      -2.454474     -3.465403      3.838926
  C      -1.030533     -1.653882      4.116578
  F      -1.002459     -2.064159      5.406251
  S       0.122833     -0.686433      3.526304
  C      -7.170070     -5.137640      3.488090
  C      -8.227498     -6.032127      3.815078
  C      -9.421253     -5.590704      4.351493
  C      -9.618022     -4.219718      4.561056
  F     -10.777118     -3.806447      5.112118
  C      -8.655913     -3.298257      4.228926
  C      -7.427085     -3.728170      3.677578
  C      -6.461318     -2.767234      3.243157
  O      -5.233426     -3.050478      3.035322
  C      -6.805205     -1.363314      2.890605
  F      -5.750350     -0.548455      3.130462
  S      -8.147512     -0.807827      2.183797
  C      -2.163948     -5.356351      5.851878
  C      -0.792794     -5.506646      6.098966
  C      -0.208824     -5.002036      7.253013
  C      -1.024916     -4.337935      8.165384
  F      -0.473575     -3.837574      9.291230
  C      -2.372160     -4.142843      7.941272
  C      -2.981205     -4.622926      6.761395
  C      -4.338035     -4.192604      6.441006
  O      -4.712956     -4.060713      5.190594
  C      -5.338030     -3.800662      7.409604
  F      -6.365840     -3.128173      6.801855
  S      -5.452604     -4.141017      9.003445
  H      -4.224217     -2.781545     -0.734438
  H      -4.109784     -0.350775     -1.171291
  H      -2.301080      0.313613      2.658909
  H      -8.083280     -7.104208      3.712314
  H     -10.199570     -6.297936      4.640178
  H      -8.838906     -2.242752      4.415120
  H      -0.156551     -6.037000      5.395778
  H       0.855492     -5.125723      7.449573
  H      -2.954525     -3.571952      8.660101
  N      -4.038564     -6.445936      4.675917
  H      -4.459079     -6.239477      5.592988
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.428172162760
  N      -3.435039     -4.014697      1.506120
  C      -3.383101     -4.902903      0.360839
  C      -2.755426     -6.175119      0.872657
  N      -3.509311     -6.613409      2.072885
  C      -4.800162     -7.229781      1.640453
  C      -5.911571     -7.026477      2.647052
  N      -5.964201     -5.610594      3.037437
  Mo     -4.133191     -4.742141      3.446215
  N      -2.723120     -5.966882      4.679473
  C      -1.834758     -6.845580      3.868984
  C      -2.684329     -7.576732      2.855023
  H      -1.339540     -7.576700      4.525880
  H      -1.070607     -6.212370      3.399412
  H      -3.350878     -8.276295      3.365643
  H      -2.038524     -8.149127      2.171424
  H      -6.848486     -7.326433      2.156214
  H      -5.769747     -7.661496      3.535423
  H      -5.095567     -6.751313      0.699126
  H      -4.645846     -8.300859      1.434481
  H      -2.763115     -4.482187     -0.444920
  H      -4.386236     -5.092012     -0.065580
  H      -1.720123     -5.969847      1.176318
  H      -2.752401     -6.979178      0.118544
  C      -3.335096     -2.672968      1.245080
  C      -3.776063     -2.126385      0.012378
  C      -3.721895     -0.767232     -0.239963
  C      -3.194259      0.088800      0.734392
  F      -3.178385      1.415589      0.491026
  C      -2.699547     -0.386412      1.929091
  C      -2.752348     -1.767610      2.203142
  C      -2.149364     -2.320275      3.389457
  O      -2.455630     -3.464869      3.840797
  C      -1.031198     -1.653419      4.117183
  F      -1.005057     -2.060501      5.407864
  S       0.124160     -0.689863      3.524771
  C      -7.170692     -5.137330      3.488253
  C      -8.227884     -6.032042      3.814759
  C      -9.421808     -5.590994      4.351335
  C      -9.618677     -4.220201      4.561489
  F     -10.777681     -3.807174      5.112904
  C      -8.656695     -3.298458      4.229276
  C      -7.428012     -3.728080      3.677726
  C      -6.462195     -2.766601      3.243577
  O      -5.233633     -3.049618      3.038298
