70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.394301125675
  N      -3.251585     -4.029820      1.616689
  C      -2.834700     -4.900844      0.518348
  C      -2.547142     -6.257972      1.128703
  N      -3.617405     -6.527087      2.105550
  C      -4.832727     -6.947976      1.386103
  C      -5.991826     -6.805079      2.352027
  N      -5.794661     -5.538294      3.055739
  Mo     -4.060122     -4.591878      3.349837
  N      -2.788981     -5.715880      4.395984
  C      -2.221542     -7.004577      4.001831
  C      -3.187695     -7.612779      3.004839
  H      -2.107455     -7.657673      4.874238
  H      -1.229441     -6.872344      3.551215
  H      -4.050807     -8.011829      3.542870
  H      -2.719967     -8.422456      2.433834
  H      -6.944039     -6.800828      1.809930
  H      -6.012903     -7.643447      3.060278
  H      -5.001212     -6.292707      0.528299
  H      -4.730832     -7.979173      1.030136
  H      -1.938529     -4.502266      0.029771
  H      -3.624415     -4.975446     -0.240314
  H      -1.581180     -6.221890      1.637696
  H      -2.516989     -7.043685      0.365665
  C      -3.188765     -2.687657      1.269725
  C      -3.453826     -2.268868     -0.046732
  C      -3.430674     -0.942657     -0.414405
  C      -3.103184      0.015112      0.537247
  F      -3.099068      1.312557      0.187959
  C      -2.801872     -0.335070      1.831141
  C      -2.830580     -1.679968      2.218780
  C      -2.451739     -2.096358      3.546971
  O      -2.839856     -3.245234      3.958868
  C      -1.595609     -1.355781      4.414296
  F      -1.470563     -1.956781      5.629429
  S      -0.721881      0.012789      4.161017
  C      -6.949779     -5.106684      3.689641
  C      -7.874704     -6.028186      4.214695
  C      -9.010546     -5.630086      4.882103
  C      -9.273336     -4.272365      5.016860
  F     -10.369341     -3.879277      5.687299
  C      -8.427380     -3.324681      4.494008
  C      -7.266203     -3.717740      3.818034
  C      -6.394864     -2.758943      3.184959
  O      -5.194979     -3.113989      2.914630
  C      -6.797685     -1.461261      2.750129
  F      -5.749311     -0.753277      2.247899
  S      -8.277409     -0.749020      2.701270
  C      -2.211891     -5.226000      5.559274
  C      -0.855946     -5.462556      5.847937
  C      -0.247260     -4.959701      6.975602
  C      -1.003584     -4.222457      7.878077
  F      -0.408800     -3.711872      8.969361
  C      -2.341348     -3.988335      7.668650
  C      -2.968205     -4.486419      6.520737
  C      -4.384371     -4.325528      6.294913
  O      -4.827101     -4.450730      5.100095
  C      -5.350723     -4.124297      7.324079
  F      -6.599589     -3.947944      6.811800
  S      -5.205237     -4.138753      8.960898
  H      -3.748818     -2.984389     -0.795781
  H      -3.681266     -0.637721     -1.418046
  H      -2.571855      0.436126      2.546016
  H      -7.678392     -7.085842      4.162254
  H      -9.683107     -6.352061      5.317386
  H      -8.653192     -2.281351      4.632941
  H      -0.236434     -5.996790      5.147226
  H       0.805068     -5.111731      7.156022
  H      -2.891362     -3.396902      8.380359
  N      -4.667369     -6.304783      4.460741
  H      -4.957878     -7.124244      4.992201
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.440344609001
  N      -3.256909     -4.033477      1.617537
  C      -2.843052     -4.906359      0.517644
  C      -2.546689     -6.261879      1.117726
  N      -3.611581     -6.548015      2.099653
  C      -4.840295     -6.959719      1.376422
  C      -6.028156     -6.830944      2.317986
  N      -5.862427     -5.559227      3.048569
  Mo     -4.069171     -4.608085      3.374923
  N      -2.745350     -5.740598      4.435120
  C      -2.182532     -7.032524      3.995761
  C      -3.150341     -7.643392      2.987407
  H      -2.047169     -7.703238      4.854165
  H      -1.196258     -6.880738      3.530277
  H      -3.998907     -8.068406      3.521008
  H      -2.672995     -8.437476      2.392621
  H      -6.966773     -6.821485      1.747631
  H      -6.066594     -7.683488      3.007303
  H      -4.998073     -6.287863      0.526561
  H      -4.731417     -7.988262      1.003882
  H      -1.947533     -4.503628      0.026352
  H      -3.636611     -4.981724     -0.242445
  H      -1.577777     -6.226337      1.625886
  H      -2.515846     -7.045172      0.346827
  C      -3.189082     -2.682688      1.271948
  C      -3.456506     -2.266374     -0.047869
