90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.223189428894
  N      -3.223872     -4.175988      2.666464
  C      -2.860986     -5.042929      1.559165
  C      -2.287535     -6.312079      2.176524
  N      -3.195349     -6.716869      3.277056
  C      -4.328271     -7.466777      2.688066
  C      -5.562097     -7.174438      3.526826
  N      -5.503653     -5.772451      3.861430
  Mo     -3.845537     -4.909292      4.354532
  N      -2.131010     -5.391764      5.053970
  C      -1.540286     -6.715874      5.051029
  C      -2.462304     -7.600051      4.210111
  H      -1.464403     -7.114168      6.070807
  H      -0.522479     -6.685475      4.641132
  H      -3.191099     -8.100209      4.855363
  H      -1.896879     -8.356357      3.655105
  H      -6.462974     -7.423680      2.960131
  H      -5.577514     -7.776407      4.451098
  H      -4.507655     -7.108096      1.671301
  H      -4.112350     -8.537899      2.647246
  H      -2.106820     -4.582588      0.917307
  H      -3.749263     -5.261808      0.948170
  H      -1.297762     -6.089599      2.583759
  H      -2.190408     -7.117668      1.442184
  C      -3.011501     -2.759887      2.426226
  C      -4.050676     -2.188932      1.412157
  C      -3.851318     -0.729078      1.174737
  S      -3.542790     -0.124701     -0.327812
  C      -3.915871      0.203453      2.286605
  O      -4.042813     -0.111310      3.458146
  C      -1.589634     -2.416507      2.013379
  C      -1.143219     -2.420004      0.694671
  C       0.162161     -2.066756      0.390223
  C       1.046950     -1.692551      1.386508
  C       0.587355     -1.681555      2.689787
  F       1.421878     -1.301431      3.687308
  C      -0.705747     -2.040883      3.018302
  C      -6.777278     -5.142187      4.226050
  C      -7.014034     -3.882733      3.355520
  C      -6.688624     -2.606330      4.082171
  S      -7.760463     -1.309384      3.993249
  C      -5.510549     -2.491344      4.796899
  O      -4.644210     -3.440221      4.793692
  C      -7.976107     -6.069063      4.167901
  C      -8.444236     -6.643894      5.343154
  C      -9.549572     -7.478934      5.333971
  C     -10.208632     -7.757389      4.149379
  C      -9.730101     -7.181893      2.986695
  F     -10.354164     -7.442775      1.814170
  C      -8.628575     -6.347420      2.969708
  C      -1.620260     -4.500865      6.061928
  C      -2.298583     -4.840981      7.438076
  C      -3.764358     -4.892789      7.224851
  S      -4.462894     -6.286352      6.543055
  C      -4.632638     -3.818938      7.574195
  O      -5.809148     -3.735289      7.223540
  C      -0.102004     -4.494978      6.117335
  C       0.593259     -4.416376      4.912565
  C       1.975396     -4.396183      4.886846
  C       2.698482     -4.444046      6.066934
  C       1.995834     -4.514878      7.253274
  F       2.676210     -4.558091      8.423155
  C       0.612587     -4.547576      7.304445
  H      -3.186647     -2.245920      3.378206
  H      -5.040560     -2.323849      1.856916
  H      -4.003672     -2.722935      0.464398
  H      -3.823869      1.261268      1.993998
  H      -1.808982     -2.662766     -0.117405
  H       0.489229     -2.071310     -0.637385
  H       2.061684     -1.401459      1.167900
  H      -1.022157     -2.003275      4.049075
  H      -6.704724     -4.815121      5.277734
  H      -6.404728     -3.961716      2.445165
  H      -8.060114     -3.831342      3.053527
  H      -5.282287     -1.574158      5.333363
  H      -7.946140     -6.429871      6.276639
  H      -9.904058     -7.911258      6.256280
  H     -11.074541     -8.398824      4.117275
  H      -8.305612     -5.929437      2.029205
  H      -1.949626     -3.473932      5.801382
  H      -1.921516     -5.805025      7.787084
  H      -2.045763     -4.059427      8.154129
  H      -4.179505     -3.023955      8.197166
  H       0.038290     -4.355697      3.987584
  H       2.497013     -4.335594      3.945005
  H       3.776092     -4.422312      6.077446
  H       0.139770     -4.606808      8.270209
  N      -2.471966     -3.290190      4.523970
  H      -1.543136     -3.590288      4.816506
  H      -2.768391     -2.591366      5.203779
  H      -2.341889     -2.790137      3.645683
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.342417866151
  N      -3.240983     -4.114346      2.663401
  C      -2.862889     -4.992472      1.568807
  C      -2.270644     -6.251126      2.193339
  N      -3.177166     -6.669169      3.292910
  C      -4.298769     -7.434617      2.698414
  C      -5.543787     -7.157298      3.528007
  N      -5.510790     -5.750546      3.860391
  Mo     -3.857236     -4.863587      4.369112
  N      -2.125306     -5.364445      5.120079
  C      -1.541616     -6.689779      5.105063
  C      -2.445424     -7.551548      4.234077
  H      -1.489996     -7.110166      6.118851
  H      -0.513956     -6.654296      4.718209
  H      -3.183834     -8.056286      4.865107
  H      -1.871299     -8.302464      3.678212
  H      -6.436325     -7.421035      2.953218
  H      -5.558507     -7.759016      4.453871
  H      -4.476672     -7.079366      1.679409
  H      -4.066711     -8.503723      2.660585
  H      -2.114946     -4.524562      0.923485
  H      -3.747023     -5.233992      0.957701
  H      -1.283639     -6.015311      2.601755
  H      -2.162622     -7.058195      1.460112
  C      -3.045751     -2.695433      2.376118
  C      -4.079068     -2.148886      1.340904
  C      -3.877363     -0.693987      1.066370
  S      -3.561051     -0.123239     -0.450151
  C      -3.946319      0.266159      2.158854
  O      -4.078368     -0.023920      3.340749
  C      -1.612276     -2.367374      1.939952
  C      -1.209282     -2.430489      0.605247
  C       0.089913     -2.111024      0.234740
  C       1.021539     -1.712804      1.179400
  C       0.612685     -1.639985      2.497927
  F       1.496512     -1.242205      3.445721
  C      -0.674929     -1.958907      2.893694
  C      -6.801609     -5.133972      4.212177
  C      -7.052790     -3.877547      3.337613
  C      -6.757826     -2.589456      4.060747
  S      -7.850020     -1.310403      3.955862
  C      -5.585658     -2.449468      4.787209
  O      -4.696191     -3.386580      4.799601
  C      -7.985890     -6.079957      4.144521
  C      -8.455876     -6.661466      5.318499
  C      -9.550107     -7.515533      5.300423
  C     -10.195510     -7.806422      4.108007
  C      -9.714775     -7.223744      2.947439
  F     -10.325472     -7.496477      1.768734
  C      -8.624974     -6.370832      2.939235
  C      -1.572771     -4.542272      6.207990
  C      -2.276871     -4.955239      7.551393
  C      -3.749350     -4.937905      7.330911
  S      -4.443519     -6.279021      6.553979
  C      -4.592595     -3.863109      7.753193
  O      -5.768695     -3.716925      7.411519
  C      -0.054557     -4.574993      6.254357
  C       0.631008     -4.401288      5.051030
  C       2.013700     -4.391360      5.010370
  C       2.750559     -4.552391      6.175196
  C       2.058080     -4.720632      7.361139
  F       2.752000     -4.873659      8.515003
  C       0.672806     -4.739890      7.426696
  H      -3.237807     -2.151174      3.301300
  H      -5.071933     -2.273305      1.785203
  H      -4.028115     -2.706892      0.405600
  H      -3.852207      1.319133      1.841782
  H      -1.909476     -2.698409     -0.172242
  H       0.376206     -2.164913     -0.806048
  H       2.034407     -1.451093      0.909406
  H      -0.938149     -1.869858      3.935619
  H      -6.743211     -4.804489      5.264264
  H      -6.433680     -3.949236      2.432016
  H      -8.097674     -3.844114      3.026157
  H      -5.377665     -1.524476      5.320584
  H      -7.967759     -6.437516      6.257616
  H      -9.906851     -7.953305      6.222122
  H     -11.052812     -8.462838      4.068680
  H      -8.299587     -5.947788      1.999075
  H      -1.862752     -3.502191      6.054120
  H      -1.938460     -5.956411      7.834635
  H      -1.999896     -4.234302      8.323269
  H      -4.116267     -3.126457      8.432011
  H       0.067157     -4.250685      4.139388
  H       2.523060     -4.247264      4.068310
  H       3.830753     -4.542155      6.175163
  H       0.207867     -4.875122      8.391329
  N      -2.500978     -3.188974      4.523184
  H      -1.565844     -3.455732      4.809380
  H      -2.810948     -2.481734      5.194408
  H      -2.374773     -2.698938      3.623792
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.411304951856
  N      -3.250136     -4.067172      2.670653
  C      -2.861604     -4.956209      1.586337
  C      -2.258039     -6.206019      2.211635
  N      -3.164809     -6.637008      3.307866
  C      -4.282399     -7.406020      2.702152
  C      -5.537131     -7.145627      3.522328
  N      -5.528005     -5.736364      3.865734
  Mo     -3.868403     -4.834598      4.403285
  N      -2.114482     -5.359898      5.187468
  C      -1.541882     -6.691488      5.149573
  C      -2.435373     -7.528070      4.251654
  H      -1.506344     -7.137346      6.155751
  H      -0.507542     -6.654466      4.775124
  H      -3.182480     -8.038921      4.868333
  H      -1.857201     -8.273184      3.687666
  H      -6.421620     -7.415813      2.935347
  H      -5.554092     -7.756942      4.444193
  H      -4.456048     -7.044032      1.683420
  H      -4.038887     -8.474541      2.658585
  H      -2.116696     -4.484179      0.938647
  H      -3.742802     -5.214981      0.972767
  H      -1.271962     -5.965424      2.623675
  H      -2.144233     -7.012875      1.475317
  C      -3.063090     -2.644133      2.342162
  C      -4.083101     -2.114680      1.282812
  C      -3.873327     -0.663829      0.978951
  S      -3.540121     -0.113787     -0.545420
  C      -3.950242      0.315138      2.062522
  O      -4.094634      0.035846      3.251860
  C      -1.613603     -2.332312      1.891107
  C      -1.242796     -2.450906      0.545848
  C       0.053005     -2.166223      0.124246
  C       1.022305     -1.748440      1.027101
  C       0.650750     -1.617979      2.354274
  F       1.570808     -1.205217      3.263153
  C      -0.632705     -1.896390      2.800859
  C      -6.837782     -5.131509      4.209777
  C      -7.102387     -3.867819      3.343503
  C      -6.839327     -2.571779      4.071183
  S      -7.948241     -1.307403      3.958208
  C      -5.671843     -2.413159      4.811657
  O      -4.757175     -3.339503      4.836380
  C      -8.008308     -6.094655      4.123118
  C      -8.480914     -6.695026      5.291043
  C      -9.565608     -7.567936      5.254914
  C     -10.197946     -7.858841      4.050292
  C      -9.713902     -7.256667      2.897324
  F     -10.312048     -7.529034      1.709104
  C      -8.634989     -6.385549      2.906807
  C      -1.543572     -4.578489      6.315114
  C      -2.263740     -5.025937      7.638323
  C      -3.740635     -4.970829      7.413268
  S      -4.434236     -6.280480      6.583334
  C      -4.561388     -3.885344      7.877630
  O      -5.737977     -3.688660      7.549475
  C      -0.024238     -4.625089      6.342819
  C       0.643525     -4.395337      5.132873
  C       2.028142     -4.379383      5.066367
  C       2.787735     -4.596236      6.213429
  C       2.113221     -4.822528      7.404954
  F       2.829715     -5.029231      8.538437
  C       0.725322     -4.844990      7.496070
  H      -3.282145     -2.066572      3.232101
  H      -5.082254     -2.228762      1.722066
  H      -4.026229     -2.692653      0.357281
  H      -3.850116      1.367544      1.731866
  H      -1.971058     -2.739318     -0.203209
  H       0.307860     -2.265853     -0.925627
  H       2.035407     -1.515870      0.717832
  H      -0.850975     -1.757621      3.850440
  H      -6.792980     -4.810953      5.265785
  H      -6.472650     -3.924951      2.441899
  H      -8.146074     -3.848285      3.021735
  H      -5.481248     -1.483946      5.348265
  H      -8.001485     -6.470456      6.239151
  H      -9.925659     -8.021125      6.172790
  H     -11.048160     -8.530064      3.996490
  H      -8.306335     -5.947027      1.970065
  H      -1.814616     -3.533868      6.213521
  H      -1.946815     -6.044851      7.889019
  H      -1.974178     -4.335933      8.439314
  H      -4.059357     -3.186620      8.584015
  H       0.063515     -4.201635      4.234951
  H       2.518536     -4.185019      4.116574
  H       3.871865     -4.584091      6.195846
  H       0.274171     -5.024376      8.464977
  N      -2.490788     -3.122669      4.592936
  H      -1.556344     -3.377237      4.880359
  H      -2.804792     -2.415585      5.267469
  H      -2.367776     -2.636924      3.666300
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.455281229391
  N      -3.256721     -4.026172      2.657498
  C      -2.862258     -4.934088      1.588819
  C      -2.250731     -6.170859      2.220473
  N      -3.155505     -6.606548      3.316840
  C      -4.274862     -7.378165      2.710136
  C      -5.533166     -7.126966      3.523560
  N      -5.544592     -5.714832      3.866995
  Mo     -3.874873     -4.796820      4.423990
  N      -2.099822     -5.348605      5.243527
  C      -1.545922     -6.690112      5.180422
  C      -2.431462     -7.504398      4.262168
  H      -1.527779     -7.159912      6.178503
  H      -0.505340     -6.656348      4.817292
  H      -3.188139     -8.016667      4.867008
  H      -1.854476     -8.248155      3.691548
  H      -6.412193     -7.405290      2.929508
  H      -5.550411     -7.742451      4.444572
  H      -4.446603     -7.014833      1.690538
  H      -4.022627     -8.446422      2.666271
  H      -2.120301     -4.467132      0.933655
  H      -3.741510     -5.211699      0.975715
  H      -1.264508     -5.927149      2.634099
  H      -2.135283     -6.982234      1.486034
  C      -3.083197     -2.603608      2.295471
  C      -4.096877     -2.098544      1.215979
  C      -3.896142     -0.650121      0.885313
  S      -3.556140     -0.111628     -0.644118
  C      -3.990792      0.342770      1.962794
  O      -4.143243      0.067896      3.155041
  C      -1.623764     -2.300653      1.844207
  C      -1.251488     -2.457690      0.499475
  C       0.049036     -2.197525      0.068075
  C       1.027227     -1.768507      0.961317
  C       0.654048     -1.599064      2.285735
  F       1.580420     -1.181330      3.188579
  C      -0.634552     -1.846516      2.739518
  C      -6.868989     -5.119453      4.201864
  C      -7.148016     -3.856248      3.336095
  C      -6.915122     -2.549121      4.057473
  S      -8.036568     -1.298177      3.930588
  C      -5.751790     -2.368931      4.807693
  O      -4.815730     -3.279191      4.850512
  C      -8.023571     -6.101177      4.107712
  C      -8.492936     -6.712282      5.274695
  C      -9.565022     -7.605168      5.230967
  C     -10.187345     -7.905846      4.019973
  C      -9.705871     -7.292170      2.869475
  F     -10.295099     -7.573896      1.676709
  C      -8.641022     -6.401679      2.885934
  C      -1.511820     -4.619583      6.405239
  C      -2.238393     -5.093883      7.711983
  C      -3.713718     -4.992566      7.484793
  S      -4.420376     -6.263006      6.608550
  C      -4.498487     -3.891084      7.989933
  O      -5.670696     -3.637143      7.682689
  C       0.007894     -4.684768      6.410610
  C       0.664450     -4.396866      5.201528
  C       2.051093     -4.377146      5.117906
  C       2.825243     -4.655454      6.246357
  C       2.162075     -4.942028      7.433721
  F       2.893807     -5.208037      8.546316
  C       0.772809     -4.964668      7.542928
  H      -3.329449     -1.996720      3.160255
  H      -5.099777     -2.214019      1.652393
  H      -4.031162     -2.693572      0.299935
  H      -3.897897      1.395983      1.622836
  H      -1.985198     -2.759766     -0.242563
  H       0.301843     -2.328442     -0.982176
  H       2.046692     -1.557893      0.646493
  H      -0.841054     -1.673877      3.791092
  H      -6.833712     -4.801106      5.258967
  H      -6.510062     -3.904818      2.437675
  H      -8.190615     -3.852355      3.005622
  H      -5.574529     -1.432960      5.340523
  H      -8.019305     -6.479348      6.227318
  H      -9.923692     -8.067239      6.148745
  H     -11.028249     -8.593072      3.959733
  H      -8.313734     -5.954069      1.949277
  H      -1.764211     -3.567303      6.360312
  H      -1.947745     -6.129232      7.932460
  H      -1.929281     -4.435850      8.537336
  H      -3.962251     -3.235665      8.717675
  H       0.075435     -4.157007      4.317114
  H       2.528454     -4.129846      4.168602
  H       3.912252     -4.644071      6.217801
  H       0.329390     -5.189984      8.509838
  N      -2.480695     -3.034125      4.630067
  H      -1.539190     -3.267341      4.916498
  H      -2.802139     -2.324291      5.300174
  H      -2.370566     -2.572285      3.693802
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.481582887874
  N      -3.254063     -3.992565      2.655956
  C      -2.858595     -4.912734      1.598121
  C      -2.243771     -6.141133      2.230978
  N      -3.148815     -6.582837      3.323057
  C      -4.272874     -7.347717      2.711648
  C      -5.531100     -7.103461      3.519568
  N      -5.555716     -5.691915      3.867163
  Mo     -3.876255     -4.768123      4.448427
  N      -2.087817     -5.347743      5.293970
  C      -1.552862     -6.698378      5.199769
  C      -2.433903     -7.492552      4.263479
  H      -1.549399     -7.192727      6.187425
  H      -0.507664     -6.667300      4.846088
  H      -3.199894     -8.007491      4.855203
  H      -1.860648     -8.234189      3.684381
  H      -6.405786     -7.383386      2.918262
  H      -5.551567     -7.726914      4.436294
  H      -4.440137     -6.977371      1.693273
  H      -4.017057     -8.415858      2.661859
  H      -2.117350     -4.451493      0.937050
  H      -3.735841     -5.200454      0.983723
  H      -1.258008     -5.899826      2.649228
  H      -2.128255     -6.954192      1.496224
  C      -3.089946     -2.574525      2.268759
  C      -4.097819     -2.092436      1.171479
  C      -3.909191     -0.647401      0.815834
  S      -3.562901     -0.122536     -0.717121
  C      -4.023710      0.361587      1.882952
  O      -4.184908      0.097016      3.075994
  C      -1.627809     -2.273693      1.801626
  C      -1.278165     -2.468111      0.453429
  C       0.016382     -2.233164     -0.011398
  C       1.018660     -1.793708      0.851299
  C       0.668832     -1.583594      2.176555
  F       1.618295     -1.159874      3.053948
  C      -0.615338     -1.798755      2.660897
  C      -6.889467     -5.105204      4.194684
  C      -7.177820     -3.840948      3.334341
  C      -6.969626     -2.531035      4.057451
  S      -8.096128     -1.287395      3.924123
  C      -5.811378     -2.341330      4.818282
  O      -4.861928     -3.235411      4.873373
  C      -8.030809     -6.100837      4.091381
  C      -8.496404     -6.725011      5.254433
  C      -9.556580     -7.633269      5.201650
  C     -10.170544     -7.937119      3.985831
  C      -9.692592     -7.309746      2.840312
  F     -10.274904     -7.594281      1.643707
  C      -8.640771     -6.403820      2.865215
  C      -1.496369     -4.666015      6.478811
  C      -2.223701     -5.163559      7.775225
  C      -3.694062     -5.028680      7.546236
  S      -4.417667     -6.258271      6.629556
  C      -4.443990     -3.914019      8.083684
  O      -5.609251     -3.611866      7.798291
  C       0.023148     -4.733385      6.471092
  C       0.674412     -4.389609      5.272094
  C       2.061719     -4.350229      5.186112
  C       2.842529     -4.672288      6.300408
  C       2.184347     -5.017990      7.474905
  F       2.923277     -5.326993      8.572427
  C       0.794903     -5.055721      7.588113
  H      -3.360318     -1.941155      3.109358
  H      -5.103274     -2.212327      1.604268
  H      -4.022424     -2.702274      0.264690
  H      -3.939213      1.412999      1.530089
  H      -2.029788     -2.783690     -0.266927
  H       0.246414     -2.395678     -1.064191
  H       2.036600     -1.605993      0.512655
  H      -0.788130     -1.587760      3.712335
  H      -6.861597     -4.793767      5.253658
  H      -6.532567     -3.878313      2.439316
  H      -8.218299     -3.847688      2.994164
  H      -5.643073     -1.403573      5.353276
  H      -8.027207     -6.489148      6.210410
  H      -9.913079     -8.105831      6.116915
  H     -11.002665     -8.636696      3.918137
  H      -8.315668     -5.944903      1.931312
  H      -1.741892     -3.607420      6.477821
  H      -1.950147     -6.209075      7.973873
  H      -1.900953     -4.530166      8.617326
  H      -3.876600     -3.297467      8.825238
  H       0.081757     -4.118920      4.397272
  H       2.531552     -4.051587      4.245983
  H       3.930924     -4.649310      6.270961
  H       0.352896     -5.324458      8.546626
  N      -2.459420     -2.969954      4.693548
  H      -1.511401     -3.193788      4.983057
  H      -2.789413     -2.263055      5.362876
  H      -2.356563     -2.525642      3.755424