  C      -6.806829     -1.364043      2.887812
  F      -5.750927     -0.548582      3.120802
  S      -8.151517     -0.810646      2.183387
  C      -2.164580     -5.356078      5.851378
  C      -0.792966     -5.504912      6.097002
  C      -0.208423     -5.000801      7.250866
  C      -1.024415     -4.338490      8.164713
  F      -0.472503     -3.838695      9.290513
  C      -2.371989     -4.144495      7.941964
  C      -2.981884     -4.624193      6.762233
  C      -4.338938     -4.193920      6.442734
  O      -4.715133     -4.062074      5.192716
  C      -5.339168     -3.802648      7.411726
  F      -6.366082     -3.128477      6.804586
  S      -5.455427     -4.146922      9.004576
  H      -4.223898     -2.781263     -0.733642
  H      -4.105149     -0.350876     -1.172246
  H      -2.296313      0.312963      2.658045
  H      -8.083688     -7.104113      3.711262
  H     -10.200085     -6.298459      4.639537
  H      -8.839694     -2.243006      4.415720
  H      -0.156678     -6.033440      5.392399
  H       0.856292     -5.123203      7.446102
  H      -2.954134     -3.574694      8.661784
  N      -4.038480     -6.445077      4.676130
  H      -4.458126     -6.239720      5.593796
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.428175537878
  N      -3.436137     -4.014891      1.506948
  C      -3.383926     -4.902659      0.361240
  C      -2.755878     -6.175106      0.872369
  N      -3.509247     -6.613883      2.072490
  C      -4.800171     -7.230298      1.640481
  C      -5.911697     -7.025827      2.646796
  N      -5.964243     -5.609795      3.036486
  Mo     -4.134252     -4.741106      3.446453
  N      -2.722895     -5.966215      4.678780
  C      -1.834176     -6.844573      3.868059
  C      -2.683857     -7.576533      2.854748
  H      -1.338012     -7.574972      4.524999
  H      -1.070940     -6.210885      3.397639
  H      -3.349842     -8.276174      3.365964
  H      -2.037886     -8.149002      2.171304
  H      -6.848646     -7.326269      2.156309
  H      -5.769669     -7.660188      3.535628
  H      -5.095249     -6.752625      0.698629
  H      -4.646280     -8.301635      1.435553
  H      -2.763690     -4.481649     -0.444182
  H      -4.386874     -5.091514     -0.065677
  H      -1.720318     -5.970010      1.175200
  H      -2.753199     -6.978614      0.117622
  C      -3.335234     -2.673066      1.245628
  C      -3.775545     -2.126638      0.012520
  C      -3.720642     -0.767653     -0.240367
  C      -3.192880      0.088559      0.733850
  F      -3.176248      1.415233      0.489922
  C      -2.698852     -0.386397      1.928821
  C      -2.752499     -1.767551      2.203414
  C      -2.149990     -2.319762      3.389939
  O      -2.456110     -3.464078      3.842158
  C      -1.031556     -1.652555      4.117249
  F      -1.007831     -2.055893      5.409168
  S       0.125736     -0.692566      3.523136
  C      -7.170722     -5.136618      3.488016
  C      -8.227431     -6.031536      3.815127
  C      -9.421195     -5.590754      4.352569
  C      -9.618079     -4.220080      4.562991
  F     -10.776598     -3.807154      5.115446
  C      -8.656436     -3.298137      4.229901
  C      -7.428227     -3.727579      3.677473
  C      -6.462530     -2.765687      3.243168
  O      -5.233195     -3.048518      3.040779
  C      -6.807606     -1.364511      2.884027
  F      -5.750909     -0.548449      3.110722
  S      -8.154502     -0.813146      2.181613
  C      -2.164718     -5.355818      5.851068
  C      -0.792918     -5.503537      6.096332
  C      -0.208700     -5.000577      7.250830
  C      -1.025362     -4.340631      8.165907
  F      -0.473917     -3.842309      9.292575
  C      -2.373018     -4.147450      7.943437
  C      -2.982629     -4.625636      6.762860
  C      -4.339476     -4.195187      6.443836
  O      -4.717036     -4.063498      5.194236
  C      -5.338782     -3.802263      7.413329