  C      -3.428419     -0.934833     -0.420795
  C      -3.095732      0.022014      0.532820
  F      -3.087526      1.324534      0.181150
  C      -2.792801     -0.328101      1.831428
  C      -2.823394     -1.674800      2.225767
  C      -2.443587     -2.088906      3.566160
  O      -2.838956     -3.250168      3.988598
  C      -1.582319     -1.351055      4.442476
  F      -1.468796     -1.964199      5.658073
  S      -0.690098      0.011265      4.201394
  C      -7.036339     -5.121121      3.660173
  C      -7.979972     -6.048165      4.153476
  C      -9.133527     -5.651478      4.800782
  C      -9.390402     -4.289695      4.948738
  F     -10.504803     -3.899179      5.603393
  C      -8.525752     -3.337563      4.459056
  C      -7.346659     -3.726367      3.799390
  C      -6.451077     -2.762697      3.199008
  O      -5.233730     -3.125243      2.939178
  C      -6.830881     -1.447807      2.765196
  F      -5.755477     -0.752802      2.291834
  S      -8.298689     -0.710832      2.681013
  C      -2.158360     -5.233381      5.599167
  C      -0.797741     -5.478831      5.875480
  C      -0.167808     -4.965641      6.993451
  C      -0.909150     -4.205342      7.892601
  F      -0.293134     -3.681655      8.973554
  C      -2.249607     -3.956289      7.694303
  C      -2.905810     -4.463541      6.560514
  C      -4.334642     -4.267803      6.359846
  O      -4.823553     -4.411406      5.169668
  C      -5.285460     -4.030057      7.408014
  F      -6.538919     -3.839263      6.904380
  S      -5.122160     -4.019760      9.042921
  H      -3.755897     -2.989869     -0.797541
  H      -3.680305     -0.628269     -1.431289
  H      -2.557777      0.447792      2.548439
  H      -7.783768     -7.112458      4.089742
  H      -9.824693     -6.380276      5.212860
  H      -8.750048     -2.289416      4.609177
  H      -0.190406     -6.033890      5.169473
  H       0.891840     -5.127342      7.165501
  H      -2.784094     -3.341829      8.407003
  N      -4.666022     -6.316840      4.483857
  H      -4.963473     -7.129974      5.035510
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.470563613769
  N      -3.254126     -4.032788      1.608512
  C      -2.842831     -4.908710      0.510898
  C      -2.543336     -6.261734      1.105639
  N      -3.604987     -6.561843      2.091256
  C      -4.842034     -6.967980      1.367749
  C      -6.052437     -6.856627      2.287282
  N      -5.928705     -5.584643      3.036654
  Mo     -4.076517     -4.622356      3.390830
  N      -2.704483     -5.769012      4.475058
  C      -2.154893     -7.056946      3.995463
  C      -3.123489     -7.659916      2.975030
  H      -2.009494     -7.744658      4.840155
  H      -1.171874     -6.892340      3.522071
  H      -3.968116     -8.101148      3.502841
  H      -2.639534     -8.440642      2.363659
  H      -6.977552     -6.848010      1.691866
  H      -6.099406     -7.720956      2.962087
  H      -4.990193     -6.284482      0.523958
  H      -4.723574     -7.994052      0.984920
  H      -1.946905     -4.504310      0.018246
  H      -3.637197     -4.985204     -0.251725
  H      -1.574240     -6.227302      1.616161
  H      -2.510607     -7.044139      0.330203
  C      -3.184622     -2.676126      1.268266
  C      -3.452544     -2.261416     -0.053218
  C      -3.422566     -0.925175     -0.428342
  C      -3.089386      0.027907      0.529810
  F      -3.078559      1.335609      0.179795
  C      -2.787605     -0.323553      1.831352
  C      -2.818992     -1.671310      2.227261
  C      -2.440564     -2.077202      3.574527
  O      -2.836135     -3.248294      4.013102
  C      -1.581279     -1.327988      4.447364
  F      -1.468787     -1.933966      5.671116
  S      -0.692751      0.036544      4.194554
  C      -7.106853     -5.141992      3.634600
  C      -8.060041     -6.073850      4.107202
  C      -9.221996     -5.678412      4.746705
  C      -9.469619     -4.313384      4.908138
  F     -10.593788     -3.924444      5.558081
  C      -8.594595     -3.357977      4.440652
  C      -7.406911     -3.742712      3.785166
  C      -6.500870     -2.771396      3.209886
  O      -5.270941     -3.130544      2.953664
  C      -6.869541     -1.443214      2.788420
  F      -5.778557     -0.749642      2.339083
  S      -8.331601     -0.696111      2.694545
  C      -2.119281     -5.251632      5.637878
  C      -0.761312     -5.519070      5.911380
  C      -0.114828     -5.002965      7.023583
  C      -0.841980     -4.215035      7.911913
  F      -0.210692     -3.684901      8.987514