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.497609569849
  N      -3.247351     -3.972681      2.637838
  C      -2.856429     -4.908370      1.592477
  C      -2.240770     -6.128625      2.230456
  N      -3.146438     -6.569419      3.320475
  C      -4.279458     -7.324668      2.710794
  C      -5.531878     -7.078567      3.518586
  N      -5.561588     -5.666783      3.861622
  Mo     -3.870791     -4.741915      4.455978
  N      -2.074547     -5.350066      5.321457
  C      -1.560268     -6.709035      5.200757
  C      -2.442238     -7.488909      4.256448
  H      -1.566968     -7.220589      6.180265
  H      -0.512305     -6.684087      4.852515
  H      -3.216263     -8.002270      4.839722
  H      -1.876065     -8.232730      3.672183
  H      -6.406124     -7.360263      2.916534
  H      -5.553842     -7.705172      4.433823
  H      -4.443783     -6.951157      1.692859
  H      -4.024894     -8.393537      2.658023
  H      -2.116256     -4.459231      0.921608
  H      -3.733270     -5.203956      0.979490
  H      -1.255234     -5.890348      2.651926
  H      -2.127107     -6.946575      1.499370
  C      -3.096637     -2.561400      2.228288
  C      -4.108612     -2.112315      1.115582
  C      -3.953232     -0.670201      0.734146
  S      -3.612628     -0.157569     -0.803078
  C      -4.099864      0.355515      1.786930
  O      -4.265620      0.104695      2.980718
  C      -1.636314     -2.248770      1.765565
  C      -1.266284     -2.456257      0.423249
  C       0.034464     -2.225976     -0.026454
  C       1.026708     -1.781053      0.846837
  C       0.654591     -1.556102      2.163771
  F       1.592273     -1.132656      3.055380
  C      -0.638541     -1.759120      2.629609
  C      -6.899429     -5.083729      4.185715
  C      -7.196836     -3.824022      3.324566
  C      -7.004300     -2.511488      4.044648
  S      -8.130391     -1.270578      3.905491
  C      -5.848123     -2.317238      4.811159
  O      -4.891441     -3.198022      4.875584
  C      -8.032845     -6.088737      4.087718
  C      -8.488091     -6.716940      5.253254
  C      -9.539451     -7.635913      5.204921
  C     -10.154983     -7.947373      3.991485
  C      -9.687477     -7.315267      2.843966
  F     -10.272711     -7.606771      1.649978
  C      -8.645529     -6.398225      2.864110
  C      -1.481545     -4.713745      6.519746
  C      -2.203428     -5.226736      7.813712
  C      -3.667090     -5.058831      7.586714
  S      -4.417622     -6.244794      6.637750
  C      -4.378257     -3.927863      8.147228
  O      -5.535056     -3.581482      7.883434
  C       0.038568     -4.782812      6.501899
  C       0.691103     -4.393278      5.317208
  C       2.079366     -4.336900      5.239111
  C       2.859370     -4.694152      6.343821
  C       2.199753     -5.089232      7.501113
  F       2.938455     -5.433925      8.588729
  C       0.810455     -5.139838      7.608618
  H      -3.391719     -1.908446      3.049442
  H      -5.113202     -2.249078      1.547329
  H      -4.020034     -2.735519      0.218819
  H      -4.038544      1.403600      1.416632
  H      -2.007492     -2.779439     -0.304876
  H       0.278465     -2.399507     -1.075172
  H       2.051371     -1.601011      0.522520
  H      -0.820371     -1.531437      3.678246
  H      -6.871066     -4.773111      5.244862
  H      -6.549566     -3.856265      2.430106
  H      -8.236113     -3.839785      2.978952
  H      -5.683469     -1.377254      5.345616
  H      -8.015582     -6.475012      6.206969
  H      -9.888274     -8.111679      6.122435
  H     -10.980785     -8.655753      3.926928
  H      -8.328462     -5.934820      1.928749
  H      -1.721796     -3.651711      6.555407
  H      -1.945828     -6.279890      7.996763
  H      -1.863958     -4.612949      8.664903
  H      -3.779189     -3.345137      8.893826
  H       0.100231     -4.100799      4.447227
  H       2.549119     -3.996368      4.312586
  H       3.948380     -4.661256      6.320195
  H       0.364465     -5.444515      8.555383
  N      -2.434404     -2.910655      4.733901
  H      -1.481694     -3.122277      5.023408
  H      -2.775178     -2.206099      5.398612
  H      -2.342402     -2.485996      3.799411
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.507786146201
  N      -3.230141     -3.955655      2.630452
  C      -2.845386     -4.896650      1.590095
  C      -2.232010     -6.115293      2.229243
  N      -3.142499     -6.559793      3.313052
  C      -4.284307     -7.299579      2.699349
  C      -5.530343     -7.051582      3.509777
  N      -5.559531     -5.640900      3.851536
  Mo     -3.859390     -4.723651      4.461862
  N      -2.063105     -5.360757      5.340253
  C      -1.565094     -6.725015      5.193369
  C      -2.450451     -7.491781      4.242363
  H      -1.577553     -7.252100      6.164687
  H      -0.515533     -6.704396      4.848825
  H      -3.231483     -8.004944      4.816691
  H      -1.890511     -8.236591      3.652978
  H      -6.405660     -7.331460      2.907794
  H      -5.554735     -7.683542      4.421530
  H      -4.444006     -6.918190      1.683609
  H      -4.034364     -8.369344      2.638227
  H      -2.104316     -4.454733      0.912917
  H      -3.721320     -5.191566      0.975062
  H      -1.248902     -5.881259      2.658625
  H      -2.116462     -6.934214      1.498764
  C      -3.091914     -2.552505      2.207824
  C      -4.111031     -2.136681      1.084578
  C      -3.990577     -0.698921      0.680883
  S      -3.653427     -0.198200     -0.859484
  C      -4.172545      0.341064      1.718289
  O      -4.346249      0.104104      2.912057
  C      -1.640676     -2.229928      1.733336
  C      -1.276346     -2.457428      0.392626
  C       0.022677     -2.238407     -0.066419
  C       1.021881     -1.787057      0.796290
  C       0.653759     -1.538083      2.109723
  F       1.597542     -1.110551      2.994065
  C      -0.640255     -1.722390      2.581904
  C      -6.898193     -5.060136      4.176075
  C      -7.201197     -3.802544      3.317234
  C      -7.018898     -2.492722      4.041920
  S      -8.140114     -1.249815      3.902495
  C      -5.865254     -2.304093      4.816204
  O      -4.906214     -3.176955      4.882216
  C      -8.027706     -6.070377      4.084118
  C      -8.470534     -6.704432      5.251313
  C      -9.515460     -7.630559      5.208159
  C     -10.137024     -7.944123      3.998503
  C      -9.682338     -7.305569      2.849449
  F     -10.274735     -7.598452      1.659267
  C      -8.647764     -6.380548      2.864385
  C      -1.479185     -4.762356      6.548517
  C      -2.198944     -5.293804      7.840726
  C      -3.657466     -5.104046      7.616145
  S      -4.431699     -6.243883      6.631768
  C      -4.338014     -3.961482      8.193422
  O      -5.487690     -3.582604      7.947052
  C       0.042704     -4.821183      6.533246
  C       0.700286     -4.387333      5.367510
  C       2.088229     -4.302742      5.307505
  C       2.863267     -4.681656      6.408277
  C       2.198888     -5.125752      7.544579
  F       2.932929     -5.494034      8.628023
  C       0.809974     -5.200482      7.636088
  H      -3.402430     -1.885730      3.016076
  H      -5.113000     -2.293100      1.516323
  H      -4.008510     -2.771454      0.197029
  H      -4.133125      1.384369      1.330657
  H      -2.022278     -2.789676     -0.327266
  H       0.260694     -2.428525     -1.113774
  H       2.046873     -1.619606      0.466220
  H      -0.811965     -1.467544      3.625634
  H      -6.866382     -4.752738      5.235914
  H      -6.552553     -3.827626      2.423332
  H      -8.238790     -3.823519      2.965837
  H      -5.702932     -1.366148      5.356506
  H      -7.991427     -6.461298      6.201579
  H      -9.854750     -8.110792      6.127079
  H     -10.958199     -8.658302      3.937794
  H      -8.340908     -5.911098      1.928505
  H      -1.722029     -3.699063      6.610320
  H      -1.949457     -6.351547      8.010338
  H      -1.849239     -4.695411      8.698540
  H      -3.714943     -3.405090      8.941814
  H       0.114511     -4.085377      4.497425
  H       2.560832     -3.922120      4.398147
  H       3.951829     -4.629493      6.397747
  H       0.357286     -5.539899      8.567785
  N      -2.409324     -2.869612      4.790561
  H      -1.454298     -3.074201      5.082987
  H      -2.765632     -2.171809      5.452415
  H      -2.321637     -2.454154      3.860154
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.514891536368
  N      -3.209091     -3.952312      2.611455
  C      -2.832943     -4.901868      1.577061
  C      -2.224321     -6.119175      2.220873
  N      -3.140898     -6.561183      3.299989
  C      -4.292243     -7.285195      2.685386
  C      -5.530139     -7.029132      3.501770
  N      -5.552879     -5.617679      3.836008
  Mo     -3.842651     -4.711573      4.452582
  N      -2.051650     -5.374880      5.339505
  C      -1.567633     -6.743091      5.176073
  C      -2.460628     -7.501592      4.226465
  H      -1.580434     -7.277543      6.143385
  H      -0.517985     -6.728702      4.830866
  H      -3.246975     -8.010364      4.797349
  H      -1.907858     -8.251058      3.635877
  H      -6.409525     -7.308255      2.904863
  H      -5.554984     -7.661406      4.413374
  H      -4.448497     -6.899152      1.670959
  H      -4.050534     -8.356747      2.618786
  H      -2.091197     -4.471571      0.892535
  H      -3.709380     -5.195079      0.961853
  H      -1.243994     -5.887146      2.657291
  H      -2.106163     -6.941428      1.494119
  C      -3.087517     -2.554243      2.176044
  C      -4.120927     -2.174306      1.048294
  C      -4.044398     -0.740081      0.628986
  S      -3.716339     -0.243069     -0.913471
  C      -4.265731      0.305819      1.655605
  O      -4.444693      0.075258      2.848749
  C      -1.646211     -2.209873      1.703293
  C      -1.263990     -2.433777      0.366824
  C       0.040107     -2.208778     -0.074239
  C       1.027091     -1.758186      0.803448
  C       0.639237     -1.510466      2.111370
  F       1.570326     -1.086852      3.011538
  C      -0.662374     -1.693627      2.563488
  C      -6.889002     -5.034311      4.165134
  C      -7.196477     -3.781670      3.303479
  C      -7.015930     -2.473164      4.028797
  S      -8.128303     -1.224387      3.888016
  C      -5.862582     -2.293739      4.807611
  O      -4.904918     -3.165194      4.871337
  C      -8.019740     -6.045248      4.090447
  C      -8.445589     -6.677872      5.264703
  C      -9.488244     -7.606831      5.237256
  C     -10.124530     -7.925094      4.036608
  C      -9.687275     -7.287316      2.880418
  F     -10.295090     -7.584072      1.699035
  C      -8.655924     -6.358693      2.879876
  C      -1.477182     -4.804914      6.553979
  C      -2.196330     -5.350536      7.845412
  C      -3.650714     -5.141759      7.626205
  S      -4.449518     -6.237706      6.611830
  C      -4.303334     -3.987401      8.214092
  O      -5.447200     -3.583026      7.982688
  C       0.046850     -4.855523      6.549097
  C       0.715456     -4.389544      5.402855
  C       2.103132     -4.282704      5.367658
  C       2.866999     -4.675428      6.470891
  C       2.192242     -5.156479      7.585708
  F       2.915438     -5.541736      8.670709
  C       0.803653     -5.250323      7.654311
  H      -3.412010     -1.882469      2.976387
  H      -5.116816     -2.357433      1.483718
  H      -4.004209     -2.816505      0.168027
  H      -4.253360      1.345529      1.255969
  H      -1.999237     -2.766569     -0.363446
  H       0.292500     -2.395301     -1.118913
  H       2.056703     -1.590258      0.488445
  H      -0.848764     -1.433638      3.604364
  H      -6.847717     -4.724150      5.223725
  H      -6.549552     -3.805229      2.408294
  H      -8.233464     -3.805914      2.949942
  H      -5.699226     -1.357870      5.352279
  H      -7.953418     -6.431727      6.207528
  H      -9.814346     -8.085786      6.161624
  H     -10.944382     -8.641717      3.988057
  H      -8.363372     -5.888937      1.939579
  H      -1.722777     -3.742441      6.633012
  H      -1.953421     -6.411714      8.003807
  H      -1.836814     -4.763773      8.706705
  H      -3.659195     -3.449211      8.958537
  H       0.139627     -4.085161      4.527180
  H       2.584354     -3.873081      4.475852
  H       3.954739     -4.607770      6.478309
  H       0.340428     -5.615900      8.570711
  N      -2.386775     -2.839202      4.826824
  H      -1.430183     -3.034652      5.121425
  H      -2.761304     -2.147706      5.483670
  H      -2.304074     -2.428650      3.898487
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.520341328716
  N      -3.184057     -3.944556      2.602138
  C      -2.813232     -4.894529      1.568319
  C      -2.211450     -6.114295      2.213344
  N      -3.136856     -6.558858      3.284386
  C      -4.294991     -7.266271      2.664080
  C      -5.526415     -7.006031      3.487007
  N      -5.542922     -5.594468      3.818178
  Mo     -3.825060     -4.701296      4.443292
  N      -2.044222     -5.388380      5.336473
  C      -1.567788     -6.757749      5.157068
  C      -2.467478     -7.508170      4.207449
  H      -1.577433     -7.299730      6.120180
  H      -0.518473     -6.745575      4.810132
  H      -3.258008     -8.014384      4.774532
  H      -1.919511     -8.260076      3.615132
  H      -6.410046     -7.283615      2.895127
  H      -5.550317     -7.640276      4.397193
  H      -4.447618     -6.871825      1.652526
  H      -4.061379     -8.339192      2.588090
  H      -2.068771     -4.468965      0.881328
  H      -3.688829     -5.181647      0.949237
  H      -1.236124     -5.883103      2.660874
  H      -2.085716     -6.936116      1.487186
  C      -3.078126     -2.550668      2.158547
  C      -4.124530     -2.201904      1.029953
  C      -4.081833     -0.772209      0.596515
  S      -3.756351     -0.280793     -0.947770
  C      -4.335929      0.278776      1.612161
  O      -4.523228      0.054642      2.804528
  C      -1.647966     -2.197031      1.676587
  C      -1.266554     -2.433150      0.342560
  C       0.038344     -2.214062     -0.099190
  C       1.026019     -1.759499      0.775917
  C       0.637288     -1.497288      2.080810
  F       1.568807     -1.068392      2.978396
  C      -0.666313     -1.669809      2.531923
  C      -6.876294     -5.010646      4.155591
  C      -7.188670     -3.760582      3.294443
  C      -7.008270     -2.455493      4.024725
  S      -8.111363     -1.199932      3.885614
  C      -5.855655     -2.288753      4.808890
  O      -4.900050     -3.161784      4.864713
  C      -8.007545     -6.022608      4.096999
  C      -8.413668     -6.657462      5.277041
  C      -9.453143     -7.590097      5.264371
  C     -10.105806     -7.910135      4.073029
  C      -9.688628     -7.269626      2.910997
  F     -10.313211     -7.567538      1.738741
  C      -8.661346     -6.336574      2.895974
  C      -1.484687     -4.841263      6.559339
  C      -2.207464     -5.406802      7.844976
  C      -3.659305     -5.185834      7.630768
  S      -4.475363     -6.237299      6.582046
  C      -4.292399     -4.025873      8.230198
  O      -5.432651     -3.604897      8.011306
  C       0.040761     -4.879601      6.568840
  C       0.716898     -4.383000      5.440795
  C       2.103304     -4.253374      5.427842
  C       2.858366     -4.655605      6.533303
  C       2.176578     -5.171336      7.628406
  F       2.891447     -5.569953      8.714112
  C       0.789055     -5.286336      7.676055
  H      -3.407326     -1.874917      2.955366
  H      -5.113820     -2.405980      1.470430
  H      -3.996657     -2.851423      0.156421
  H      -4.341296      1.314445      1.201757
  H      -2.003120     -2.771119     -0.384406
  H       0.291156     -2.409053     -1.142198
  H       2.056599     -1.598570      0.460586
  H      -0.854547     -1.390109      3.566998
  H      -6.824689     -4.699367      5.213326
  H      -6.543294     -3.780520      2.398255
  H      -8.225025     -3.787113      2.938985
  H      -5.691923     -1.357996      5.362559
  H      -7.907297     -6.410843      6.212173
  H      -9.763953     -8.070628      6.193129
  H     -10.923567     -8.629782      4.036013
  H      -8.385266     -5.864101      1.952118
  H      -1.737482     -3.780909      6.652007
  H      -1.966760     -6.470584      7.988560
  H      -1.843361     -4.832487      8.712227
  H      -3.633816     -3.501436      8.971961
  H       0.148409     -4.079135      4.560072
  H       2.590832     -3.817993      4.551984
  H       3.944663     -4.571251      6.556848
  H       0.318602     -5.677271      8.578021
  N      -2.373077     -2.814227      4.873329
  H      -1.416092     -3.000979      5.173378
  H      -2.769957     -2.132565      5.525941
  H      -2.289956     -2.401412      3.947440
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.524770249817
  N      -3.157025     -3.944758      2.586804
  C      -2.791764     -4.899138      1.555329
  C      -2.199581     -6.120801      2.204500
  N      -3.134822     -6.562940      3.267969
  C      -4.298884     -7.255094      2.643496
  C      -5.524008     -6.987896      3.472705
  N      -5.532488     -5.575000      3.797520
  Mo     -3.806370     -4.694265      4.425251
  N      -2.040219     -5.401806      5.325967
  C      -1.569046     -6.772056      5.137269
  C      -2.476422     -7.517650      4.191379
  H      -1.572744     -7.317120      6.098599
  H      -0.520850     -6.762437      4.786258
  H      -3.270778     -8.017811      4.758130
  H      -1.933595     -8.274462      3.600221
  H      -6.412875     -7.265159      2.888207
  H      -5.545197     -7.620473      4.384020
  H      -4.448297     -6.854238      1.634099
  H      -4.074813     -8.329751      2.560722
  H      -2.043819     -4.482023      0.866612
  H      -3.667242     -5.180220      0.933344
  H      -1.229548     -5.888779      2.662850
  H      -2.065756     -6.943966      1.481287
  C      -3.067928     -2.551385      2.133137
  C      -4.128612     -2.230195      1.008216
  C      -4.114193     -0.804202      0.565097
  S      -3.791313     -0.315286     -0.980527
  C      -4.391527      0.248193      1.573986
  O      -4.581987      0.026397      2.765913
  C      -1.647456     -2.181908      1.649276
  C      -1.257407     -2.411788      0.316910
  C       0.050276     -2.186345     -0.114006
  C       1.030128     -1.733606      0.770849
  C       0.631335     -1.476217      2.073907
  F       1.555166     -1.047376      2.979340
  C      -0.675763     -1.651907      2.513605
  C      -6.862003     -4.989043      4.145659
  C      -7.180311     -3.743262      3.282264
  C      -6.995155     -2.439406      4.013218
  S      -8.087892     -1.175986      3.874433
  C      -5.841434     -2.285009      4.799356
  O      -4.889463     -3.163061      4.845568
  C      -7.994307     -6.001128      4.109879
  C      -8.376248     -6.634520      5.298840
  C      -9.412978     -7.570195      5.307674
  C     -10.086894     -7.894862      4.129380
  C      -9.694109     -7.255263      2.958406
  F     -10.340002     -7.557372      1.798840
  C      -8.670421     -6.318656      2.922206
  C      -1.495711     -4.870967      6.558348
  C      -2.224429     -5.455020      7.835169
  C      -3.674026     -5.221854      7.626260
  S      -4.505357     -6.230488      6.545838
  C      -4.290152     -4.058167      8.237156
  O      -5.427715     -3.624227      8.029676
  C       0.030363     -4.900253      6.583328
  C       0.714318     -4.380805      5.470747
  C       2.099696     -4.236071      5.477798
  C       2.845336     -4.645823      6.586600
  C       2.156142     -5.187153      7.664754
  F       2.862282     -5.596994      8.751900
  C       0.769660     -5.316962      7.693275
  H      -3.399731     -1.875938      2.929880
  H      -5.110196     -2.452647      1.456174
  H      -3.993214     -2.884338      0.139408
  H      -4.409850      1.281359      1.157477
  H      -1.989087     -2.747117     -0.416139
  H       0.311581     -2.374396     -1.156219
  H       2.062715     -1.569551      0.463745
  H      -0.876553     -1.369726      3.546112
  H      -6.797032     -4.672639      5.200902
  H      -6.538515     -3.763442      2.383698
  H      -8.217142     -3.771582      2.928174
  H      -5.674754     -1.359213      5.360518
  H      -7.851850     -6.385250      6.223350
  H      -9.704960     -8.049491      6.243166
  H     -10.902957     -8.617139      4.109200
  H      -8.414410     -5.846759      1.972412
  H      -1.755900     -3.813445      6.660831
  H      -1.986483     -6.521378      7.963111
  H      -1.856827     -4.893578      8.709121
  H      -3.619728     -3.544307      8.975767
  H       0.152904     -4.078433      4.584706
  H       2.594741     -3.783038      4.615490
  H       3.930278     -4.550050      6.624691
  H       0.292434     -5.727461      8.582860
  N      -2.364466     -2.794615      4.905732
  H      -1.407161     -2.969759      5.212666
  H      -2.785097     -2.122637      5.552444
  H      -2.280701     -2.377633      3.982514