  F      -6.365172     -3.127034      6.806666
  S      -5.455195     -4.147981      9.005827
  H      -4.223517     -2.781665     -0.733273
  H      -4.103365     -0.351507     -1.172956
  H      -2.295679      0.313104      2.657694
  H      -8.083323     -7.103609      3.711369
  H     -10.199139     -6.298415      4.641180
  H      -8.839277     -2.242692      4.416456
  H      -0.156082     -6.030055      5.390728
  H       0.856170     -5.122141      7.445720
  H      -2.955696     -3.579377      8.664237
  N      -4.037968     -6.444820      4.675160
  H      -4.457005     -6.241578      5.593504
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670621-X3A1/orca E -7542.428177732518
  N      -3.435869     -4.015490      1.507854
  C      -3.383279     -4.902811      0.361689
  C      -2.755459     -6.175634      0.872418
  N      -3.509050     -6.614462      2.072228
  C      -4.800125     -7.230327      1.639983
  C      -5.911886     -7.025125      2.645953
  N      -5.964404     -5.609146      3.035633
  Mo     -4.134652     -4.740666      3.446833
  N      -2.723142     -5.966080      4.678696
  C      -1.834351     -6.844619      3.867880
  C      -2.684111     -7.576978      2.854950
  H      -1.337767     -7.574573      4.524938
  H      -1.071617     -6.210682      3.396987
  H      -3.350233     -8.276381      3.366316
  H      -2.037998     -8.149875      2.171958
  H      -6.848749     -7.325607      2.155330
  H      -5.769969     -7.659396      3.534876
  H      -5.094701     -6.752588      0.697981
  H      -4.646767     -8.301770      1.435325
  H      -2.762863     -4.481462     -0.443387
  H      -4.386132     -5.091530     -0.065515
  H      -1.719770     -5.971080      1.175163
  H      -2.753066     -6.978821      0.117324
  C      -3.335169     -2.673525      1.246367
  C      -3.775481     -2.127270      0.013156
  C      -3.720872     -0.768334     -0.239875
  C      -3.193313      0.088163      0.734234
  F      -3.176977      1.414789      0.490066
  C      -2.699236     -0.386516      1.929247
  C      -2.752704     -1.767663      2.204006
  C      -2.150215     -2.319517      3.390713
  O      -2.456011     -3.463766      3.843313
  C      -1.031840     -1.651892      4.117733
  F      -1.008213     -2.054536      5.409943
  S       0.125393     -0.692264      3.523102
  C      -7.170832     -5.136069      3.487576
  C      -8.227300     -6.031099      3.815131
  C      -9.421033     -5.590409      4.352835
  C      -9.618082     -4.219737      4.563033
  F     -10.776487     -3.806833      5.115706
  C      -8.656612     -3.297725      4.229564
  C      -7.428451     -3.727115      3.677017
  C      -6.462773     -2.765035      3.243037
  O      -5.232947     -3.047656      3.042411
  C      -6.807764     -1.364341      2.882580
  F      -5.751344     -0.547842      3.108253
  S      -8.154849     -0.814075      2.179351
  C      -2.164626     -5.355876      5.850994
  C      -0.792739     -5.503124      6.095646
  C      -0.208195     -5.000264      7.250037
  C      -1.024833     -4.340813      8.165531
  F      -0.473220     -3.842559      9.292154
  C      -2.372568     -4.147914      7.943543
  C      -2.982648     -4.625962      6.763061
  C      -4.339486     -4.195680      6.444444
  O      -4.718275     -4.064582      5.195150
  C      -5.338559     -3.802390      7.414200
  F      -6.364172     -3.125592      6.808042
  S      -5.455526     -4.149143      9.006446
  H      -4.223225     -2.782483     -0.732609
  H      -4.103580     -0.352398     -1.172564
  H      -2.296308      0.313194      2.658064
  H      -8.083263     -7.103186      3.711546
  H     -10.198747     -6.298180      4.641805
  H      -8.839424     -2.242244      4.415911
  H      -0.155979     -6.029055      5.389543
  H       0.856770     -5.121563      7.444538
  H      -2.955102     -3.580087      8.664632
  N      -4.038134     -6.445168      4.674577
  H      -4.457061     -6.243194      5.593229