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.528449969649
  N      -3.130534     -3.938102      2.576942
  C      -2.767580     -4.892178      1.544839
  C      -2.185279     -6.117223      2.195820
  N      -3.130819     -6.560380      3.250189
  C      -4.298349     -7.238443      2.619078
  C      -5.518784     -6.968897      3.453812
  N      -5.521723     -5.555397      3.776548
  Mo     -3.788435     -4.684336      4.407565
  N      -2.039367     -5.409580      5.315695
  C      -1.568725     -6.778937      5.116898
  C      -2.482163     -7.520280      4.173580
  H      -1.563604     -7.328269      6.075582
  H      -0.522227     -6.768000      4.760258
  H      -3.279731     -8.015207      4.740064
  H      -1.943145     -8.280475      3.582989
  H      -6.412232     -7.245931      2.876041
  H      -5.535381     -7.601292      4.365256
  H      -4.444934     -6.828323      1.613090
  H      -4.082139     -8.314128      2.526848
  H      -2.015126     -4.478225      0.857695
  H      -3.642096     -5.165566      0.918200
  H      -1.221659     -5.883454      2.666678
  H      -2.040680     -6.939311      1.473521
  C      -3.057968     -2.545721      2.114249
  C      -4.132736     -2.248973      0.996553
  C      -4.139546     -0.827038      0.541583
  S      -3.821036     -0.345247     -1.007410
  C      -4.431363      0.229640      1.542117
  O      -4.623041      0.013466      2.734676
  C      -1.644961     -2.173086      1.624454
  C      -1.252981     -2.411008      0.294593
  C       0.056699     -2.189150     -0.132884
  C       1.034044     -1.733857      0.753432
  C       0.632472     -1.469379      2.054588
  F       1.554257     -1.034848      2.959225
  C      -0.676202     -1.640951      2.490659
  C      -6.848667     -4.970536      4.137196
  C      -7.175059     -3.726953      3.274778
  C      -6.985505     -2.425239      4.008710
  S      -8.069804     -1.155176      3.873224
  C      -5.830042     -2.282723      4.795377
  O      -4.881027     -3.165781      4.828276
  C      -7.979520     -5.984749      4.121833
  C      -8.335531     -6.620043      5.317996
  C      -9.367178     -7.560878      5.346452
  C     -10.061821     -7.888949      4.181053
  C      -9.695202     -7.246881      3.003012
  F     -10.361769     -7.552178      1.855979
  C      -8.677332     -6.304665      2.947453
  C      -1.511059     -4.893344      6.559966
  C      -2.246531     -5.499265      7.823861
  C      -3.694775     -5.256045      7.621235
  S      -4.536975     -6.221166      6.507985
  C      -4.297726     -4.093300      8.247670
  O      -5.433376     -3.648983      8.051526
  C       0.014982     -4.914283      6.599293
  C       0.705253     -4.375872      5.499603
  C       2.089722     -4.221462      5.522386
  C       2.827481     -4.638629      6.633583
  C       2.132343     -5.200310      7.697529
  F       2.831379     -5.620920      8.785052
  C       0.746785     -5.340792      7.710639
  H      -3.385852     -1.869783      2.912930
  H      -5.106212     -2.483701      1.455153
  H      -3.994767     -2.909037      0.132522
  H      -4.460230      1.259379      1.117671
  H      -1.984471     -2.749053     -0.437669
  H       0.321615     -2.381186     -1.173496
  H       2.067814     -1.572910      0.448533
  H      -0.884438     -1.347885      3.518752
  H      -6.771186     -4.650799      5.190184
  H      -6.537027     -3.744467      2.373528
  H      -8.212695     -3.757310      2.923096
  H      -5.660304     -1.363617      5.366410
  H      -7.793543     -6.368985      6.231877
  H      -9.638923     -8.041602      6.287322
  H     -10.874336     -8.615534      4.176272
  H      -8.442710     -5.831112      1.992935
  H      -1.780726     -3.839416      6.671446
  H      -2.010324     -6.568044      7.932956
  H      -1.877296     -4.953443      8.706934
  H      -3.618223     -3.589815      8.985192
  H       0.149300     -4.074382      4.609614
  H       2.591558     -3.755696      4.670999
  H       3.911269     -4.535190      6.683189
  H       0.264518     -5.767966      8.589600
  N      -2.364788     -2.771450      4.942030
  H      -1.407508     -2.930809      5.258475
  H      -2.812101     -2.111908      5.582824
  H      -2.278584     -2.347289      4.022642
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.531478835791
  N      -3.101310     -3.937238      2.567832
  C      -2.740653     -4.894677      1.536958
  C      -2.169930     -6.122380      2.192231
  N      -3.126326     -6.562742      3.237988
  C      -4.296409     -7.228151      2.600592
  C      -5.513556     -6.954763      3.438384
  N      -5.510485     -5.540219      3.757603
  Mo     -3.768763     -4.676792      4.389275
  N      -2.040198     -5.416817      5.308564
  C      -1.568874     -6.785481      5.103516
  C      -2.488411     -7.525235      4.164883
  H      -1.553266     -7.336756      6.060662
  H      -0.524845     -6.773060      4.739311
  H      -3.289912     -8.011422      4.733118
  H      -1.953865     -8.291244      3.577580
  H      -6.411005     -7.231893      2.866909
  H      -5.525978     -7.584880      4.351476
  H      -4.439381     -6.809742      1.597508
  H      -4.088386     -8.304926      2.500722
  H      -1.982999     -4.486880      0.851942
  H      -3.614702     -5.160860      0.906735
  H      -1.212566     -5.886572      2.674800
  H      -2.015262     -6.944835      1.472570
  C      -3.046899     -2.544054      2.094542
  C      -4.137823     -2.270018      0.989569
  C      -4.164281     -0.851654      0.524458
  S      -3.851876     -0.376504     -1.028074
  C      -4.466145      0.208065      1.518639
  O      -4.654307     -0.003631      2.712553
  C      -1.641799     -2.162622      1.598521
  C      -1.250832     -2.392610      0.267410
  C       0.058984     -2.165480     -0.157746
  C       1.034547     -1.713892      0.732369
  C       0.632831     -1.457430      2.035498
  F       1.553581     -1.023378      2.941160
  C      -0.675457     -1.634526      2.469684
  C      -6.835284     -4.954865      4.127792
  C      -7.167302     -3.714235      3.263877
  C      -6.971636     -2.412931      3.997500
  S      -8.046489     -1.135567      3.861613
  C      -5.814534     -2.281001      4.784099
  O      -4.869507     -3.170273      4.805020
  C      -7.965581     -5.969714      4.131302
  C      -8.299792     -6.604929      5.334062
  C      -9.327839     -7.548904      5.380473
  C     -10.040803     -7.880316      4.226966
  C      -9.696303     -7.237732      3.042619
  F     -10.381033     -7.546240      1.907073
  C      -8.682569     -6.292059      2.969273
  C      -1.527235     -4.911791      6.565034
  C      -2.269153     -5.537069      7.814773
  C      -3.716136     -5.281464      7.619443
  S      -4.568863     -6.204086      6.477338
  C      -4.305351     -4.120533      8.262437
  O      -5.438563     -3.664984      8.077364
  C      -0.001753     -4.926629      6.615448
  C       0.692970     -4.375278      5.524679
  C       2.076888     -4.216816      5.557509
  C       2.809152     -4.640378      6.669995
  C       2.109830     -5.215200      7.724125
  F       2.803919     -5.644713      8.811281
  C       0.724763     -5.361202      7.727124
  H      -3.367976     -1.869998      2.897757
  H      -5.101885     -2.515094      1.461939
  H      -4.000663     -2.934562      0.128781
  H      -4.503345      1.235214      1.088542
  H      -1.983462     -2.726093     -0.466058
  H       0.325432     -2.349176     -1.199508
  H       2.068087     -1.548904      0.428682
  H      -0.890204     -1.344275      3.497383
  H      -6.747443     -4.629666      5.177781
  H      -6.532158     -3.731488      2.360597
  H      -8.205725     -3.745646      2.914511
  H      -5.640058     -1.368103      5.363444
  H      -7.742390     -6.351843      6.238039
  H      -9.582504     -8.029472      6.326238
  H     -10.850851     -8.609664      4.236279
  H      -8.466099     -5.818516      2.010433
  H      -1.806208     -3.861477      6.682619
  H      -2.037065     -6.608459      7.905307
  H      -1.897611     -5.008203      8.707250
  H      -3.617548     -3.628662      9.000172
  H       0.140245     -4.074270      4.632447
  H       2.584118     -3.743876      4.713346
  H       3.892265     -4.533407      6.726944
  H       0.239310     -5.800131      8.598542
  N      -2.365144     -2.752377      4.972782
  H      -1.407846     -2.892275      5.299797
  H      -2.838932     -2.105690      5.607133
  H      -2.277776     -2.319902      4.057457
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.533915875904
  N      -3.074354     -3.930185      2.562425
  C      -2.713847     -4.888413      1.531381
  C      -2.153856     -6.119390      2.189587
  N      -3.120311     -6.559083      3.226748
  C      -4.291302     -7.213792      2.582269
  C      -5.506277     -6.940598      3.422739
  N      -5.500194     -5.525668      3.741291
  Mo     -3.749938     -4.665687      4.372934
  N      -2.042352     -5.417601      5.304537
  C      -1.567394     -6.784304      5.091218
  C      -2.492330     -7.523487      4.157497
  H      -1.538311     -7.338767      6.045751
  H      -0.526873     -6.767064      4.716923
  H      -3.297649     -8.000314      4.728091
  H      -1.962226     -8.295349      3.573778
  H      -6.406722     -7.218605      2.856562
  H      -5.513257     -7.569502      4.336829
  H      -4.431701     -6.785304      1.583084
  H      -4.088901     -8.290847      2.472859
  H      -1.950666     -4.483260      0.850172
  H      -3.586940     -5.146929      0.897041
  H      -1.202757     -5.881745      2.683553
  H      -1.988780     -6.940816      1.471211
  C      -3.037891     -2.537667      2.078885
  C      -4.146271     -2.283956      0.990442
  C      -4.189694     -0.869792      0.512411
  S      -3.890455     -0.405571     -1.046121
  C      -4.493656      0.195541      1.499638
  O      -4.674711     -0.008964      2.695915
  C      -1.639104     -2.156578      1.573122
  C      -1.253049     -2.388315      0.241398
  C       0.056501     -2.162727     -0.186133
  C       1.034004     -1.712559      0.702573
  C       0.636841     -1.457741      2.007797
  F       1.560501     -1.022982      2.909985
  C      -0.670033     -1.635280      2.444960
  C      -6.824309     -4.942733      4.120251
  C      -7.163305     -3.703854      3.256938
  C      -6.962631     -2.402789      3.990392
  S      -8.030644     -1.120157      3.855318
  C      -5.803136     -2.278593      4.775054
  O      -4.860985     -3.172473      4.783493
  C      -7.952283     -5.959925      4.137524
  C      -8.267210     -6.598548      5.343960
  C      -9.290634     -7.546710      5.402998
  C     -10.018420     -7.879175      4.258911
  C      -9.693467     -7.232746      3.071236
  F     -10.392749     -7.542201      1.944694
  C      -8.684772     -6.282599      2.985371
  C      -1.543095     -4.923721      6.573154
  C      -2.289831     -5.568771      7.807883
  C      -3.736332     -5.300621      7.622638
  S      -4.598965     -6.180777      6.454382
  C      -4.312092     -4.144498      8.286076
  O      -5.442327     -3.676638      8.112720
  C      -0.018239     -4.934445      6.632762
  C       0.681623     -4.375760      5.548581
  C       2.065551     -4.219380      5.588510
  C       2.792466     -4.649555      6.702142
  C       2.088239     -5.231093      7.749150
  F       2.777203     -5.669165      8.836143
  C       0.703068     -5.376899      7.744618
  H      -3.347154     -1.864028      2.887254
  H      -5.099909     -2.533524      1.480431
  H      -4.015785     -2.954945      0.133542
  H      -4.543117      1.218846      1.061682
  H      -1.989117     -2.721775     -0.488810
  H       0.321318     -2.345662     -1.228473
  H       2.066972     -1.548064      0.396515
  H      -0.886753     -1.345533      3.472463
  H      -6.728627     -4.613814      5.167889
  H      -6.531317     -3.719080      2.351493
  H      -8.202748     -3.736752      2.910770
  H      -5.624216     -1.372108      5.362836
  H      -7.697323     -6.344940      6.239949
  H      -9.530216     -8.029805      6.351457
  H     -10.825110     -8.612079      4.278185
  H      -8.484068     -5.806603      2.024311
  H      -1.830893     -3.876741      6.696388
  H      -2.063204     -6.642796      7.878581
  H      -1.914847     -5.059534      8.710465
  H      -3.616143     -3.666468      9.025374
  H       0.132114     -4.074356      4.654562
  H       2.578499     -3.744421      4.749001
  H       3.875438     -4.543817      6.764275
  H       0.214068     -5.823332      8.610272
  N      -2.369701     -2.729760      5.005269
  H      -1.413151     -2.846955      5.344267
  H      -2.870387     -2.097976      5.633733
  H      -2.281589     -2.287074      4.094675
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.535840589992
  N      -3.047279     -3.926213      2.559271
  C      -2.686259     -4.887937      1.529941
  C      -2.137366     -6.121368      2.192869
  N      -3.113615     -6.558067      3.222227
  C      -4.284609     -7.204461      2.571436
  C      -5.498369     -6.931753      3.413481
  N      -5.490890     -5.516200      3.730009
  Mo     -3.731465     -4.656459      4.359297
  N      -2.045670     -5.417205      5.307136
  C      -1.565912     -6.781603      5.086730
  C      -2.496412     -7.522107      4.159953
  H      -1.521614     -7.338047      6.039061
  H      -0.529832     -6.758623      4.700352
  H      -3.306350     -7.986269      4.734395
  H      -1.971744     -8.302440      3.582631
  H      -6.400733     -7.212029      2.851696
  H      -5.500242     -7.558108      4.329528
  H      -4.422872     -6.766966      1.575813
  H      -4.086188     -8.281490      2.453710
  H      -1.917030     -4.487425      0.852904
  H      -3.558171     -5.139917      0.891848
  H      -1.191834     -5.882503      2.696770
  H      -1.963486     -6.942825      1.476753
  C      -3.028677     -2.533955      2.065040
  C      -4.155059     -2.297002      0.996286
  C      -4.211008     -0.887310      0.504804
  S      -3.928381     -0.436433     -1.060668
  C      -4.508259      0.184964      1.486247
  O      -4.668437     -0.010246      2.687110
  C      -1.637528     -2.149812      1.546081
  C      -1.264571     -2.367806      0.208734
  C       0.041419     -2.136869     -0.227405
  C       1.025931     -1.695501      0.658022
  C       0.641211     -1.456602      1.970272
  F       1.572534     -1.028249      2.867529
  C      -0.660925     -1.642157      2.417150
  C      -6.815199     -4.934967      4.113298
  C      -7.158934     -3.698903      3.248153
  C      -6.953409     -2.395962      3.977695
  S      -8.016186     -1.109611      3.840400
  C      -5.791892     -2.275922      4.760258
  O      -4.852520     -3.173766      4.760379
  C      -7.941742     -5.953642      4.139802
  C      -8.245718     -6.593709      5.348521
  C      -9.266442     -7.544167      5.415083
  C     -10.002755     -7.877797      4.276659
  C      -9.689158     -7.229481      3.087063
  F     -10.396705     -7.539857      1.965803
  C      -8.683440     -6.276803      2.993718
  C      -1.558101     -4.932353      6.586068
  C      -2.308143     -5.594834      7.806756
  C      -3.754285     -5.312485      7.633758
  S      -4.628027     -6.151610      6.444196
  C      -4.315658     -4.163091      8.320535
  O      -5.442852     -3.682538      8.161343
  C      -0.033811     -4.940309      6.651916
  C       0.669950     -4.378816      5.571421
  C       2.054443     -4.229185      5.613933
  C       2.777875     -4.665790      6.727551
  C       2.069690     -5.248359      7.771135
  F       2.754969     -5.693974      8.857424
  C       0.683970     -5.389602      7.763268
  H      -3.323591     -1.860793      2.879227
  H      -5.098104     -2.545367      1.506173
  H      -4.036122     -2.975349      0.143449
  H      -4.560898      1.205377      1.041968
  H      -2.008385     -2.693412     -0.517454
  H       0.297862     -2.307396     -1.273950
  H       2.055844     -1.525677      0.344541
  H      -0.872460     -1.366286      3.449521
  H      -6.715388     -4.601168      5.158638
  H      -6.529408     -3.714909      2.341130
  H      -8.199301     -3.732892      2.904965
  H      -5.608969     -1.374088      5.353783
  H      -7.668974     -6.338950      6.239742
  H      -9.497507     -8.028152      6.365238
  H     -10.807404     -8.612781      4.301918
  H      -8.491713     -5.799885      2.031288
  H      -1.853374     -3.888147      6.713230
  H      -2.089493     -6.671605      7.857847
  H      -1.927830     -5.106813      8.718959
  H      -3.612072     -3.703179      9.064198
  H       0.122032     -4.075058      4.677220
  H       2.571869     -3.756253      4.776048
  H       3.861228     -4.564948      6.791433
  H       0.192383     -5.839740      8.625526
  N      -2.373025     -2.711172      5.035006
  H      -1.417755     -2.804854      5.385976
  H      -2.898338     -2.094606      5.658433
  H      -2.285532     -2.257594      4.129400
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.537374801618
  N      -3.022994     -3.919275      2.557551
  C      -2.659735     -4.883675      1.529952
  C      -2.120867     -6.119407      2.197241
  N      -3.105593     -6.553489      3.219888
  C      -4.275820     -7.194076      2.563806
  C      -5.488481     -6.924753      3.408357
  N      -5.482529     -5.508730      3.723213
  Mo     -3.714305     -4.645693      4.347821
  N      -2.049096     -5.412622      5.313265
  C      -1.562511     -6.773532      5.084085
  C      -2.498792     -7.516031      4.165636
  H      -1.500601     -7.332248      6.033661
  H      -0.531932     -6.742676      4.683591
  H      -3.313467     -7.965653      4.744984
  H      -1.980515     -8.306211      3.596029
  H      -6.391948     -7.208982      2.850518
  H      -5.484163     -7.548686      4.326243
  H      -4.414003     -6.747508      1.572157
  H      -4.078591     -8.270415      2.437243
  H      -1.884321     -4.486185      0.857816
  H      -3.529782     -5.129907      0.887661
  H      -1.179954     -5.880174      2.709393
  H      -1.939708     -6.940616      1.482759
  C      -3.020832     -2.528638      2.053741
  C      -4.167733     -2.304044      1.008501
  C      -4.235830     -0.898775      0.503063
  S      -3.986033     -0.463157     -1.072145
  C      -4.512837      0.182150      1.480675
  O      -4.655702     -0.003852      2.685301
  C      -1.637056     -2.146519      1.518391
  C      -1.280336     -2.353431      0.175267
  C       0.021229     -2.119444     -0.272801
  C       1.015525     -1.686803      0.606098
  C       0.647201     -1.464191      1.926123
  F       1.589002     -1.044001      2.816259
  C      -0.648925     -1.656855      2.386317
  C      -6.807936     -4.929950      4.107744
  C      -7.155875     -3.697059      3.239833
  C      -6.946455     -2.390677      3.962923
  S      -8.007335     -1.103356      3.822697
  C      -5.782589     -2.270498      4.742362
  O      -4.845155     -3.170846      4.737997
  C      -7.932709     -5.950686      4.138331
  C      -8.232655     -6.591958      5.347545
  C      -9.251366     -7.544364      5.416019
  C      -9.989886     -7.879153      4.279292
  C      -9.680674     -7.229375      3.089431
  F     -10.390285     -7.540486      1.969582
  C      -8.677151     -6.274580      2.994178
  C      -1.570506     -4.935948      6.600629
  C      -2.322157     -5.614916      7.808526
  C      -3.768142     -5.318242      7.651071
  S      -4.654514     -6.117232      6.444326
  C      -4.314992     -4.179653      8.366853
  O      -5.438063     -3.684404      8.223251
  C      -0.046482     -4.943378      6.671858
  C       0.662539     -4.382389      5.594372
  C       2.048084     -4.244062      5.638649
  C       2.767197     -4.688540      6.752094
  C       2.053559     -5.268212      7.793375
  F       2.734011     -5.721982      8.879355
  C       0.666939     -5.400428      7.782892
  H      -3.297899     -1.854526      2.873339
  H      -5.098622     -2.545705      1.542634
  H      -4.067708     -2.991375      0.160428
  H      -4.593974      1.196329      1.026550
  H      -2.033058     -2.673182     -0.544464
  H       0.266418     -2.279762     -1.323659
  H       2.041660     -1.512858      0.282546
  H      -0.850171     -1.398694      3.425351
  H      -6.707292     -4.591645      5.151320
  H      -6.529148     -3.715611      2.331066
  H      -8.197341     -3.732236      2.900301
  H      -5.596852     -1.371160      5.338726
  H      -7.654531     -6.335846      6.237436
  H      -9.479379     -8.029003      6.366602
  H     -10.792857     -8.615922      4.306176
  H      -8.488640     -5.797025      2.031442
  H      -1.871221     -3.893831      6.731748
  H      -2.113020     -6.694330      7.838882
  H      -1.934445     -5.150205      8.729903
  H      -3.602216     -3.739772      9.113986
  H       0.117097     -4.073633      4.700389
  H       2.570806     -3.775945      4.801450
  H       3.851269     -4.596379      6.816978
  H       0.171637     -5.851671      8.642420
  N      -2.376457     -2.692812      5.062485
  H      -1.423228     -2.763658      5.425152
  H      -2.923999     -2.092037      5.682304
  H      -2.290395     -2.227245      4.162269
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.538647249467
  N      -3.002721     -3.913195      2.555818
  C      -2.635502     -4.880859      1.530997
  C      -2.105855     -6.118094      2.203499
  N      -3.098130     -6.548804      3.220515
  C      -4.266765     -7.186592      2.560434
  C      -5.478440     -6.922249      3.407758
  N      -5.476502     -5.505530      3.719512
  Mo     -3.700970     -4.635954      4.337568
  N      -2.054680     -5.405920      5.322408
  C      -1.560052     -6.762724      5.085158
  C      -2.501552     -7.508191      4.175929
  H      -1.480048     -7.322793      6.032260
  H      -0.535371     -6.723350      4.670401
  H      -3.321237     -7.941707      4.760623
  H      -1.989963     -8.309452      3.615905
  H      -6.382127     -7.212445      2.853527
  H      -5.467313     -7.542994      4.327911
  H      -4.406472     -6.732344      1.572443
  H      -4.068215     -8.261837      2.426195
  H      -1.853657     -4.486331      0.864263
  H      -3.502799     -5.122974      0.884017
  H      -1.168692     -5.878961      2.722302
  H      -1.918949     -6.939584      1.490912
  C      -3.014941     -2.524602      2.043918
  C      -4.181493     -2.306740      1.023186
  C      -4.256495     -0.905797      0.504018
  S      -4.051060     -0.487795     -1.082220
  C      -4.501248      0.185258      1.478608
  O      -4.574085      0.015728      2.692124
  C      -1.639707     -2.143744      1.490540
  C      -1.304100     -2.330973      0.139615
  C      -0.008836     -2.090742     -0.323501
  C       0.998170     -1.671406      0.547546
  C       0.650712     -1.472867      1.877245
  F       1.605722     -1.065901      2.759428
  C      -0.637526     -1.676062      2.353960
  C      -6.803528     -4.929199      4.101971
  C      -7.155733     -3.701488      3.228427
  C      -6.943478     -2.389419      3.940993
  S      -8.005763     -1.104088      3.795427
  C      -5.777401     -2.264108      4.716899
  O      -4.840949     -3.165456      4.713931
  C      -7.926002     -5.952589      4.135054
  C      -8.226261     -6.592632      5.344806
  C      -9.243265     -7.546836      5.413389
  C      -9.979805     -7.885050      4.276399
  C      -9.670486     -7.236381      3.086003
  F     -10.378082     -7.550388      1.965652
  C      -8.668778     -6.279782      2.990632
  C      -1.582498     -4.935583      6.615872
  C      -2.334421     -5.629182      7.812843
  C      -3.780104     -5.318067      7.673706
  S      -4.681057     -6.078603      6.454296
  C      -4.311809     -4.194146      8.423450
  O      -5.433216     -3.688592      8.304414
  C      -0.058429     -4.944203      6.690986
  C       0.655951     -4.385375      5.615915
  C       2.042748     -4.260504      5.660940
  C       2.757624     -4.713654      6.773649
  C       2.038344     -5.288485      7.813535
  F       2.713855     -5.750641      8.899077
  C       0.650776     -5.409480      7.801432
  H      -3.273122     -1.848898      2.868391
  H      -5.100426     -2.535384      1.582656
  H      -4.105566     -3.004037      0.180703
  H      -4.566620      1.198597      1.020193
  H      -2.068027     -2.640836     -0.572906
  H       0.221219     -2.234753     -1.380125
  H       2.019104     -1.490706      0.211452
  H      -0.823646     -1.443801      3.401853
  H      -6.704210     -4.584951      5.143597
  H      -6.532545     -3.725720      2.317505
  H      -8.198585     -3.738691      2.893622
  H      -5.590650     -1.364003      5.311755
  H      -7.650310     -6.333451      6.235186
  H      -9.471654     -8.030241      6.364513
  H     -10.781244     -8.623464      4.303516
  H      -8.479837     -5.803542      2.027348
  H      -1.886392     -3.894777      6.750607
  H      -2.135973     -6.710990      7.821813
  H      -1.937552     -5.188855      8.742340
  H      -3.590882     -3.781024      9.178089
  H       0.113231     -4.069541      4.722771
  H       2.570607     -3.798285      4.823826
  H       3.842525     -4.632019      6.838650
  H       0.151670     -5.860433      8.658829
  N      -2.381255     -2.677741      5.084736
  H      -1.430710     -2.728212      5.458329
  H      -2.947856     -2.092432      5.702446
  H      -2.296822     -2.199580      4.190389
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.539902246252
  N      -2.982209     -3.910333      2.554770
  C      -2.609521     -4.882140      1.533945
  C      -2.089924     -6.120535      2.212648
  N      -3.089846     -6.545858      3.224597
  C      -4.256515     -7.182504      2.561206
  C      -5.467452     -6.923188      3.411030
  N      -5.470285     -5.505473      3.718203
  Mo     -3.689084     -4.628567      4.328686
  N      -2.061359     -5.400300      5.335316
  C      -1.558262     -6.752743      5.091030
  C      -2.504622     -7.501120      4.191337
  H      -1.460610     -7.313340      6.035976
  H      -0.539519     -6.705159      4.662686
  H      -3.330180     -7.916454      4.781231
  H      -2.000466     -8.314917      3.642864
  H      -6.370621     -7.220152      2.859702
  H      -5.450127     -7.540049      4.333795
  H      -4.398288     -6.721909      1.576393
  H      -4.055454     -8.256544      2.420675
  H      -1.820431     -4.491376      0.873586
  H      -3.473062     -5.121070      0.881254
  H      -1.155590     -5.882866      2.736929
  H      -1.899450     -6.943166      1.502403
  C      -3.006546     -2.523391      2.037213
  C      -4.193223     -2.305693      1.043190
  C      -4.273972     -0.908027      0.513001
  S      -4.119848     -0.506254     -1.083220
  C      -4.474849      0.193249      1.485689
  O      -4.516172      0.034770      2.702664
  C      -1.641799     -2.141418      1.463516
  C      -1.333226     -2.298520      0.102977
  C      -0.046635     -2.047813     -0.378695
  C       0.976414     -1.647304      0.482703
  C       0.655305     -1.482265      1.823788
  F       1.626957     -1.094766      2.696548
  C      -0.622744     -1.700039      2.320496
  C      -6.798990     -4.929064      4.093286
  C      -7.152441     -3.709257      3.209065
  C      -6.937246     -2.388903      3.905895
  S      -8.001878     -1.106919      3.749354
  C      -5.770358     -2.254859      4.680085
  O      -4.835120     -3.157012      4.686715
  C      -7.920011     -5.954143      4.128215
  C      -8.226043     -6.588012      5.339581
  C      -9.242716     -7.542661      5.407850
  C      -9.973046     -7.887753      4.269001
  C      -9.658009     -7.245208      3.076755
  F     -10.359471     -7.565536      1.954369
  C      -8.656637     -6.288367      2.981660
  C      -1.593314     -4.934699      6.632958
  C      -2.345471     -5.640259      7.820768
  C      -3.790000     -5.312686      7.702473
  S      -4.708391     -6.034447      6.474133
  C      -4.304246     -4.206822      8.490811
  O      -5.421874     -3.687745      8.398021
  C      -0.068952     -4.946639      6.710706
  C       0.650463     -4.390741      5.637630
  C       2.038545     -4.280320      5.682478
  C       2.749532     -4.742853      6.793746
  C       2.024882     -5.312058      7.832874
  F       2.695677     -5.782796      8.917628
  C       0.636423     -5.420645      7.820111
  H      -3.244548     -1.846278      2.866438
  H      -5.099653     -2.518100      1.628826
  H      -4.145727     -3.011942      0.205938
  H      -4.577135      1.199853      1.019370
  H      -2.111269     -2.593453     -0.600995
  H       0.163682     -2.167867     -1.442400
  H       1.990385     -1.456664      0.131359
  H      -0.788482     -1.502946      3.378843
  H      -6.703610     -4.576212      5.132298
  H      -6.532429     -3.744480      2.296397
  H      -8.196596     -3.748058      2.878732
  H      -5.584106     -1.350117      5.268088
  H      -7.655741     -6.323210      6.231944
  H      -9.475760     -8.021016      6.360389
  H     -10.773940     -8.626746      4.296003
  H      -8.462827     -5.817313      2.016808
  H      -1.897453     -3.894352      6.770983
  H      -2.159925     -6.724313      7.807500
  H      -1.937626     -5.225570      8.757233
  H      -3.571989     -3.821742      9.249416
  H       0.110550     -4.065966      4.746008
  H       2.571061     -3.824038      4.845173
  H       3.835260     -4.672635      6.858087
  H       0.133829     -5.870538      8.675895
  N      -2.382774     -2.669258      5.102110
  H      -1.435332     -2.703754      5.485621
  H      -2.964673     -2.098633      5.719671
  H      -2.299464     -2.177232      4.214567
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.541101236468
  N      -2.965340     -3.906504      2.554235
  C      -2.585192     -4.880027      1.536516
  C      -2.074610     -6.119859      2.219953
  N      -3.080977     -6.540204      3.227710
  C      -4.245143     -7.177669      2.561650
  C      -5.455064     -6.925886      3.415095
  N      -5.464369     -5.507399      3.718317
  Mo     -3.681389     -4.621561      4.320573
  N      -2.070218     -5.394082      5.349029
  C      -1.556644     -6.740970      5.096447
  C      -2.506530     -7.491587      4.204990
  H      -1.441640     -7.303037      6.038448
  H      -0.543535     -6.683708      4.656069
  H      -3.337986     -7.889491      4.799036
  H      -2.009655     -8.317340      3.667980
  H      -6.357280     -7.230247      2.866365
  H      -5.430899     -7.539647      4.339751
  H      -4.390670     -6.711022      1.580192
  H      -4.039389     -8.250020      2.414744
  H      -1.789045     -4.490515      0.883630
  H      -3.443964     -5.116190      0.876888
  H      -1.141801     -5.885159      2.747990
  H      -1.883039     -6.943277      1.511013
  C      -2.998603     -2.521776      2.034963
  C      -4.206632     -2.297815      1.069760
  C      -4.296638     -0.900850      0.535933
  S      -4.219134     -0.508573     -1.068613
  C      -4.444699      0.205652      1.510976
  O      -4.420317      0.056203      2.730359
  C      -1.644728     -2.141849      1.438729
  C      -1.366225     -2.271168      0.069555
  C      -0.089176     -2.012759     -0.433198
  C       0.952138     -1.632050      0.415331
  C       0.660868     -1.499974      1.767058
  F       1.652095     -1.134736      2.627384
  C      -0.606059     -1.729602      2.286117
  C      -6.795475     -4.930117      4.081053
  C      -7.148373     -3.721531      3.181343
  C      -6.931702     -2.390700      3.858067
  S      -7.999904     -1.114129      3.683927
  C      -5.765658     -2.243066      4.632591
  O      -4.830802     -3.144282      4.657824
  C      -7.914129     -5.957824      4.118152
  C      -8.228405     -6.580993      5.332638
  C      -9.244104     -7.536773      5.401767
  C      -9.964914     -7.893698      4.260664
  C      -9.641531     -7.261808      3.064860
  F     -10.333849     -7.593333      1.940163
  C      -8.641025     -6.304324      2.968827
  C      -1.604215     -4.932445      6.649262
  C      -2.356434     -5.646849      7.830491
  C      -3.798960     -5.302027      7.735323
  S      -4.737603     -5.984488      6.501626
  C      -4.293274     -4.216736      8.564715
  O      -5.404426     -3.680516      8.498231
  C      -0.079303     -4.949002      6.729716
  C       0.645619     -4.397302      5.658442
  C       2.034809     -4.300329      5.704059
  C       2.741274     -4.770743      6.814692
  C       2.010882     -5.333747      7.853111
  F       2.676346     -5.811448      8.938008
  C       0.621748     -5.430542      7.838839
  H      -3.215396     -1.842841      2.868403
  H      -5.099293     -2.494263      1.681663
  H      -4.191683     -3.009718      0.235768
  H      -4.575275      1.208838      1.044622
  H      -2.159768     -2.552070     -0.622961
  H       0.098961     -2.110652     -1.503305
  H       1.958538     -1.433709      0.046913
  H      -0.747860     -1.568687      3.354135
  H      -6.706930     -4.566245      5.116698
  H      -6.531074     -3.771961      2.267502
  H      -8.193666     -3.762592      2.855005
  H      -5.582850     -1.329252      5.207629
  H      -7.666214     -6.307026      6.227406
  H      -9.483712     -8.006659      6.356862
  H     -10.764789     -8.633744      4.288417
  H      -8.440386     -5.841959      2.001187
  H      -1.906257     -3.891842      6.790588
  H      -2.184778     -6.732702      7.795235
  H      -1.936490     -5.257078      8.772081
  H      -3.546328     -3.859273      9.322526
  H       0.109733     -4.064748      4.767362
  H       2.572179     -3.850237      4.866655
  H       3.827618     -4.711240      6.879072
  H       0.115437     -5.878333      8.693396
  N      -2.386589     -2.664762      5.115166
  H      -1.442590     -2.688607      5.508151
  H      -2.980925     -2.109072      5.734894
  H      -2.302916     -2.156338      4.236171
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.542362149583
  N      -2.950362     -3.904923      2.553700
  C      -2.561982     -4.878813      1.538693
  C      -2.059754     -6.120599      2.226045
  N      -3.072011     -6.535223      3.230477
  C      -4.233224     -7.175414      2.562455
  C      -5.441751     -6.931676      3.419946
  N      -5.457530     -5.512460      3.718713
  Mo     -3.678383     -4.617124      4.312146
  N      -2.081974     -5.389905      5.363575
  C      -1.557877     -6.731152      5.104749
  C      -2.508765     -7.482960      4.218319
  H      -1.429882     -7.294478      6.044355
  H      -0.548574     -6.665264      4.656906
  H      -3.346821     -7.864938      4.814131
  H      -2.018231     -8.319895      3.693061
  H      -6.342804     -7.243301      2.873541
  H      -5.411297     -7.542288      4.346306
  H      -4.383358     -6.704274      1.583812
  H      -4.021518     -8.245971      2.410698
  H      -1.759488     -4.488994      0.893637
  H      -3.415486     -5.112514      0.871533
  H      -1.127104     -5.890593      2.756156
  H      -1.869967     -6.945076      1.517967
  C      -2.988284     -2.521816      2.037547
  C      -4.215627     -2.282341      1.101498
  C      -4.314266     -0.882112      0.575252
  S      -4.313247     -0.488007     -1.031668
  C      -4.408827      0.222063      1.557551
  O      -4.320024      0.073722      2.775457
  C      -1.646621     -2.142635      1.417021
  C      -1.404463     -2.234590      0.038643
  C      -0.139085     -1.967051     -0.488463
  C       0.924363     -1.614092      0.344415
  C       0.668988     -1.523539      1.707012
  F       1.684188     -1.188590      2.551591
  C      -0.584775     -1.765867      2.251688
  C      -6.791885     -4.932430      4.062606
  C      -7.141153     -3.742169      3.138264
  C      -6.924054     -2.397119      3.786369
  S      -7.993915     -1.126954      3.579926
  C      -5.762876     -2.230126      4.566441
  O      -4.827364     -3.127829      4.624221
  C      -7.907981     -5.962811      4.106305
  C      -8.231612     -6.567085      5.327476
  C      -9.246469     -7.523548      5.402934
  C      -9.956714     -7.899537      4.261546
  C      -9.623873     -7.286229      3.058503
  F     -10.306394     -7.636029      1.933546
  C      -8.623945     -6.328955      2.956025
  C      -1.615960     -4.930259      6.664650
  C      -2.368321     -5.648291      7.843102
  C      -3.807735     -5.285132      7.772049
  S      -4.768840     -5.927985      6.536375
  C      -4.279776     -4.220994      8.641616
  O      -5.388386     -3.676961      8.611594
  C      -0.090347     -4.952300      6.747439
  C       0.639617     -4.406060      5.677129
  C       2.029793     -4.321022      5.723522
  C       2.732000     -4.796946      6.834194
  C       1.996364     -5.352958      7.872690
  F       2.656826     -5.835320      8.958407
  C       0.606753     -5.439124      7.856979
  H      -3.184451     -1.842095      2.875067
  H      -5.096023     -2.464841      1.735373
  H      -4.234454     -2.993721      0.266694
  H      -4.565080      1.225284      1.099641
  H      -2.216655     -2.495336     -0.640145
  H       0.022112     -2.035545     -1.565234
  H       1.921675     -1.407277     -0.043530
  H      -0.697764     -1.648354      3.329112
  H      -6.712915     -4.551575      5.092750
  H      -6.525157     -3.815663      2.225051
  H      -8.187062     -3.786816      2.814262
  H      -5.588070     -1.301461      5.119942
  H      -7.678207     -6.278547      6.223203
  H      -9.493432     -7.978723      6.363232
  H     -10.755806     -8.640220      4.294216
  H      -8.415951     -5.881343      1.983016
  H      -1.913419     -3.888613      6.808411
  H      -2.211029     -6.735591      7.788504
  H      -1.935869     -5.279896      8.787229
  H      -3.522163     -3.902024      9.405950
  H       0.108147     -4.067277      4.785831
  H       2.571620     -3.877419      4.885689
  H       3.818800     -4.746885      6.898677
  H       0.097316     -5.883657      8.711247
  N      -2.391627     -2.668400      5.120457
  H      -1.451148     -2.689913      5.522091
  H      -2.994555     -2.127088      5.745054
  H      -2.304961     -2.140366      4.252445
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.543692967169
  N      -2.935623     -3.903916      2.552866
  C      -2.538972     -4.876681      1.539835
  C      -2.045209     -6.121537      2.229775
  N      -3.063852     -6.530419      3.230416
  C      -4.222031     -7.173424      2.560225
  C      -5.428719     -6.936906      3.422181
  N      -5.448701     -5.517308      3.717874
  Mo     -3.679399     -4.613803      4.302026
  N      -2.096439     -5.388528      5.376640
  C      -1.563197     -6.724732      5.113581
  C      -2.512379     -7.475947      4.227477
  H      -1.428721     -7.289804      6.051353
  H      -0.554992     -6.652216      4.664209
  H      -3.357339     -7.845644      4.821849
  H      -2.026632     -8.321972      3.712568
  H      -6.329204     -7.253448      2.877843
  H      -5.393800     -7.545212      4.349455
  H      -4.376243     -6.698771      1.583902
  H      -4.004866     -8.242383      2.404655
  H      -1.730809     -4.485046      0.902957
  H      -3.386702     -5.107382      0.864336
  H      -1.112234     -5.897865      2.761879
  H      -1.858838     -6.946976      1.522045
  C      -2.973715     -2.521966      2.043401
  C      -4.218675     -2.263605      1.136403
  C      -4.331318     -0.855650      0.632761
  S      -4.403276     -0.443395     -0.969501
  C      -4.386577      0.233944      1.631232
  O      -4.239267      0.074090      2.843827
  C      -1.644321     -2.142679      1.398707
  C      -1.441085     -2.191815      0.012366
  C      -0.188197     -1.915650     -0.539753
  C       0.899260     -1.597029      0.275469
  C       0.682785     -1.553910      1.647281
  F       1.724398     -1.256020      2.473347
  C      -0.557037     -1.807907      2.218182
  C      -6.787568     -4.933639      4.038035
  C      -7.130590     -3.768991      3.081026
  C      -6.914045     -2.407339      3.693370
  S      -7.980423     -1.143181      3.438757
  C      -5.762092     -2.216962      4.484081
  O      -4.825045     -3.107794      4.586581
  C      -7.900515     -5.967174      4.094540
  C      -8.231771     -6.544825      5.326201
  C      -9.244992     -7.502194      5.415265
  C      -9.945530     -7.904857      4.277185
  C      -9.605009     -7.317614      3.063139
  F     -10.278789     -7.693296      1.941494
  C      -8.606397     -6.360598      2.946936
  C      -1.629543     -4.929469      6.677816
  C      -2.381876     -5.646804      7.857121
  C      -3.817400     -5.265622      7.810257
  S      -4.799978     -5.866447      6.572395
  C      -4.268540     -4.225906      8.720400
  O      -5.368562     -3.664437      8.715984
  C      -0.103319     -4.956996      6.763101
  C       0.631281     -4.415877      5.693669
  C       2.022292     -4.340565      5.741534
  C       2.720371     -4.820388      6.852794
  C       1.979929     -5.370236      7.891198
  F       2.635673     -5.855918      8.978065
  C       0.590018     -5.447611      7.873525
  H      -3.151780     -1.843081      2.885142
  H      -5.088219     -2.442320      1.786542
  H      -4.266904     -2.966325      0.294998
  H      -4.564991      1.241936      1.192818
  H      -2.273300     -2.426956     -0.651246
  H      -0.056049     -1.949806     -1.622120
  H       1.886936     -1.382465     -0.132444
  H      -0.638869     -1.739874      3.302878
  H      -6.719946     -4.530176      5.060139
  H      -6.513769     -3.871537      2.171118
  H      -8.176194     -3.818851      2.756498
  H      -5.599213     -1.269149      5.008168
  H      -7.686235     -6.235842      6.220022
  H      -9.497918     -7.936677      6.383535
  H     -10.743334     -8.646413      4.320260
  H      -8.392746     -5.933689      1.965872
  H      -1.921307     -3.886447      6.823559
  H      -2.237869     -6.735168      7.786588
  H      -1.937152     -5.295108      8.801453
  H      -3.493589     -3.932015      9.477303
  H       0.104374     -4.072432      4.801410
  H       2.568523     -3.902658      4.903804
  H       3.807454     -4.777925      6.917931
  H       0.077917     -5.889075      8.727697
  N      -2.399970     -2.677946      5.119898
  H      -1.463403     -2.705995      5.530289
  H      -3.009310     -2.150670      5.750651
  H      -2.306984     -2.127307      4.265706
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.545100504963
  N      -2.919816     -3.902358      2.551013
  C      -2.515007     -4.872448      1.538961
  C      -2.030881     -6.121908      2.229402
  N      -3.056916     -6.525954      3.224907
  C      -4.212881     -7.169844      2.552213
  C      -5.417067     -6.938042      3.419567
  N      -5.436581     -5.518548      3.715677
  Mo     -3.682143     -4.610158      4.288699
  N      -2.111808     -5.390350      5.384592
  C      -1.570610     -6.721907      5.117741
  C      -2.516486     -7.471274      4.228239
  H      -1.434819     -7.289897      6.053732
  H      -0.561407     -6.644035      4.671306
  H      -3.367064     -7.834009      4.819094
  H      -2.033857     -8.323281      3.720374
  H      -6.318752     -7.255069      2.877811
  H      -5.380179     -7.545356      4.346729
  H      -4.369782     -6.691696      1.578021
  H      -3.993016     -8.237731      2.392797
  H      -1.701425     -4.477620      0.910927
  H      -3.356292     -5.098794      0.853983
  H      -1.098107     -5.905776      2.764975
  H      -1.847960     -6.947692      1.521347
  C      -2.955175     -2.520965      2.048797
  C      -4.215284     -2.249709      1.168383
  C      -4.347970     -0.833606      0.693089
  S      -4.481974     -0.398366     -0.900890
  C      -4.380919      0.236077      1.710232
  O      -4.187547      0.059264      2.915851
  C      -1.636930     -2.140114      1.383631
  C      -1.468131     -2.147347     -0.007903
  C      -0.226199     -1.863377     -0.580637
  C       0.882151     -1.578927      0.218439
  C       0.700146     -1.581641      1.596049
  F       1.764960     -1.318708      2.403998
  C      -0.527267     -1.846438      2.188643
  C      -6.781610     -4.930934      4.009580
  C      -7.116480     -3.798568      3.013899
  C      -6.900666     -2.419563      3.585391
  S      -7.955262     -1.159430      3.268568
  C      -5.762354     -2.205080      4.391092
  O      -4.823511     -3.085835      4.545789
  C      -7.891653     -5.966965      4.087334
  C      -8.226138     -6.510975      5.333325
  C      -9.237812     -7.467868      5.445152
  C      -9.933306     -7.902683      4.315965
  C      -9.589727     -7.348241      3.087352
  F     -10.259358     -7.755309      1.974409
  C      -8.592344     -6.392932      2.948285
  C      -1.644889     -4.931128      6.686020
  C      -2.395292     -5.647571      7.867922
  C      -3.826616     -5.249966      7.845509
  S      -4.827603     -5.802684      6.601853
  C      -4.261039     -4.240470      8.797574
  O      -5.361207     -3.680565      8.831628
  C      -0.118364     -4.961753      6.774231
  C       0.620600     -4.422114      5.707194
  C       2.012174     -4.352708      5.758646
  C       2.706032     -4.836563      6.870522
  C       1.961181     -5.384488      7.906662
  F       2.612311     -5.874161      8.994281
  C       0.571196     -5.456375      7.885337
  H      -3.119622     -1.844389      2.894780
  H      -5.075245     -2.436118      1.829684
  H      -4.283584     -2.940638      0.318367
  H      -4.581275      1.249650      1.295467
  H      -2.317916     -2.356037     -0.657621
  H      -0.119357     -1.863400     -1.666349
  H       1.861257     -1.357084     -0.205978
  H      -0.583406     -1.825773      3.276934
  H      -6.725065     -4.499662      5.020479
  H      -6.496257     -3.933266      2.110479
  H      -8.160622     -3.855536      2.685388
  H      -5.613674     -1.236993      4.881328
  H      -7.684669     -6.176920      6.220628
  H      -9.493208     -7.876093      6.424113
  H     -10.730073     -8.644171      4.376392
  H      -8.377160     -5.991999      1.956657
  H      -1.933339     -3.887263      6.834060
  H      -2.261968     -6.736483      7.783183
  H      -1.938295     -5.309267      8.810954
  H      -3.477645     -3.984798      9.559589
  H       0.098037     -4.075024      4.813615
  H       2.563243     -3.917125      4.923337
  H       3.793158     -4.798659      6.937731
  H       0.056675     -5.897718      8.738055
  N      -2.412926     -2.689738      5.115963
  H      -1.480738     -2.731640      5.535078
  H      -3.028351     -2.177004      5.752938
  H      -2.311441     -2.114542      4.278041
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.546485662344
  N      -2.907246     -3.898214      2.548540
  C      -2.494250     -4.863666      1.535561
  C      -2.019592     -6.119327      2.222457
  N      -3.052389     -6.522136      3.211942
  C      -4.207636     -7.164216      2.537028
  C      -5.407863     -6.935773      3.412039
  N      -5.422493     -5.517019      3.714591
  Mo     -3.687047     -4.606396      4.273053
  N      -2.126880     -5.396723      5.385548
  C      -1.576941     -6.722493      5.111773
  C      -2.518966     -7.469499      4.216644
  H      -1.441405     -7.295953      6.044715
  H      -0.566199     -6.637772      4.669859
  H      -3.371829     -7.832396      4.803829
  H      -2.037435     -8.323121      3.710371
  H      -6.313291     -7.248404      2.874585
  H      -5.370010     -7.544214      4.337640
  H      -4.366993     -6.680898      1.565743
  H      -3.988254     -8.231297      2.371409
  H      -1.675793     -4.463760      0.917029
  H      -3.328547     -5.084386      0.840204
  H      -1.087913     -5.911081      2.763078
  H      -1.838870     -6.943673      1.512329
  C      -2.937918     -2.514964      2.052480
  C      -4.204869     -2.237996      1.187653
  C      -4.352338     -0.817856      0.729452
  S      -4.522161     -0.373393     -0.860075
  C      -4.374605      0.241081      1.754841
  O      -4.149012      0.056560      2.955005
  C      -1.627464     -2.130684      1.376300
  C      -1.482074     -2.098431     -0.017479
  C      -0.246932     -1.807074     -0.601138
  C       0.875151     -1.553402      0.188587
  C       0.715939     -1.595956      1.568471
  F       1.796170     -1.360576      2.363822
  C      -0.503344     -1.871328      2.173040
  C      -6.776229     -4.927718      3.982364
  C      -7.104224     -3.834290      2.943764
  C      -6.889324     -2.437709      3.470005
  S      -7.922688     -1.179552      3.079148
  C      -5.770982     -2.200175      4.296570
  O      -4.828871     -3.066538      4.506358
  C      -7.883177     -5.965246      4.092433
  C      -8.213716     -6.469215      5.356573
  C      -9.224153     -7.422932      5.502016
  C      -9.922586     -7.893765      4.389180
  C      -9.583458     -7.378307      3.142594
  F     -10.256519     -7.820592      2.045361
  C      -8.587063     -6.427258      2.969857
  C      -1.661806     -4.939109      6.688264
  C      -2.406910     -5.660313      7.871692
  C      -3.834205     -5.249810      7.874538
  S      -4.848464     -5.744793      6.619119
  C      -4.258416     -4.279213      8.871295
  O      -5.357101     -3.719609      8.937111
  C      -0.135234     -4.969020      6.780124
  C       0.608886     -4.425175      5.718706
  C       2.000648     -4.357882      5.777539
  C       2.689262     -4.847894      6.889827
  C       1.939532     -5.400383      7.919496
  F       2.585124     -5.897136      9.007061
  C       0.549728     -5.470178      7.891256
  H      -3.094870     -1.841984      2.902510
  H      -5.059738     -2.434861      1.853324
  H      -4.280544     -2.921254      0.332161
  H      -4.587738      1.257136      1.353575
  H      -2.344007     -2.281766     -0.658655
  H      -0.156305     -1.775362     -1.687871
  H       1.848764     -1.324366     -0.244644
  H      -0.546482     -1.889100      3.262182
  H      -6.728060     -4.463527      4.978070
  H      -6.479134     -4.002076      2.049300
  H      -8.146042     -3.901770      2.609271
  H      -5.639963     -1.214081      4.754803
  H      -7.670198     -6.106277      6.231164
  H      -9.476342     -7.799610      6.494346
  H     -10.718838     -8.633280      4.475305
  H      -8.376974     -6.056919      1.965344
  H      -1.952389     -3.896049      6.840931
  H      -2.280776     -6.748981      7.771482
  H      -1.937352     -5.335347      8.813134
  H      -3.465549     -4.052723      9.632770
  H       0.090925     -4.074633      4.823586
  H       2.558052     -3.919747      4.948550
  H       3.776148     -4.811486      6.961576
  H       0.032159     -5.916326      8.739519
  N      -2.433862     -2.700463      5.112929
  H      -1.505883     -2.761068      5.538753
  H      -3.055714     -2.204481      5.756727
  H      -2.324240     -2.099571      4.293289
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.547828214860
  N      -2.895859     -3.892810      2.547540
  C      -2.475927     -4.854084      1.533097
  C      -2.011069     -6.114626      2.214870
  N      -3.048776     -6.517219      3.199219
  C      -4.206101     -7.153504      2.523318
  C      -5.401687     -6.927332      3.407059
  N      -5.409436     -5.509843      3.722510
  Mo     -3.688093     -4.599137      4.261924
  N      -2.135674     -5.403023      5.384008
  C      -1.576197     -6.721648      5.099204
  C      -2.517775     -7.467052      4.202379
  H      -1.435511     -7.301446      6.027675
  H      -0.566695     -6.628058      4.656238
  H      -3.369700     -7.831471      4.789579
  H      -2.037973     -8.320777      3.694451
  H      -6.312584     -7.232219      2.875176
  H      -5.361828     -7.539474      4.329732
  H      -4.368081     -6.662308      1.556296
  H      -3.990512     -8.219858      2.348143
  H      -1.652449     -4.450362      0.923600
  H      -3.303719     -5.068922      0.828174
  H      -1.081027     -5.913284      2.760790
  H      -1.831465     -6.936850      1.502134
  C      -2.926022     -2.507708      2.047790
  C      -4.192306     -2.242567      1.180864
  C      -4.362304     -0.824300      0.724233
  S      -4.547777     -0.386580     -0.865860
  C      -4.405109      0.234727      1.747844
  O      -4.169626      0.055374      2.946927
  C      -1.617867     -2.120917      1.371514
  C      -1.480662     -2.060174     -0.022202
  C      -0.247366     -1.761755     -0.606012
  C       0.879132     -1.527873      0.183178
  C       0.727953     -1.598999      1.562863
  F       1.813965     -1.379548      2.354263
  C      -0.488341     -1.885199      2.168368
  C      -6.771815     -4.919628      3.966392
  C      -7.093277     -3.858245      2.892772
  C      -6.877308     -2.447800      3.381126
  S      -7.881599     -1.187040      2.921400
  C      -5.778843     -2.194725      4.227193
  O      -4.835238     -3.049329      4.478709
  C      -7.876986     -5.956438      4.105179
  C      -8.202887     -6.428771      5.383283
  C      -9.213929     -7.376868      5.556617
  C      -9.918383     -7.873688      4.458801
  C      -9.584565     -7.389178      3.198776
  F     -10.263226     -7.856842      2.115540
  C      -8.587416     -6.444182      2.998106
  C      -1.673348     -4.949536      6.688801
  C      -2.410731     -5.684167      7.869237
  C      -3.834172     -5.264103      7.897169
  S      -4.857267     -5.694267      6.626933
  C      -4.253386     -4.342595      8.942144
  O      -5.354499     -3.794410      9.045095
  C      -0.146589     -4.975612      6.783919
  C       0.602492     -4.422813      5.730443
  C       1.994089     -4.356811      5.797312
  C       2.677894     -4.856272      6.908363
  C       1.923806     -5.418098      7.928997
  F       2.564005     -5.925866      9.014697
  C       0.534318     -5.487038      7.893180
  H      -3.081477     -1.835779      2.898714
  H      -5.046829     -2.458496      1.840849
  H      -4.253009     -2.924083      0.322952
  H      -4.642472      1.245756      1.348093
  H      -2.346940     -2.227079     -0.662106
  H      -0.161564     -1.707419     -1.692233
  H       1.851088     -1.291944     -0.250110
  H      -0.531271     -1.929349      3.256980
  H      -6.729298     -4.426934      4.947387
  H      -6.462979     -4.050789      2.006991
  H      -8.132652     -3.934561      2.552095
  H      -5.661383     -1.197650      4.665188
  H      -7.655136     -6.044442      6.245893
  H      -9.462235     -7.728348      6.559101
  H     -10.715438     -8.609495      4.566396
  H      -8.383164     -6.097884      1.983901
  H      -1.971775     -3.909207      6.847791
  H      -2.290756     -6.771782      7.750404
  H      -1.928801     -5.377398      8.810482
  H      -3.455841     -4.150308      9.708273
  H       0.088028     -4.066791      4.835356
  H       2.557980     -3.912826      4.976587
  H       3.764450     -4.820368      6.984833
  H       0.013913     -5.942134      8.734676
  N      -2.456081     -2.700475      5.118227
  H      -1.530568     -2.773205      5.546975
  H      -3.085305     -2.223091      5.768568
  H      -2.345352     -2.078990      4.313274
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.540950592060
  N      -2.883943     -3.888852      2.547653
  C      -2.459820     -4.848079      1.531919
  C      -2.004039     -6.110840      2.210406
  N      -3.044480     -6.511504      3.192037
  C      -4.204801     -7.140679      2.515601
  C      -5.397621     -6.917860      3.404343
  N      -5.402651     -5.501763      3.733900
  Mo     -3.686184     -4.589977      4.256188
  N      -2.140881     -5.404841      5.385918
  C      -1.571882     -6.716222      5.090787
  C      -2.513796     -7.462010      4.194939
  H      -1.422839     -7.300125      6.015457
  H      -0.565495     -6.613815      4.642943
  H      -3.364739     -7.826167      4.783768
  H      -2.034928     -8.315967      3.686362
  H      -6.312049     -7.216906      2.876009
  H      -5.354468     -7.534328      4.324138
  H      -4.369166     -6.640729      1.553251
  H      -3.992535     -8.206027      2.330433
  H      -1.631144     -4.443787      0.929792
  H      -3.283108     -5.057821      0.820248
  H      -1.075008     -5.914958      2.759699
  H      -1.825628     -6.931641      1.495736
  C      -2.919261     -2.502588      2.036390
  C      -4.183415     -2.258103      1.162606
  C      -4.382932     -0.844431      0.702362
  S      -4.587011     -0.416263     -0.887373
  C      -4.433581      0.219343      1.722241
  O      -4.170759      0.050032      2.916257
  C      -1.610174     -2.115648      1.363616
  C      -1.474207     -2.031932     -0.028926
  C      -0.240857     -1.726009     -0.608653
  C       0.886229     -1.505668      0.183619
  C       0.736344     -1.600090      1.562186
  F       1.823334     -1.391087      2.354913
  C      -0.478914     -1.897753      2.163727
  C      -6.769682     -4.910088      3.956809
  C      -7.087121     -3.872191      2.858021
  C      -6.865683     -2.450475      3.313656
  S      -7.840125     -1.186994      2.794239
  C      -5.784575     -2.186367      4.176793
  O      -4.842602     -3.034465      4.456994
  C      -7.873627     -5.944533      4.118077
  C      -8.193447     -6.398922      5.404537
  C      -9.205826     -7.341533      5.596472
  C      -9.918637     -7.851466      4.509919
  C      -9.591230     -7.384851      3.241790
  F     -10.277070     -7.865182      2.168556
  C      -8.592766     -6.445290      3.022574
  C      -1.682167     -4.957551      6.693826
  C      -2.413762     -5.709921      7.866267
  C      -3.834298     -5.284238      7.915945
  S      -4.860920     -5.650669      6.630742
  C      -4.251740     -4.417830      9.008467
  O      -5.354609     -3.882255      9.146361
  C      -0.154693     -4.978463      6.790554
  C       0.595370     -4.411725      5.745164
  C       1.986533     -4.345828      5.814675
  C       2.670331     -4.858601      6.919742
  C       1.915969     -5.434459      7.931979
  F       2.555041     -5.956842      9.011562
  C       0.526671     -5.503876      7.893549
  H      -3.073481     -1.828365      2.885611
  H      -5.035160     -2.494921      1.818017
  H      -4.223777     -2.939881      0.303528
  H      -4.706565      1.222030      1.324359
  H      -2.341082     -2.187571     -0.671058
  H      -0.155612     -1.654020     -1.693894
  H       1.858062     -1.262501     -0.245937
  H      -0.524716     -1.963215      3.251258
  H      -6.728489     -4.393594      4.924980
  H      -6.456327     -4.084266      1.977052
  H      -8.126180     -3.953611      2.517322
  H      -5.676105     -1.184248      4.605995
  H      -7.639810     -6.003689      6.258380
  H      -9.449065     -7.678535      6.605152
  H     -10.716914     -8.583599      4.632313
  H      -8.394636     -6.112734      2.002581
  H      -1.989702     -3.920975      6.859607
  H      -2.300512     -6.796022      7.728027
  H      -1.922755     -5.426044      8.809748
  H      -3.449864     -4.256293      9.777389
  H       0.080567     -4.046101      4.854139
  H       2.552528     -3.891936      5.000972
  H       3.756808     -4.822411      6.996918
  H       0.007001     -5.971857      8.728050
  N      -2.471739     -2.693880      5.130939
  H      -1.546136     -2.768462      5.558657
  H      -3.106249     -2.234752      5.789134
  H      -2.367211     -2.059056      4.335607
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.550102989245
  N      -2.876413     -3.884411      2.551460
  C      -2.450952     -4.843082      1.533712
  C      -2.002564     -6.107392      2.208317
  N      -3.043586     -6.504750      3.189652
  C      -4.209740     -7.122703      2.514470
  C      -5.400020     -6.900405      3.406048
  N      -5.399984     -5.486109      3.753321
  Mo     -3.684206     -4.577181      4.259720
  N      -2.140786     -5.407645      5.389127
  C      -1.566599     -6.713152      5.083982
  C      -2.510003     -7.457723      4.188997
  H      -1.412349     -7.300963      6.005342
  H      -0.563238     -6.605299      4.631027
  H      -3.358203     -7.824786      4.780026
  H      -2.031155     -8.309006      3.675702
  H      -6.318478     -7.190107      2.880445
  H      -5.355215     -7.522409      4.322608
  H      -4.375289     -6.613408      1.556872
  H      -4.004377     -8.187612      2.319237
  H      -1.618145     -4.439692      0.936800
  H      -3.271810     -5.048948      0.818099
  H      -1.073294     -5.917466      2.758947
  H      -1.827218     -6.926809      1.491173
  C      -2.918775     -2.496079      2.020524
  C      -4.170144     -2.287791      1.121432
  C      -4.408585     -0.885447      0.643506
  S      -4.600855     -0.479184     -0.951319
  C      -4.507404      0.191010      1.651517
  O      -4.246721      0.043754      2.846740
  C      -1.602350     -2.106099      1.363196
  C      -1.453066     -2.009085     -0.027166
  C      -0.216218     -1.692013     -0.593082
  C       0.902250     -1.470942      0.211237
  C       0.739621     -1.577266      1.587588
  F       1.817401     -1.363148      2.391437
  C      -0.478397     -1.889522      2.175223
  C      -6.769581     -4.892945      3.955331
  C      -7.083138     -3.873766      2.835710
  C      -6.853215     -2.442192      3.261290
  S      -7.788634     -1.172596      2.679351
  C      -5.791320     -2.170657      4.142764
  O      -4.852345     -3.015477      4.445956
  C      -7.871159     -5.925218      4.136922
  C      -8.184061     -6.369308      5.429075
  C      -9.195374     -7.309469      5.634354
  C      -9.915474     -7.828845      4.556744
  C      -9.595443     -7.372896      3.283307
  F     -10.286279     -7.862437      2.217232
  C      -8.598047     -6.435304      3.050802
  C      -1.682426     -4.969965      6.699877
  C      -2.411905     -5.739900      7.863318
  C      -3.829778     -5.305575      7.929149
  S      -4.855899     -5.607463      6.628199
  C      -4.248701     -4.495699      9.064594
  O      -5.353106     -3.974119      9.233540
  C      -0.153732     -4.990285      6.794438
  C       0.595368     -4.410436      5.755405
  C       1.985949     -4.345626      5.823368
  C       2.672733     -4.872253      6.920277
  C       1.920459     -5.461943      7.925797
  F       2.560878     -5.999602      8.997414
  C       0.531099     -5.530651      7.888896
  H      -3.080554     -1.817158      2.864294
  H      -5.022654     -2.554973      1.762527
  H      -4.167250     -2.972872      0.263832
  H      -4.823242      1.176313      1.241906
  H      -2.312497     -2.163185     -0.679867
  H      -0.121924     -1.610535     -1.676913
  H       1.876625     -1.217473     -0.206429
  H      -0.537525     -1.963220      3.261622
  H      -6.726357     -4.353703      4.910619
  H      -6.452392     -4.101162      1.958443
  H      -8.122294     -3.958659      2.496002
  H      -5.688700     -1.167021      4.570572
  H      -7.625104     -5.966720      6.275970
  H      -9.432572     -7.638022      6.647283
  H     -10.712815     -8.560022      4.690286
  H      -8.405966     -6.111600      2.026816
  H      -1.996933     -3.936961      6.873207
  H      -2.319511     -6.838002      7.706539
  H      -1.913379     -5.483746      8.810782
  H      -3.445199     -4.363136      9.837620
  H       0.077492     -4.035347      4.870155
  H       2.551896     -3.881632      5.015175
  H       3.759369     -4.836110      6.994961
  H       0.014328     -6.010615      8.717931
  N      -2.484277     -2.681587      5.149226
  H      -1.556485     -2.757403      5.570929
  H      -3.118688     -2.236744      5.817142
  H      -2.391590     -2.041428      4.356948
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.551157326320
  N      -2.860083     -3.888333      2.554311
  C      -2.432504     -4.845109      1.536069
  C      -1.993002     -6.110944      2.212329
  N      -3.038091     -6.501530      3.191805
  C      -4.204383     -7.116361      2.515127
  C      -5.394588     -6.898679      3.407152
  N      -5.397452     -5.485567      3.758806
  Mo     -3.682920     -4.573325      4.256928
  N      -2.145881     -5.406709      5.395498
  C      -1.566276     -6.708559      5.086997
  C      -2.510301     -7.453876      4.194721
  H      -1.405209     -7.295789      6.007540
  H      -0.565178     -6.597389      4.629637
  H      -3.361741     -7.814784      4.785466
  H      -2.033517     -8.308752      3.685677
  H      -6.311935     -7.188394      2.879783
  H      -5.348711     -7.522089      4.322603
  H      -4.371171     -6.602603      1.560087
  H      -3.998028     -8.180366      2.315461
  H      -1.594622     -4.442629      0.945517
  H      -3.250507     -5.045874      0.816001
  H      -1.063313     -5.926500      2.764114
  H      -1.820741     -6.931406      1.495676
  C      -2.912040     -2.502277      2.019820
  C      -4.172741     -2.299937      1.134929
  C      -4.446693     -0.896358      0.678731
  S      -4.690056     -0.477605     -0.905952
  C      -4.531679      0.168718      1.700735
  O      -4.203776      0.025306      2.880822
  C      -1.600691     -2.111492      1.353644
  C      -1.465930     -1.988481     -0.035559
  C      -0.233877     -1.663615     -0.608091
  C       0.893102     -1.460666      0.188933
  C       0.744364     -1.594458      1.564733
  F       1.831337     -1.400627      2.361730
  C      -0.467940     -1.915818      2.158638
  C      -6.764801     -4.883727      3.932637
  C      -7.062226     -3.892236      2.785075
  C      -6.819709     -2.450785      3.170268
  S      -7.715874     -1.190276      2.511263
  C      -5.779532     -2.160843      4.073581
  O      -4.850437     -2.999953      4.416930
  C      -7.870215     -5.908438      4.129758
  C      -8.184649     -6.332730      5.427743
  C      -9.199958     -7.265673      5.646412
  C      -9.922473     -7.797338      4.576586
  C      -9.600575     -7.361188      3.296515
  F     -10.293382     -7.862829      2.237575
  C      -8.599291     -6.431225      3.050813
  C      -1.688000     -4.972643      6.708484
  C      -2.413156     -5.752001      7.866143
  C      -3.828209     -5.311962      7.954471
  S      -4.859627     -5.561810      6.648168
  C      -4.241425     -4.560551      9.131838
  O      -5.347646     -4.056321      9.337184
  C      -0.158904     -4.986073      6.802915
  C       0.585561     -4.392907      5.768352
  C       1.975883     -4.321925      5.833718
  C       2.667658     -4.856411      6.923519
  C       1.919885     -5.459336      7.924991
  F       2.564536     -6.004523      8.990078
  C       0.530789     -5.533854      7.890474
  H      -3.067395     -1.821742      2.862973
  H      -5.016070     -2.583962      1.781716
  H      -4.171335     -2.975057      0.269212
  H      -4.895435      1.146258      1.313288
  H      -2.331898     -2.129962     -0.682326
  H      -0.150459     -1.562662     -1.691186
  H       1.863947     -1.201557     -0.233431
  H      -0.515565     -2.016937      3.243561
  H      -6.727466     -4.319814      4.873884
  H      -6.432275     -4.152876      1.916415
  H      -8.101692     -3.973906      2.445399
  H      -5.685589     -1.148161      4.481477
  H      -7.624595     -5.920755      6.269512
  H      -9.438271     -7.578714      6.663977
  H     -10.722827     -8.523126      4.721033
  H      -8.405773     -6.123415      2.022219
  H      -2.005397     -3.941582      6.887761
  H      -2.332475     -6.845496      7.690268
  H      -1.906538     -5.519603      8.814977
  H      -3.432133     -4.463693      9.904033
  H       0.064884     -4.010884      4.887738
  H       2.537514     -3.847153      5.028632
  H       3.754277     -4.815897      6.995925
  H       0.018771     -6.024359      8.716503
  N      -2.490363     -2.688046      5.158111
  H      -1.561733     -2.763889      5.578189
  H      -3.125769     -2.257665      5.834778
  H      -2.403988     -2.035129      4.376064
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.552307886742
  N      -2.863917     -3.880478      2.558592
  C      -2.436893     -4.838552      1.538950
  C      -1.997551     -6.108345      2.212922
  N      -3.038778     -6.495977      3.195991
  C      -4.209317     -7.103954      2.522749
  C      -5.395136     -6.890192      3.421146
  N      -5.395711     -5.478745      3.778058
  Mo     -3.675750     -4.566292      4.263367
  N      -2.146291     -5.410046      5.403205
  C      -1.563385     -6.708652      5.085163
  C      -2.512273     -7.451493      4.195858
  H      -1.392695     -7.299591      6.002452
  H      -0.566023     -6.593163      4.619323
  H      -3.363360     -7.808597      4.788743
  H      -2.040363     -8.307930      3.684878
  H      -6.315135     -7.177387      2.897078
  H      -5.344598     -7.515586      4.335233
  H      -4.381295     -6.582554      1.572391
  H      -4.005275     -8.167168      2.314552
  H      -1.598285     -4.435023      0.950421
  H      -3.255074     -5.037182      0.819087
  H      -1.064919     -5.928273      2.759246
  H      -1.831672     -6.928341      1.494665
  C      -2.917991     -2.496833      2.011890
  C      -4.165707     -2.308103      1.112929
  C      -4.465634     -0.914200      0.642476
  S      -4.698032     -0.523346     -0.948522
  C      -4.588197      0.167308      1.652089
  O      -4.238505      0.056361      2.842969
  C      -1.603555     -2.107727      1.354679
  C      -1.466390     -1.953998     -0.035453
  C      -0.233679     -1.619113     -0.597294
  C       0.890785     -1.435417      0.211456
  C       0.739013     -1.599586      1.589402
  F       1.823185     -1.425431      2.399282
  C      -0.473177     -1.932148      2.173056
  C      -6.761681     -4.872676      3.932565
  C      -7.055371     -3.894329      2.767979
  C      -6.800110     -2.443330      3.126044
  S      -7.660128     -1.173093      2.406734
  C      -5.771979     -2.144092      4.040872
  O      -4.846810     -2.984290      4.405974
  C      -7.861803     -5.900974      4.136459
  C      -8.173758     -6.324049      5.436381
  C      -9.181337     -7.265321      5.657266
  C      -9.898733     -7.807402      4.588227
  C      -9.579055     -7.373063      3.305872
  F     -10.265401     -7.885147      2.246774
  C      -8.585375     -6.434860      3.057952
  C      -1.686276     -4.984054      6.718523
  C      -2.421198     -5.749081      7.870496
  C      -3.834983     -5.289341      7.975561
  S      -4.890546     -5.480756      6.668367
  C      -4.229528     -4.566140      9.178163
  O      -5.332478     -4.057049      9.413331
  C      -0.156699     -5.008330      6.809013
  C       0.584859     -4.421967      5.771766
  C       1.975621     -4.358039      5.826589
  C       2.671814     -4.894122      6.909991
  C       1.927100     -5.490450      7.914727
  F       2.575281     -6.036162      8.973799
  C       0.537455     -5.557462      7.889716
  H      -3.073669     -1.809586      2.851060
  H      -5.010887     -2.598837      1.746864
  H      -4.140964     -2.986948      0.250307
  H      -4.992420      1.127372      1.244292
  H      -2.330087     -2.079098     -0.690984
  H      -0.148388     -1.494810     -1.681239
  H       1.861893     -1.168074     -0.202394
  H      -0.523517     -2.060525      3.261466
  H      -6.729533     -4.292385      4.866128
  H      -6.432829     -4.174953      1.896614
  H      -8.097294     -3.973633      2.436865
  H      -5.681052     -1.125225      4.440465
  H      -7.617873     -5.905455      6.278265
  H      -9.417494     -7.577421      6.676444
  H     -10.692712     -8.540188      4.735158
  H      -8.392123     -6.130745      2.027286
  H      -1.995439     -3.952886      6.896546
  H      -2.366621     -6.840943      7.700553
  H      -1.909477     -5.531438      8.808409
  H      -3.408472     -4.499296      9.943310
  H       0.060507     -4.039042      4.895704
  H       2.534256     -3.888541      5.017465
  H       3.759049     -4.859189      6.974578
  H       0.029481     -6.043169      8.717826
  N      -2.501324     -2.684426      5.177366
  H      -1.569804     -2.752092      5.592090
  H      -3.139285     -2.268719      5.863597
  H      -2.429423     -2.018634      4.400393
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.550983469219
  N      -2.892735     -3.867485      2.557232
  C      -2.471010     -4.825034      1.532596
  C      -2.017052     -6.100557      2.197286
  N      -3.045082     -6.492673      3.189118
  C      -4.222729     -7.093705      2.523623
  C      -5.402194     -6.883319      3.431488
  N      -5.396976     -5.475326      3.794500
  Mo     -3.667929     -4.569187      4.272175
  N      -2.133581     -5.416775      5.387733
  C      -1.553574     -6.716212      5.062052
  C      -2.510514     -7.456061      4.174223
  H      -1.378304     -7.310331      5.976818
  H      -0.558534     -6.601237      4.590107
  H      -3.355886     -7.820202      4.768740
  H      -2.042346     -8.307164      3.651619
  H      -6.326295     -7.164966      2.910726
  H      -5.347942     -7.514565      4.341157
  H      -4.401689     -6.567082      1.577622
  H      -4.022874     -8.156700      2.308264
  H      -1.640858     -4.415935      0.938692
  H      -3.294444     -5.025202      0.821061
  H      -1.078058     -5.922033      2.730713
  H      -1.860620     -6.918039      1.474611
  C      -2.940687     -2.490680      1.997288
  C      -4.141356     -2.323313      1.047172
  C      -4.449543     -0.944492      0.559012
  S      -4.578893     -0.586705     -1.026328
  C      -4.672424      0.153328      1.540661
  O      -4.411010      0.077666      2.730211
  C      -1.611437     -2.101427      1.378036
  C      -1.425084     -1.963381      0.003485
  C      -0.179926     -1.624222     -0.514256
  C       0.905223     -1.413415      0.323239
  C       0.701164     -1.553525      1.684089
  F       1.741598     -1.345045      2.523409
  C      -0.521274     -1.894196      2.223998
  C      -6.754320     -4.866629      3.950968
  C      -7.055066     -3.886494      2.795893
  C      -6.782405     -2.443983      3.152541
  S      -7.614271     -1.171673      2.430354
  C      -5.758186     -2.145256      4.062206
  O      -4.837855     -2.986536      4.422566
  C      -7.850843     -5.896977      4.162570
  C      -8.146348     -6.330496      5.462700
  C      -9.148026     -7.277557      5.689597
  C      -9.876071     -7.814835      4.626636
  C      -9.572447     -7.370412      3.343769
  F     -10.268657     -7.877720      2.289980
  C      -8.584740     -6.426458      3.089991
  C      -1.673933     -4.994642      6.706456
  C      -2.427496     -5.730827      7.853296
  C      -3.841248     -5.248979      7.949471
  S      -4.915452     -5.406748      6.659814
  C      -4.225921     -4.532359      9.129064
  O      -5.320189     -4.019180      9.347999
  C      -0.145842     -5.031887      6.799173
  C       0.596170     -4.435438      5.760747
  C       1.987629     -4.378144      5.810448
  C       2.683988     -4.935568      6.891910
  C       1.938549     -5.543404      7.897414
  F       2.587343     -6.114091      8.953420
  C       0.547835     -5.599988      7.876531
  H      -3.121564     -1.791938      2.823830
  H      -5.007719     -2.624040      1.630092
  H      -4.054242     -3.005563      0.192275
  H      -5.057136      1.088969      1.110377
  H      -2.256596     -2.107189     -0.675982
  H      -0.055473     -1.517288     -1.586230
  H       1.883982     -1.139988     -0.056480
  H      -0.612500     -1.998790      3.299440
  H      -6.716570     -4.286400      4.880891
  H      -6.451016     -4.168713      1.915052
  H      -8.103030     -3.958434      2.484657
  H      -5.665839     -1.132089      4.468045
  H      -7.583192     -5.916368      6.301128
  H      -9.371371     -7.597718      6.709010
  H     -10.665775     -8.551501      4.779191
  H      -8.403623     -6.115722      2.059257
  H      -1.971172     -3.959265      6.881530
  H      -2.396453     -6.814835      7.706240
  H      -1.915694     -5.515787      8.784211
  H      -3.405755     -4.474840      9.884618
  H       0.071100     -4.038371      4.886228
  H       2.544927     -3.901263      4.998917
  H       3.771705     -4.909901      6.954228
  H       0.039671     -6.098222      8.705456
  N      -2.514558     -2.689675      5.180767
  H      -1.575540     -2.751210      5.581177
  H      -3.144552     -2.278999      5.876047
  H      -2.467538     -2.019609      4.404949
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.552554624923
  N      -2.897270     -3.858027      2.555394
  C      -2.472736     -4.811261      1.527800
  C      -2.004129     -6.084290      2.184998
  N      -3.025314     -6.490138      3.177614
  C      -4.200517     -7.097335      2.511842
  C      -5.378484     -6.895264      3.424950
  N      -5.377942     -5.487512      3.790750
  Mo     -3.653553     -4.576730      4.267238
  N      -2.120444     -5.411106      5.375729
  C      -1.528101     -6.703735      5.046608
  C      -2.481885     -7.451041      4.159277
  H      -1.346228     -7.297084      5.959003
  H      -0.534693     -6.578207      4.574755
  H      -3.322372     -7.822989      4.754683
  H      -2.010210     -8.298299      3.634903
  H      -6.301684     -7.180789      2.904949
  H      -5.321544     -7.529985      4.331037
  H      -4.383989     -6.569182      1.568475
  H      -3.995726     -8.158265      2.291389
  H      -1.649241     -4.394322      0.931537
  H      -3.295666     -5.016327      0.818019
  H      -1.064856     -5.897867      2.716661
  H      -1.842708     -6.898580      1.459093
  C      -2.951647     -2.485851      1.999309
  C      -4.177680     -2.324135      1.068423
  C      -4.499790     -0.940985      0.589498
  S      -4.746680     -0.559193     -1.011234
  C      -4.633503      0.134005      1.595468
  O      -4.279072      0.028313      2.767364
  C      -1.625500     -2.104147      1.355239
  C      -1.457727     -1.970463     -0.020021
  C      -0.205449     -1.659041     -0.556911
  C       0.903960     -1.472846      0.264062
  C       0.717309     -1.604934      1.625199
  F       1.784096     -1.419528      2.447624
  C      -0.512573     -1.918087      2.182918
  C      -6.739935     -4.875357      3.935725
  C      -7.033498     -3.905975      2.777327
  C      -6.766327     -2.472513      3.136218
  S      -7.600427     -1.214601      2.422549
  C      -5.754509     -2.173084      4.058048
  O      -4.832614     -3.002929      4.424928
  C      -7.849001     -5.889616      4.145195
  C      -8.157608     -6.308102      5.442549
  C      -9.176023     -7.230027      5.669740
  C      -9.907505     -7.755459      4.609605
  C      -9.591234     -7.324815      3.330234
  F     -10.292324     -7.819706      2.280137
  C      -8.587347     -6.406010      3.076413
  C      -1.678301     -4.983618      6.699191
  C      -2.422238     -5.757963      7.837784
  C      -3.834210     -5.264382      7.953147
  S      -4.909207     -5.385233      6.649049
  C      -4.220906     -4.595908      9.219049
  O      -5.326178     -4.087383      9.485335
  C      -0.153416     -5.001184      6.808741
  C       0.603598     -4.383015      5.786055
  C       1.995429     -4.318333      5.860968
  C       2.674131     -4.884046      6.950964
  C       1.912705     -5.509582      7.939072
  F       2.545158     -6.088981      9.001094
  C       0.521986     -5.577874      7.893562
  H      -3.120762     -1.787610      2.828312
  H      -5.039471     -2.635860      1.680710
  H      -4.117387     -3.003163      0.207924
  H      -5.045632      1.076488      1.193682
  H      -2.307066     -2.101247     -0.686307
  H      -0.094074     -1.557995     -1.629731
  H       1.889571     -1.223843     -0.130670
  H      -0.590787     -2.019758      3.254818
  H      -6.712260     -4.291061      4.860797
  H      -6.429921     -4.191976      1.902142
  H      -8.081899     -3.977645      2.463258
  H      -5.676644     -1.166392      4.468834
  H      -7.594753     -5.899570      6.279095
  H      -9.410639     -7.537543      6.686754
  H     -10.710706     -8.471247      4.762063
  H      -8.399547     -6.102323      2.048989
  H      -1.991765     -3.945395      6.888448
  H      -2.372454     -6.837917      7.642402
  H      -1.890514     -5.575699      8.811714
  H      -3.393111     -4.574154     10.001801
  H       0.091724     -3.980359      4.904877
  H       2.565932     -3.830626      5.063286
  H       3.761035     -4.852662      7.032854
  H      -0.001392     -6.092430      8.709314
  N      -2.517694     -2.696786      5.183327
  H      -1.576041     -2.759654      5.576341
  H      -3.145753     -2.299984      5.883332
  H      -2.482837     -2.012889      4.421923
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.549496858510
  N      -2.884321     -3.863390      2.555330
  C      -2.450920     -4.820920      1.533018
  C      -1.978529     -6.084512      2.200466
  N      -3.003979     -6.494501      3.192878
  C      -4.171584     -7.112614      2.521653
  C      -5.356514     -6.912194      3.423322
  N      -5.366968     -5.500380      3.780319
  Mo     -3.647167     -4.580616      4.269625
  N      -2.116675     -5.407563      5.398146
  C      -1.522864     -6.698520      5.084277
  C      -2.462982     -7.448659      4.189329
  H      -1.351664     -7.284768      6.000607
  H      -0.526270     -6.574537      4.622684
  H      -3.310008     -7.821311      4.779519
  H      -1.981711     -8.296317      3.673874
  H      -6.271765     -7.206828      2.895714
  H      -5.305080     -7.542124      4.332993
  H      -4.351068     -6.591093      1.574836
  H      -3.959260     -8.172247      2.308585
  H      -1.623597     -4.405100      0.937416
  H      -3.269976     -5.035402      0.819099
  H      -1.040672     -5.888754      2.736667
  H      -1.807718     -6.900950      1.477000
  C      -2.948091     -2.482439      2.016681
  C      -4.208241     -2.302922      1.123341
  C      -4.556813     -0.904892      0.694329
  S      -4.889452     -0.446644     -0.891729
  C      -4.625667      0.112758      1.752084
  O      -4.169311     -0.054343      2.909368
  C      -1.622515     -2.090903      1.357611
  C      -1.491023     -1.911853     -0.034025
  C      -0.243894     -1.596363     -0.602607
  C       0.903430     -1.460822      0.204073
  C       0.758044     -1.643799      1.585864
  F       1.865469     -1.520917      2.398099
  C      -0.471593     -1.950167      2.173501
  C      -6.737265     -4.886742      3.901065
  C      -7.017714     -3.939775      2.709217
  C      -6.761535     -2.489014      3.039835
  S      -7.592395     -1.238566      2.258837
  C      -5.767683     -2.173606      3.992769
  O      -4.839598     -2.997364      4.399802
  C      -7.855196     -5.894942      4.121085
  C      -8.175979     -6.279441      5.431138
  C      -9.202108     -7.192759      5.674826
  C      -9.930038     -7.744931      4.617559
  C      -9.602843     -7.347855      3.324516
  F     -10.301343     -7.869642      2.277716
  C      -8.591183     -6.436915      3.054583
  C      -1.677482     -4.970409      6.718573
  C      -2.441382     -5.720218      7.860537
  C      -3.841935     -5.233768      7.958015
  S      -4.881551     -5.365587      6.658797
  C      -4.249848     -4.563332      9.166643
  O      -5.333331     -4.079411      9.378240
  C      -0.152127     -5.001740      6.821172
  C       0.593144     -4.434732      5.789285
  C       1.983509     -4.391599      5.846463
  C       2.673539     -4.923783      6.929170
  C       1.924715     -5.494845      7.927299
  F       2.569704     -6.033662      8.982218
  C       0.534271     -5.547795      7.900300
  H      -3.111138     -1.802914      2.855790
  H      -5.053661     -2.640239      1.774092
  H      -4.183755     -2.953718      0.244454
  H      -5.083462      1.076467      1.403713
  H      -2.368970     -2.005428     -0.689415
  H      -0.165510     -1.455089     -1.690694
  H       1.887347     -1.216011     -0.215375
  H      -0.514371     -2.093390      3.262198
  H      -6.721804     -4.278569      4.819506
  H      -6.402367     -4.251230      1.844854
  H      -8.063535     -4.016246      2.380585
  H      -5.706948     -1.152595      4.388287
  H      -7.617078     -5.848647      6.265866
  H      -9.445822     -7.472501      6.702394
  H     -10.739297     -8.455373      4.782635
  H      -8.395233     -6.159278      2.016925
  H      -1.976010     -3.934784      6.889213
  H      -2.399149     -6.807793      7.675715
  H      -1.924731     -5.528578      8.830605
  H      -3.462227     -4.516581      9.940032
  H       0.073181     -4.059227      4.912361
  H       2.541675     -3.942443      5.038640
  H       3.760712     -4.905041      6.998022
  H       0.021645     -6.018432      8.723126
  N      -2.508489     -2.700017      5.187261
  H      -1.566562     -2.765723      5.576603
  H      -3.133917     -2.304752      5.891759
  H      -2.474116     -2.013045      4.433848
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.553474070281
  N      -2.885456     -3.870686      2.542267
  C      -2.446658     -4.833869      1.526402
  C      -1.988462     -6.098147      2.203302
  N      -3.022456     -6.498451      3.194693
  C      -4.192657     -7.115694      2.525686
  C      -5.377273     -6.909400      3.424916
  N      -5.385604     -5.496760      3.773662
  Mo     -3.663137     -4.578040      4.262722
  N      -2.129562     -5.413592      5.393339
  C      -1.543575     -6.708333      5.085131
  C      -2.487269     -7.453804      4.195209
  H      -1.373510     -7.291065      6.004432
  H      -0.547709     -6.593482      4.620363
  H      -3.338702     -7.819104      4.786345
  H      -2.009702     -8.306510      3.682537
  H      -6.293057     -7.204676      2.897749
  H      -5.326389     -7.534943      4.338232
  H      -4.371748     -6.598001      1.576676
  H      -3.981656     -8.176174      2.318714
  H      -1.610479     -4.424907      0.934486
  H      -3.263356     -5.046160      0.807076
  H      -1.050276     -5.908585      2.743528
  H      -1.819821     -6.917170      1.482304
  C      -2.940430     -2.487576      2.002316
  C      -4.155864     -2.304149      1.065673
  C      -4.505369     -0.909015      0.634012
  S      -4.708091     -0.482407     -0.935274
  C      -4.690018      0.141207      1.663546
  O      -4.334741      0.027810      2.835585
  C      -1.608544     -2.080520      1.384711
  C      -1.444014     -1.884843      0.001532
  C      -0.202113     -1.532175     -0.531128
  C       0.905987     -1.369895      0.300385
  C       0.727901     -1.572450      1.673015
  F       1.792173     -1.418263      2.509648
  C      -0.494345     -1.921109      2.226713
  C      -6.750514     -4.881455      3.887394
  C      -7.029611     -3.947406      2.675373
  C      -6.762820     -2.480191      2.976202
  S      -7.572524     -1.225472      2.144498
  C      -5.774552     -2.151047      3.936847
  O      -4.850532     -2.976471      4.371669
  C      -7.861193     -5.899818      4.135319
  C      -8.164798     -6.262452      5.464573
  C      -9.182757     -7.187698      5.741197
  C      -9.920118     -7.775513      4.697406
  C      -9.610231     -7.401028      3.383713
  F     -10.318096     -7.958740      2.349574
  C      -8.606477     -6.477811      3.080968
  C      -1.674263     -4.981310      6.708017
  C      -2.438371     -5.713292      7.854128
  C      -3.834482     -5.209331      7.967307
  S      -4.898450     -5.315476      6.666534
  C      -4.212495     -4.546924      9.222394
  O      -5.316562     -4.038418      9.517314
  C      -0.146062     -5.031250      6.801648
  C       0.595012     -4.452953      5.764730
  C       1.985131     -4.419933      5.809999
  C       2.681595     -4.978356      6.886280
  C       1.937808     -5.567879      7.891064
  F       2.588179     -6.138160      8.941381
  C       0.547520     -5.605609      7.875202
  H      -3.131530     -1.807927      2.833991
  H      -5.017960     -2.642882      1.652843
  H      -4.073574     -2.953191      0.189069
  H      -5.133136      1.094213      1.281923
  H      -2.293470     -1.991235     -0.673656
  H      -0.098797     -1.376555     -1.612674
  H       1.882894     -1.090639     -0.090480
  H      -0.560945     -2.075923      3.312745
  H      -6.730465     -4.256574      4.799463
  H      -6.416347     -4.282799      1.811372
  H      -8.075691     -4.022336      2.349734
  H      -5.714412     -1.114975      4.313789
  H      -7.598634     -5.804658      6.289693
  H      -9.412202     -7.449392      6.783876
  H     -10.723221     -8.496718      4.888303
  H      -8.423337     -6.220281      2.028476
  H      -1.958660     -3.946505      6.874434
  H      -2.410970     -6.800491      7.683497
  H      -1.928940     -5.517244      8.792397
  H      -3.380062     -4.534130      9.985577
  H       0.071675     -4.054394      4.892543
  H       2.539063     -3.956714      4.996459
  H       3.769032     -4.968888      6.945597
  H       0.040484     -6.089819      8.702038
  N      -2.521247     -2.703098      5.174500
  H      -1.577808     -2.767560      5.565069
  H      -3.147596     -2.307484      5.885413
  H      -2.486694     -2.017086      4.419380
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.553213941682
  N      -2.914258     -3.859495      2.558685
  C      -2.487271     -4.810888      1.531328
  C      -2.017381     -6.082628      2.183131
  N      -3.034646     -6.494482      3.179187
  C      -4.217197     -7.100075      2.519080
  C      -5.390694     -6.899259      3.440036
  N      -5.386283     -5.493238      3.809645
  Mo     -3.656589     -4.586512      4.280730
  N      -2.113477     -5.426668      5.372610
  C      -1.524123     -6.721009      5.036949
  C      -2.482290     -7.461336      4.150504
  H      -1.339125     -7.319360      5.949051
  H      -0.532965     -6.597361      4.558565
  H      -3.319185     -7.840217      4.747016
  H      -2.012151     -8.303704      3.615996
  H      -6.319122     -7.181792      2.925610
  H      -5.327955     -7.537869      4.344043
  H      -4.408032     -6.567988      1.578059
  H      -4.013311     -8.161047      2.293873
  H      -1.664443     -4.392282      0.933008
  H      -3.312243     -5.017158      0.823694
  H      -1.075559     -5.898477      2.712076
  H      -1.858511     -6.892157      1.452299
  C      -2.965042     -2.487397      1.994366
  C      -4.158579     -2.346285      1.022580
  C      -4.507745     -0.973400      0.513273
  S      -4.694377     -0.651519     -1.096304
  C      -4.707005      0.153933      1.473208
  O      -4.336620      0.138505      2.661423
  C      -1.631047     -2.092674      1.379918
  C      -1.438370     -1.934155      0.010821
  C      -0.185703     -1.599236     -0.497197
  C       0.899130     -1.413640      0.343934
  C       0.687955     -1.573646      1.697459
  F       1.727811     -1.388322      2.541269
  C      -0.541025     -1.909343      2.227405
  C      -6.741226     -4.881562      3.951498
  C      -7.032500     -3.921478      2.787260
  C      -6.749727     -2.483152      3.125519
  S      -7.542339     -1.221704      2.369240
  C      -5.752977     -2.177637      4.054970
  O      -4.838813     -3.000624      4.437872
  C      -7.851733     -5.890608      4.169242
  C      -8.160466     -6.313734      5.461605
  C      -9.184729     -7.225999      5.686181
  C      -9.922259     -7.735886      4.629409
  C      -9.604867     -7.301146      3.356774
  F     -10.311644     -7.778931      2.309396
  C      -8.595009     -6.393796      3.104923
  C      -1.656876     -5.000370      6.696219
  C      -2.408442     -5.753003      7.839060
  C      -3.807942     -5.240676      7.956384
  S      -4.878055     -5.318429      6.650905
  C      -4.187936     -4.587283      9.189514
  O      -5.286889     -4.077421      9.451210
  C      -0.130343     -5.028879      6.806158
  C       0.633437     -4.406780      5.784572
  C       2.025946     -4.338701      5.859461
  C       2.700427     -4.903140      6.947805
  C       1.932699     -5.540256      7.934702
  F       2.560435     -6.118902      8.995760
  C       0.541225     -5.610754      7.888775
  H      -3.159104     -1.784177      2.814420
  H      -5.026439     -2.677741      1.593707
  H      -4.048361     -3.031073      0.165501
  H      -5.149249      1.070042      1.013780
  H      -2.269764     -2.058477     -0.672845
  H      -0.055976     -1.475953     -1.564871
  H       1.883261     -1.145652     -0.027437
  H      -0.636226     -2.029425      3.297248
  H      -6.710031     -4.291217      4.867593
  H      -6.440553     -4.224126      1.910489
  H      -8.083346     -3.987549      2.483579
  H      -5.678913     -1.167803      4.458963
  H      -7.596253     -5.915538      6.296329
  H      -9.419889     -7.536665      6.698221
  H     -10.730843     -8.442546      4.780088
  H      -8.408143     -6.085374      2.081933
  H      -1.955992     -3.960370      6.879339
  H      -2.375488     -6.834715      7.656339
  H      -1.890601     -5.567873      8.786323
  H      -3.361826     -4.577389      9.950304
  H       0.124715     -3.999862      4.904618
  H       2.600516     -3.841942      5.061951
  H       3.787621     -4.865902      7.030712
  H       0.013466     -6.126709      8.703048
  N      -2.529963     -2.713415      5.189772
  H      -1.580513     -2.776715      5.562581
  H      -3.146251     -2.329304      5.910819
  H      -2.516024     -2.019713      4.432357
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.555890123501
  N      -2.919446     -3.836143      2.550925
  C      -2.483707     -4.785974      1.525375
  C      -2.007355     -6.055132      2.179823
  N      -3.025380     -6.474429      3.172733
  C      -4.199678     -7.088278      2.506790
  C      -5.376400     -6.895445      3.424160
  N      -5.382706     -5.487672      3.789907
  Mo     -3.663313     -4.572210      4.270774
  N      -2.123870     -5.406988      5.376365
  C      -1.526839     -6.696243      5.043736
  C      -2.475051     -7.439123      4.149351
  H      -1.346361     -7.293598      5.955007
  H      -0.532876     -6.566511      4.574527
  H      -3.315581     -7.820905      4.739964
  H      -1.998555     -8.280034      3.619220
  H      -6.299882     -7.186010      2.905876
  H      -5.313968     -7.533100      4.327919
  H      -4.389302     -6.557582      1.565717
  H      -3.987206     -8.146956      2.282086
  H      -1.660389     -4.363331      0.930297
  H      -3.303862     -4.996918      0.812894
  H      -1.067415     -5.866187      2.711784
  H      -1.841885     -6.864349      1.448862
  C      -2.967369     -2.465556      1.996843
  C      -4.170422     -2.303785      1.041627
  C      -4.508450     -0.924628      0.587169
  S      -4.728209     -0.536699     -1.000682
  C      -4.640360      0.141718      1.603144
  O      -4.257599      0.050378      2.755723
  C      -1.631529     -2.084767      1.369709
  C      -1.468969     -1.893769     -0.005384
  C      -0.213017     -1.578744     -0.536587
  C       0.909327     -1.454385      0.290483
  C       0.730627     -1.649741      1.652635
  F       1.812950     -1.534155      2.483783
  C      -0.505508     -1.958682      2.203765
  C      -6.743107     -4.878760      3.912728
  C      -7.034794     -3.946934      2.720643
  C      -6.755980     -2.499715      3.030740
  S      -7.534770     -1.251147      2.218358
  C      -5.778336     -2.172512      3.982362
  O      -4.859985     -2.981089      4.407200
  C      -7.847206     -5.896545      4.158920
  C      -8.143806     -6.281700      5.470853
  C      -9.155845     -7.208163      5.730410
  C      -9.891576     -7.773043      4.687991
  C      -9.586069     -7.376162      3.394381
  F     -10.290464     -7.911386      2.360825
  C      -8.589551     -6.452897      3.108438
  C      -1.673686     -4.978278      6.700768
  C      -2.432307     -5.740405      7.839520
  C      -3.828795     -5.216121      7.962198
  S      -4.894132     -5.253742      6.639654
  C      -4.218064     -4.603311      9.230354
  O      -5.306396     -4.100363      9.479708
  C      -0.148896     -5.013422      6.813412
  C       0.611791     -4.433361      5.794078
  C       2.003486     -4.395144      5.868892
  C       2.678762     -4.943530      6.955469
  C       1.913858     -5.527619      7.939569
  F       2.543700     -6.084926      8.997502
  C       0.522946     -5.575198      7.894014
  H      -3.155141     -1.766310      2.820719
  H      -5.038807     -2.640657      1.626629
  H      -4.081825     -2.963779      0.167780
  H      -5.057931      1.069034      1.219229
  H      -2.327730     -1.975508     -0.677022
  H      -0.108683     -1.427798     -1.610202
  H       1.899107     -1.208595     -0.099317
  H      -0.573546     -2.112135      3.277708
  H      -6.718777     -4.263104      4.817595
  H      -6.443711     -4.272441      1.850277
  H      -8.086771     -4.019395      2.415741
  H      -5.725438     -1.151652      4.367607
  H      -7.579535     -5.842697      6.294500
  H      -9.381387     -7.488695      6.758010
  H     -10.689563     -8.494233      4.865126
  H      -8.409992     -6.178522      2.070176
  H      -1.968128     -3.935697      6.884650
  H      -2.398861     -6.819475      7.633672
  H      -1.901596     -5.576124      8.812742
  H      -3.409708     -4.623359     10.020041
  H       0.103465     -4.043853      4.914085
  H       2.574803     -3.939583      5.073170
  H       3.765461     -4.929363      7.038541
  H      -0.003680     -6.056202      8.706322
  N      -2.544833     -2.703960      5.192380
  H      -1.594925     -2.773624      5.561622
  H      -3.158196     -2.332239      5.919857
  H      -2.533494     -1.998851      4.449666
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.553655420885
  N      -2.893075     -3.863356      2.539960
  C      -2.451971     -4.829284      1.526555
  C      -1.983304     -6.089909      2.206325
  N      -3.012949     -6.493451      3.200702
  C      -4.181541     -7.113995      2.532564
  C      -5.366745     -6.906971      3.429518
  N      -5.376540     -5.493209      3.774246
  Mo     -3.652169     -4.575271      4.269848
  N      -2.116141     -5.407377      5.393614
  C      -1.528589     -6.700402      5.087539
  C      -2.472124     -7.449102      4.198768
  H      -1.358484     -7.280281      6.006876
  H      -0.532755     -6.584652      4.623115
  H      -3.321637     -7.820165      4.790520
  H      -1.992029     -8.299316      3.683080
  H      -6.280879     -7.204472      2.901490
  H      -5.317596     -7.531797      4.342535
  H      -4.360136     -6.597588      1.583723
  H      -3.968669     -8.173432      2.326829
  H      -1.620838     -4.418769      0.929038
  H      -3.269745     -5.049636      0.811602
  H      -1.044642     -5.895820      2.743039
  H      -1.813459     -6.909963      1.486630
  C      -2.958639     -2.482287      1.999081
  C      -4.188671     -2.327590      1.061278
  C      -4.590630     -0.937251      0.646047
  S      -4.887059     -0.475017     -0.933772
  C      -4.732282      0.077061      1.706910
  O      -4.263562     -0.056844      2.858987
  C      -1.621129     -2.062728      1.385748
  C      -1.455204     -1.841825      0.003766
  C      -0.206016     -1.487051     -0.524516
  C       0.910007     -1.348898      0.310525
  C       0.730789     -1.574234      1.682632
  F       1.803129     -1.445821      2.524325
  C      -0.499721     -1.924208      2.231838
  C      -6.741136     -4.875031      3.865302
  C      -7.010461     -3.965239      2.632284
  C      -6.732882     -2.497397      2.905907
  S      -7.498416     -1.253197      2.015371
  C      -5.769232     -2.152407      3.885602
  O      -4.850286     -2.964547      4.359440
  C      -7.853515     -5.887415      4.128180
  C      -8.154572     -6.224695      5.464213
  C      -9.174498     -7.141746      5.759573
  C      -9.916374     -7.748277      4.727656
  C      -9.607817     -7.400771      3.406233
  F     -10.319453     -7.978165      2.383398
  C      -8.601780     -6.485289      3.085209
  C      -1.661103     -4.974309      6.707376
  C      -2.443024     -5.698039      7.845519
  C      -3.828418     -5.159292      7.953522
  S      -4.884230     -5.205730      6.645167
  C      -4.213133     -4.526379      9.199768
  O      -5.300245     -4.016909      9.459562
  C      -0.135865     -5.041887      6.807407
  C       0.615023     -4.437848      5.778476
  C       2.005153     -4.418315      5.832762
  C       2.690553     -5.025885      6.910913
  C       1.936311     -5.642375      7.906614
  F       2.575777     -6.266881      8.956438
  C       0.546146     -5.658478      7.881541
  H      -3.161456     -1.803636      2.830676
  H      -5.044588     -2.710649      1.663509
  H      -4.101561     -2.959615      0.175721
  H      -5.240030      1.021724      1.357432
  H      -2.307415     -1.932171     -0.675203
  H      -0.102221     -1.314215     -1.604807
  H       1.893495     -1.071380     -0.078098
  H      -0.566247     -2.097207      3.316025
  H      -6.730736     -4.229447      4.764436
  H      -6.402916     -4.324574      1.774731
  H      -8.058608     -4.036064      2.308951
  H      -5.724178     -1.110567      4.246966
  H      -7.586226     -5.751721      6.280342
  H      -9.402459     -7.382457      6.807674
  H     -10.721179     -8.463398      4.933167
  H      -8.419924     -6.249155      2.027803
  H      -1.933377     -3.934852      6.875745
  H      -2.435337     -6.785607      7.665354
  H      -1.925241     -5.521985      8.800090
  H      -3.404642     -4.537763      9.974857
  H       0.099227     -4.004742      4.906649
  H       2.567760     -3.932275      5.026107
  H       3.777297     -5.033281      6.977679
  H       0.027479     -6.168415      8.700880
  N      -2.527637     -2.706518      5.180253
  H      -1.577554     -2.772530      5.552743
  H      -3.140358     -2.325300      5.906046
  H      -2.517084     -2.011005      4.436481
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.554942459894
  N      -2.901056     -3.880753      2.549733
  C      -2.464198     -4.843779      1.533031
  C      -1.997692     -6.106808      2.204297
  N      -3.023047     -6.510632      3.202524
  C      -4.201346     -7.122122      2.540217
  C      -5.380082     -6.912042      3.446606
  N      -5.380628     -5.500665      3.801909
  Mo     -3.648860     -4.593446      4.286435
  N      -2.102172     -5.434448      5.384398
  C      -1.517608     -6.729061      5.068462
  C      -2.472738     -7.473076      4.186704
  H      -1.338869     -7.313025      5.986195
  H      -0.526117     -6.615187      4.593100
  H      -3.314563     -7.849416      4.783800
  H      -1.998885     -8.319492      3.659001
  H      -6.300739     -7.200592      2.924632
  H      -5.327046     -7.543022      4.355910
  H      -4.384774     -6.599807      1.594253
  H      -3.995810     -8.182834      2.327736
  H      -1.636086     -4.432054      0.932662
  H      -3.285381     -5.061123      0.821613
  H      -1.056314     -5.917526      2.737234
  H      -1.834656     -6.924474      1.481137
  C      -2.965333     -2.499033      1.998128
  C      -4.164349     -2.374741      1.019007
  C      -4.599382     -0.993871      0.560189
  S      -4.833117     -0.591998     -1.032891
  C      -4.837127      0.077074      1.566474
  O      -4.404132      0.027820      2.738805
  C      -1.621023     -2.066702      1.418891
  C      -1.409561     -1.851550      0.053137
  C      -0.154270     -1.486115     -0.429978
  C       0.919410     -1.326040      0.431827
  C       0.692449     -1.541703      1.784419
  F       1.718472     -1.386384      2.651860
  C      -0.541065     -1.906006      2.289396
  C      -6.741640     -4.879646      3.902085
  C      -7.010373     -3.955508      2.690101
  C      -6.718417     -2.499201      2.974457
  S      -7.465313     -1.248750      2.108507
  C      -5.750332     -2.165723      3.940754
  O      -4.838679     -2.980410      4.396083
  C      -7.863476     -5.875082      4.141773
  C      -8.176155     -6.247506      5.456888
  C      -9.211551     -7.142398      5.718642
  C      -9.958784     -7.687858      4.675519
  C      -9.637859     -7.305519      3.376699
  F     -10.354733     -7.819326      2.342725
  C      -8.615279     -6.414689      3.088613
  C      -1.637675     -4.999207      6.692952
  C      -2.411905     -5.710904      7.834491
  C      -3.793540     -5.168716      7.949626
  S      -4.850179     -5.201435      6.654963
  C      -4.172138     -4.548930      9.209665
  O      -5.277764     -4.037441      9.521682
  C      -0.110935     -5.053342      6.783717
  C       0.631324     -4.495987      5.746511
  C       2.021531     -4.449202      5.788673
  C       2.716873     -4.966926      6.862590
  C       1.971599     -5.538439      7.866493
  F       2.620784     -6.064257      8.913381
  C       0.581343     -5.594717      7.853806
  H      -3.193037     -1.815385      2.818461
  H      -5.026153     -2.776911      1.579491
  H      -4.020407     -3.018969      0.145562
  H      -5.367560      1.003080      1.151785
  H      -2.228357     -1.956769     -0.647402
  H      -0.013147     -1.320065     -1.497080
  H       1.905287     -1.037624      0.079161
  H      -0.645919     -2.067351      3.360258
  H      -6.728462     -4.251978      4.804560
  H      -6.413903     -4.305186      1.825291
  H      -8.061250     -4.016701      2.379151
  H      -5.695927     -1.132340      4.312296
  H      -7.605974     -5.819533      6.281680
  H      -9.449232     -7.411279      6.749908
  H     -10.777045     -8.381442      4.855433
  H      -8.426455     -6.146134      2.047542
  H      -1.914391     -3.963785      6.855402
  H      -2.408487     -6.796816      7.662221
  H      -1.898321     -5.530939      8.769859
  H      -3.341675     -4.569529      9.963789
  H       0.106922     -4.124581      4.876531
  H       2.576914     -4.001501      4.974815
  H       3.804387     -4.940155      6.920702
  H       0.071846     -6.058651      8.679982
  N      -2.530866     -2.725617      5.184227
  H      -1.574616     -2.789983      5.541664
  H      -3.137090     -2.348364      5.919639
  H      -2.534311     -2.029960      4.439427
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.555826873754
  N      -2.937676     -3.833290      2.557334
  C      -2.503215     -4.778562      1.530440
  C      -2.023380     -6.046876      2.178046
  N      -3.034997     -6.472734      3.173492
  C      -4.212585     -7.086483      2.510742
  C      -5.386354     -6.898637      3.434541
  N      -5.394134     -5.492690      3.805024
  Mo     -3.667765     -4.577934      4.286570
  N      -2.114372     -5.411780      5.369213
  C      -1.519163     -6.702659      5.026177
  C      -2.473654     -7.442050      4.136487
  H      -1.330946     -7.304835      5.936075
  H      -0.528748     -6.572353      4.547663
  H      -3.306454     -7.831316      4.729918
  H      -1.999381     -8.275600      3.594867
  H      -6.312456     -7.189045      2.919876
  H      -5.317315     -7.541290      4.335315
  H      -4.408068     -6.551745      1.571687
  H      -3.998007     -8.145012      2.280913
  H      -1.682485     -4.353766      0.933376
  H      -3.326418     -4.989268      0.821487
  H      -1.082177     -5.858061      2.706757
  H      -1.859299     -6.852297      1.443371
  C      -2.982510     -2.467097      1.991328
  C      -4.145964     -2.318407      0.996331
  C      -4.492365     -0.951430      0.518190
  S      -4.649951     -0.618369     -1.073992
  C      -4.680122      0.162219      1.491676
  O      -4.290781      0.149478      2.649235
  C      -1.641430     -2.085926      1.384830
  C      -1.469177     -1.889292      0.010567
  C      -0.211650     -1.565831     -0.511295
  C       0.902364     -1.436262      0.323877
  C       0.712727     -1.636291      1.684623
  F       1.785603     -1.511061      2.523419
  C      -0.524557     -1.955850      2.227529
  C      -6.748689     -4.885698      3.930442
  C      -7.044221     -3.954260      2.745182
  C      -6.752103     -2.511171      3.051829
  S      -7.500185     -1.264534      2.225485
  C      -5.782444     -2.180594      4.002189
  O      -4.870661     -2.981903      4.429736
  C      -7.852026     -5.899876      4.176843
  C      -8.144557     -6.300956      5.480770
  C      -9.160684     -7.219033      5.732433
  C      -9.904338     -7.757396      4.691355
  C      -9.601349     -7.345079      3.407392
  F     -10.313503     -7.852276      2.374677
  C      -8.600737     -6.432053      3.128711
  C      -1.651390     -4.986037      6.696027
  C      -2.419253     -5.739539      7.834252
  C      -3.805638     -5.198993      7.959773
  S      -4.864316     -5.198784      6.634305
  C      -4.195834     -4.611219      9.233360
  O      -5.286412     -4.113337      9.502820
  C      -0.126392     -5.028133      6.812754
  C       0.649480     -4.412072      5.800488
  C       2.042645     -4.364228      5.886572
  C       2.704292     -4.940521      6.976035
  C       1.924041     -5.566916      7.952270
  F       2.539944     -6.155689      9.013534
  C       0.532163     -5.620993      7.895667
  H      -3.190049     -1.760516      2.805018
  H      -5.020779     -2.665890      1.534850
  H      -4.008118     -2.981441      0.127490
  H      -5.119162      1.063366      1.059809
  H      -2.323588     -1.971640     -0.668699
  H      -0.100404     -1.410076     -1.584651
  H       1.892622     -1.182264     -0.058236
  H      -0.599330     -2.110058      3.302620
  H      -6.722290     -4.272191      4.831972
  H      -6.466370     -4.283706      1.869759
  H      -8.100113     -4.020620      2.453735
  H      -5.731840     -1.162239      4.387748
  H      -7.575868     -5.880470      6.304131
  H      -9.383997     -7.511921      6.753297
  H     -10.706816     -8.469654      4.862430
  H      -8.424945     -6.143258      2.097021
  H      -1.935557     -3.939349      6.880857
  H      -2.401393     -6.818982      7.631178
  H      -1.897938     -5.581925      8.798280
  H      -3.388769     -4.648484     10.011791
  H       0.151165     -3.995717      4.919608
  H       2.626061     -3.876001      5.097605
  H       3.791328     -4.918683      7.068390
  H      -0.006975     -6.131817      8.701981
  N      -2.557609     -2.712831      5.203535
  H      -1.599514     -2.775288      5.553351
  H      -3.161952     -2.353299      5.949616
  H      -2.566972     -2.001573      4.461526
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.558442065620
  N      -2.928579     -3.837082      2.543423
  C      -2.486989     -4.790790      1.524531
  C      -2.012772     -6.055581      2.188682
  N      -3.034593     -6.472439      3.181400
  C      -4.206750     -7.089943      2.514459
  C      -5.386534     -6.889957      3.423737
  N      -5.392321     -5.480122      3.782069
  Mo     -3.675984     -4.566649      4.277346
  N      -2.121244     -5.402590      5.368702
  C      -1.532463     -6.695362      5.046742
  C      -2.480594     -7.438848      4.155837
  H      -1.359361     -7.284850      5.962297
  H      -0.536954     -6.575815      4.580311
  H      -3.319702     -7.827569      4.746518
  H      -2.000396     -8.275521      3.620921
  H      -6.307711     -7.180783      2.901436
  H      -5.330834     -7.524850      4.329444
  H      -4.391251     -6.566424      1.569480
  H      -3.994103     -8.149114      2.298880
  H      -1.660085     -4.371524      0.928885
  H      -3.305079     -5.006384      0.809441
  H      -1.073982     -5.864679      2.723942
  H      -1.843922     -6.868267      1.461621
  C      -2.979305     -2.466294      1.983317
  C      -4.154964     -2.328824      0.990009
  C      -4.549023     -0.952528      0.557035
  S      -4.798399     -0.536505     -1.031606
  C      -4.711154      0.092501      1.588567
  O      -4.221493      0.013807      2.726196
  C      -1.628534     -2.060869      1.411120
  C      -1.413633     -1.862883      0.054332
  C      -0.149485     -1.522592     -0.425602
  C       0.929077     -1.372426      0.433890
  C       0.697515     -1.569610      1.776165
  F       1.731779     -1.423753      2.639178
  C      -0.545924     -1.908351      2.276536
  C      -6.751711     -4.868487      3.875385
  C      -7.030189     -3.972626      2.645521
  C      -6.737660     -2.513375      2.910290
  S      -7.453935     -1.275368      1.991589
  C      -5.793356     -2.161303      3.893065
  O      -4.883057     -2.954354      4.381040
  C      -7.850700     -5.889221      4.162042
  C      -8.121491     -6.232593      5.497871
  C      -9.128524     -7.158338      5.810077
  C      -9.885913     -7.765865      4.796164
  C      -9.605905     -7.411682      3.477382
  F     -10.332178     -7.990369      2.471516
  C      -8.613804     -6.488755      3.139246
  C      -1.652422     -4.975337      6.685403
  C      -2.426952     -5.714303      7.826772
  C      -3.810743     -5.156273      7.944253
  S      -4.872038     -5.136777      6.615228
  C      -4.204909     -4.572514      9.215436
  O      -5.290517     -4.074533      9.469045
  C      -0.128805     -5.043671      6.784267
  C       0.624738     -4.454084      5.761687
  C       2.015417     -4.438248      5.825306
  C       2.697372     -5.029898      6.904180
  C       1.939611     -5.627587      7.890647
  F       2.576409     -6.231627      8.940120
  C       0.549255     -5.643766      7.856695
  H      -3.212477     -1.771310      2.797432
  H      -5.024884     -2.727068      1.539766
  H      -4.014075     -2.962561      0.105668
  H      -5.218336      1.005770      1.214723
  H      -2.235899     -1.962852     -0.644249
  H      -0.004162     -1.370632     -1.485466
  H       1.922785     -1.104988      0.083141
  H      -0.655161     -2.055311      3.336087
  H      -6.736653     -4.219011      4.762868
  H      -6.439990     -4.338079      1.786102
  H      -8.082551     -4.040937      2.337085
  H      -5.759095     -1.125604      4.249236
  H      -7.540907     -5.758641      6.300014
  H      -9.333539     -7.404415      6.856529
  H     -10.681498     -8.487471      5.014176
  H      -8.455085     -6.248853      2.083593
  H      -1.923625     -3.926637      6.864709
  H      -2.418718     -6.796843      7.629307
  H      -1.896452     -5.554432      8.795958
  H      -3.402894     -4.615494     10.007120
  H       0.110909     -4.032413      4.889241
  H       2.580992     -3.967819      5.028794
  H       3.783629     -5.036856      6.978746
  H       0.026152     -6.136076      8.669269
  N      -2.565636     -2.708081      5.183761
  H      -1.606102     -2.782600      5.528690
  H      -3.161369     -2.344707      5.928887
  H      -2.575805     -2.001877      4.445952
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.556026405910
  N      -2.902532     -3.886302      2.550811
  C      -2.467718     -4.855670      1.538215
  C      -1.995859     -6.113518      2.219248
  N      -3.020993     -6.513211      3.220478
  C      -4.195715     -7.128306      2.555760
  C      -5.379075     -6.912402      3.451787
  N      -5.381297     -5.498743      3.796935
  Mo     -3.643023     -4.593315      4.298149
  N      -2.092204     -5.431578      5.394719
  C      -1.515752     -6.729842      5.090408
  C      -2.471932     -7.474832      4.210086
  H      -1.343417     -7.306217      6.012005
  H      -0.522779     -6.624859      4.618240
  H      -3.317115     -7.849360      4.807869
  H      -1.996569     -8.323211      3.684636
  H      -6.294773     -7.204463      2.923945
  H      -5.332690     -7.538831      4.364064
  H      -4.373369     -6.611856      1.606511
  H      -3.988637     -8.189111      2.351512
  H      -1.640479     -4.448683      0.932739
  H      -3.290693     -5.080042      0.831553
  H      -1.054390     -5.919234      2.749450
  H      -1.831486     -6.935833      1.501457
  C      -2.977985     -2.504067      2.005366
  C      -4.195126     -2.383556      1.035113
  C      -4.665668     -1.001196      0.623100
  S      -4.941451     -0.540106     -0.958971
  C      -4.883409      0.019031      1.676252
  O      -4.413325     -0.065940      2.818160
  C      -1.631176     -2.058550      1.414892
  C      -1.455272     -1.796955      0.030742
  C      -0.203640     -1.415945     -0.482967
  C       0.908533     -1.291971      0.367416
  C       0.721152     -1.557697      1.742804
  F       1.788525     -1.445259      2.601989
  C      -0.513248     -1.931891      2.277787
  C      -6.738885     -4.871380      3.870604
  C      -6.989303     -3.968805      2.632904
  C      -6.682452     -2.506189      2.884973
  S      -7.381583     -1.265152      1.945391
  C      -5.738272     -2.155728      3.873604
  O      -4.836552     -2.963799      4.375674
  C      -7.861334     -5.863911      4.118848
  C      -8.173137     -6.219128      5.439619
  C      -9.207230     -7.112288      5.712797
  C      -9.954254     -7.674806      4.675109
  C      -9.633761     -7.310621      3.369632
  F     -10.349749     -7.842645      2.340868
  C      -8.612161     -6.420889      3.070539
  C      -1.620805     -4.995894      6.701968
  C      -2.414770     -5.691133      7.838480
  C      -3.786091     -5.117697      7.946635
  S      -4.838581     -5.103370      6.640781
  C      -4.166141     -4.516663      9.206544
  O      -5.260756     -3.996903      9.505142
  C      -0.097006     -5.069443      6.798022
  C       0.659072     -4.482965      5.767324
  C       2.050062     -4.439749      5.820355
  C       2.731219     -4.996840      6.899946
  C       1.971355     -5.600054      7.896736
  F       2.606598     -6.167281      8.948692
  C       0.580286     -5.646905      7.872612
  H      -3.208259     -1.829498      2.832222
  H      -5.051124     -2.828221      1.601550
  H      -4.049176     -2.993925      0.143044
  H      -5.434552      0.934945      1.318704
  H      -2.302619     -1.874252     -0.661467
  H      -0.094748     -1.211325     -1.565187
  H       1.893959     -0.996514     -0.009797
  H      -0.584267     -2.133468      3.367935
  H      -6.737274     -4.222899      4.762316
  H      -6.393829     -4.348640      1.776360
  H      -8.040409     -4.021817      2.318879
  H      -5.693305     -1.111081      4.223304
  H      -7.603719     -5.778598      6.260323
  H      -9.444254     -7.367282      6.748529
  H     -10.771468     -8.367759      4.864114
  H      -8.422447     -6.167961      2.025108
  H      -1.877478     -3.955396      6.861108
  H      -2.434452     -6.777339      7.667405
  H      -1.899406     -5.523192      8.782630
  H      -3.344951     -4.561839      9.973621
  H       0.145025     -4.077683      4.896132
  H       2.616500     -3.963668      5.011696
  H       3.818786     -4.975467      6.967652
  H       0.056410     -6.135484      8.693795
  N      -2.525437     -2.735917      5.188240
  H      -1.564900     -2.799940      5.526786
  H      -3.113307     -2.365249      5.936327
  H      -2.548677     -2.036995      4.449214
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.560214520176
  N      -2.934003     -3.846814      2.540129
  C      -2.492728     -4.800409      1.519083
  C      -2.012377     -6.061287      2.178945
  N      -3.029632     -6.481403      3.176579
  C      -4.204879     -7.097500      2.512210
  C      -5.380515     -6.904074      3.429236
  N      -5.391870     -5.494533      3.793108
  Mo     -3.662510     -4.579333      4.281468
  N      -2.103886     -5.414386      5.361674
  C      -1.514398     -6.706792      5.033968
  C      -2.466963     -7.449019      4.145923
  H      -1.334149     -7.299425      5.948673
  H      -0.522420     -6.585704      4.559613
  H      -3.300947     -7.841439      4.739647
  H      -1.988974     -8.282310      3.605240
  H      -6.303804     -7.198243      2.913909
  H      -5.313431     -7.542373      4.333369
  H      -4.395992     -6.568373      1.570289
  H      -3.990013     -8.155884      2.290128
  H      -1.670894     -4.378639      0.918752
  H      -3.313755     -5.021492      0.809216
  H      -1.072030     -5.866198      2.709934
  H      -1.844744     -6.873081      1.450521
  C      -2.987705     -2.470360      1.984834
  C      -4.142773     -2.350301      0.967826
  C      -4.554777     -0.984299      0.488952
  S      -4.736300     -0.644070     -1.112833
  C      -4.740075      0.130921      1.470654
  O      -4.260183      0.157991      2.626038
  C      -1.632497     -2.054230      1.422464
  C      -1.424023     -1.799734      0.054642
  C      -0.161271     -1.442171     -0.422805
  C       0.925675     -1.333128      0.446552
  C       0.703031     -1.589887      1.802309
  F       1.744815     -1.485482      2.677223
  C      -0.539990     -1.944204      2.301835
  C      -6.751746     -4.889552      3.903779
  C      -7.052874     -3.986861      2.688680
  C      -6.739993     -2.531548      2.943608
  S      -7.449247     -1.302945      2.045936
  C      -5.784714     -2.172209      3.904361
  O      -4.874534     -2.963644      4.387556
  C      -7.860000     -5.896345      4.186709
  C      -8.126836     -6.271896      5.512356
  C      -9.143588     -7.183447      5.808073
  C      -9.916073     -7.743802      4.789865
  C      -9.639501     -7.358290      3.481251
  F     -10.379414     -7.888061      2.470284
  C      -8.637444     -6.450057      3.159388
  C      -1.638763     -4.984239      6.680410
  C      -2.431132     -5.699655      7.812201
  C      -3.799637     -5.131596      7.930297
  S      -4.840165     -5.081284      6.613510
  C      -4.191992     -4.574495      9.213341
  O      -5.292350     -4.068532      9.524946
  C      -0.114697     -5.053592      6.792688
  C       0.656397     -4.470021      5.774458
  C       2.047568     -4.452025      5.845662
  C       2.713867     -5.023095      6.929188
  C       1.939787     -5.615040      7.913171
  F       2.560779     -6.198358      8.968696
  C       0.548225     -5.644261      7.871295
  H      -3.229828     -1.776760      2.795811
  H      -5.014872     -2.750780      1.490466
  H      -3.963268     -2.996454      0.096870
  H      -5.240390      1.022422      1.035167
  H      -2.253105     -1.862508     -0.651500
  H      -0.024172     -1.241920     -1.491461
  H       1.918558     -1.053712      0.098483
  H      -0.640468     -2.140970      3.376892
  H      -6.724307     -4.248030      4.791852
  H      -6.492584     -4.347764      1.810370
  H      -8.115361     -4.052200      2.417627
  H      -5.747605     -1.135300      4.263182
  H      -7.536199     -5.834376      6.318183
  H      -9.346156     -7.455029      6.846386
  H     -10.719868     -8.451678      4.995971
  H      -8.482056     -6.182465      2.111569
  H      -1.899222     -3.941688      6.847896
  H      -2.446858     -6.784481      7.622383
  H      -1.920214     -5.546950      8.759686
  H      -3.378725     -4.641497      9.979476
  H       0.154329     -4.059275      4.898408
  H       2.626445     -3.990398      5.047814
  H       3.801115     -5.022736      7.010396
  H       0.013701     -6.133810      8.683416
  N      -2.573978     -2.713872      5.193359
  H      -1.608756     -2.769916      5.529428
  H      -3.174682     -2.365428      5.954454
  H      -2.600609     -2.000133      4.463010
90
Coordinates from ORCA-job /scratch/magstr/orcajob__5668035-JTx0/orca E -7481.558472004342
  N      -2.936884     -3.835624      2.555155
  C      -2.494317     -4.781365      1.533611
  C      -2.016402     -6.047354      2.190527
  N      -3.033840     -6.470605      3.183639
  C      -4.209010     -7.087958      2.518474
  C      -5.384813     -6.894693      3.437164
  N      -5.390946     -5.486875      3.798740
  Mo     -3.672371     -4.575103      4.292935
  N      -2.108696     -5.408753      5.366551
  C      -1.518874     -6.701889      5.033960
  C      -2.473964     -7.441733      4.146719
  H      -1.337095     -7.296945      5.946952
  H      -0.525647     -6.579817      4.560847
  H      -3.308456     -7.833080      4.739420
  H      -1.998621     -8.275582      3.604355
  H      -6.309196     -7.186214      2.919526
  H      -5.321295     -7.534172      4.338993
  H      -4.399914     -6.558908      1.576970
  H      -3.993811     -8.146413      2.295645
  H      -1.671736     -4.355925      0.936970
  H      -3.314070     -4.996271      0.821136
  H      -1.077223     -5.857223      2.723716
  H      -1.848774     -6.856766      1.460474
  C      -2.989728     -2.473060      1.986920
  C      -4.149775     -2.354712      0.971240
  C      -4.581991     -0.984536      0.529240
  S      -4.818573     -0.601977     -1.059624
  C      -4.802178      0.094769      1.523375
  O      -4.333006      0.077870      2.641503
  C      -1.641257     -2.067579      1.413748
  C      -1.433200     -1.842423      0.062270
  C      -0.168499     -1.500443     -0.414806
  C       0.914292     -1.378037      0.442887
  C       0.687188     -1.603986      1.777969
  F       1.727983     -1.487168      2.638533
  C      -0.555056     -1.945232      2.275709
  C      -6.744390     -4.869923      3.891578
  C      -7.019326     -3.983497      2.660574
  C      -6.706223     -2.529591      2.907989
  S      -7.372214     -1.294058      1.948567
  C      -5.775356     -2.171771      3.894272
  O      -4.878221     -2.954146      4.398854
  C      -7.847696     -5.876384      4.172107
  C      -8.126499     -6.233709      5.493313
  C      -9.142789     -7.141251      5.784502
  C      -9.899228     -7.713554      4.765742
  C      -9.608192     -7.345958      3.463994
  F     -10.333004     -7.888205      2.453357
  C      -8.607511     -6.443712      3.146368
  C      -1.632517     -4.981952      6.684791
  C      -2.408759     -5.722768      7.825316
  C      -3.785853     -5.142736      7.957205
  S      -4.846037     -5.060786      6.620778
  C      -4.187772     -4.607848      9.252655
  O      -5.262787     -4.105556      9.495106
  C      -0.109533     -5.051709      6.790184
  C       0.655431     -4.443943      5.777523
  C       2.047326     -4.417999      5.852441
  C       2.717076     -5.010235      6.931985
  C       1.947146     -5.627163      7.908145
  F       2.572589     -6.225794      8.958549
  C       0.556318     -5.658965      7.862330
  H      -3.232134     -1.767589      2.792068
  H      -5.019588     -2.775437      1.489011
  H      -3.972548     -2.983280      0.086891
  H      -5.350114      0.984248      1.127448
  H      -2.261411     -1.920972     -0.634626
  H      -0.027012     -1.326021     -1.470127
  H       1.908919     -1.110414      0.094958
  H      -0.658360     -2.120049      3.329528
  H      -6.731079     -4.219184      4.772955
  H      -6.446071     -4.366362      1.798281
  H      -8.075934     -4.039386      2.366988
  H      -5.741305     -1.134236      4.234109
  H      -7.548653     -5.785030      6.299635
  H      -9.356454     -7.398890      6.818358
  H     -10.702660     -8.417952      4.967171
  H      -8.441312     -6.190916      2.102900
  H      -1.894909     -3.926498      6.866598
  H      -2.406487     -6.797495      7.607514
  H      -1.870495     -5.586402      8.805085
  H      -3.401785     -4.692378     10.056487
  H       0.151102     -4.011148      4.905256
  H       2.622582     -3.933002      5.064124
  H       3.803326     -5.004063      7.016577
  H       0.024026     -6.161098      8.667486
  N      -2.575826     -2.725512      5.195826
  H      -1.608409     -2.795825      5.517815
  H      -3.158512     -2.384314      5.960760
  H      -2.609319     -2.002023      4.467862