  C      -2.178981     -3.939418      7.713571
  C      -2.857807     -4.447589      6.589827
  C      -4.288309     -4.201714      6.407656
  O      -4.824647     -4.357716      5.234567
  C      -5.226118     -3.915113      7.467383
  F      -6.476801     -3.696747      6.960773
  S      -5.051878     -3.874991      9.097965
  H      -3.751432     -2.990789     -0.802539
  H      -3.673329     -0.616559     -1.442476
  H      -2.550326      0.453474      2.552241
  H      -7.862375     -7.141071      4.030059
  H      -9.924890     -6.410472      5.143026
  H      -8.815598     -2.306855      4.601599
  H      -0.169905     -6.098898      5.205936
  H       0.945649     -5.183629      7.195480
  H      -2.697582     -3.299736      8.421049
  N      -4.664962     -6.313155      4.470374
  H      -4.974954     -7.110611      5.038530
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.490456970318
  N      -3.251500     -4.028714      1.601740
  C      -2.843418     -4.906389      0.507427
  C      -2.540123     -6.257006      1.098577
  N      -3.598294     -6.570676      2.085881
  C      -4.839294     -6.973354      1.363407
  C      -6.066527     -6.879670      2.264118
  N      -5.984703     -5.612224      3.028117
  Mo     -4.085403     -4.631891      3.405714
  N      -2.674941     -5.793444      4.511981
  C      -2.136701     -7.072116      3.998151
  C      -3.099486     -7.666878      2.965424
  H      -1.984305     -7.777118      4.828465
  H      -1.155349     -6.894588      3.522650
  H      -3.941507     -8.124539      3.483563
  H      -2.605502     -8.432958      2.342028
  H      -6.977899     -6.873002      1.645529
  H      -6.120750     -7.754209      2.925505
  H      -4.978296     -6.280799      0.524812
  H      -4.713112     -7.996325      0.971375
  H      -1.947796     -4.500476      0.013322
  H      -3.636967     -4.985066     -0.258015
  H      -1.572138     -6.222547      1.612607
  H      -2.503483     -7.038546      0.320460
  C      -3.181530     -2.670019      1.267652
  C      -3.450368     -2.258411     -0.055088
  C      -3.421111     -0.920721     -0.433537
  C      -3.090755      0.030112      0.527135
  F      -3.080949      1.340978      0.177803
  C      -2.789831     -0.319603      1.830167
  C      -2.817766     -1.667715      2.228792
  C      -2.440570     -2.067157      3.578997
  O      -2.835249     -3.241122      4.031991
  C      -1.582288     -1.316834      4.452737
  F      -1.475926     -1.924568      5.679339
  S      -0.684962      0.043355      4.202077
  C      -7.164077     -5.167888      3.611866
  C      -8.124858     -6.102928      4.065940
  C      -9.293291     -5.708906      4.695865
  C      -9.531206     -4.342128      4.867839
  F     -10.662377     -3.953990      5.511846
  C      -8.647931     -3.384983      4.420562
  C      -7.453604     -3.765501      3.769661
  C      -6.541083     -2.784875      3.219715
  O      -5.303669     -3.132065      2.965972
  C      -6.903322     -1.446705      2.814535
  F      -5.802334     -0.750581      2.389122
  S      -8.362202     -0.696604      2.713188
  C      -2.094449     -5.271237      5.669857
  C      -0.742196     -5.567044      5.945102
  C      -0.079786     -5.051293      7.050212
  C      -0.789006     -4.231922      7.924236
  F      -0.143529     -3.698274      8.993415
  C      -2.118248     -3.924703      7.721978
  C      -2.817604     -4.431400      6.608013
  C      -4.240807     -4.132225      6.441191
  O      -4.822903     -4.293524      5.294153
  C      -5.157205     -3.795327      7.518686
  F      -6.405257     -3.542344      7.020727
  S      -4.958962     -3.731236      9.141846
  H      -3.746748     -2.993447     -0.801905
  H      -3.670776     -0.612816     -1.449747
  H      -2.553419      0.458729      2.551665
  H      -7.924730     -7.170567      3.977048
  H     -10.006222     -6.441493      5.077208
  H      -8.865939     -2.333035      4.590079
  H      -0.170156     -6.173640      5.244185
  H       0.977587     -5.255768      7.224009
  H      -2.618330     -3.258632      8.420536
  N      -4.673716     -6.282475      4.438446
  H      -5.006816     -7.048567      5.029878
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.504503350425
  N      -3.249179     -4.022464      1.594270
  C      -2.845344     -4.901545      0.502937
  C      -2.536603     -6.250156      1.092011
  N      -3.590870     -6.575315      2.080142
  C      -4.832693     -6.977449      1.360820
  C      -6.070171     -6.899570      2.248863
  N      -6.026285     -5.639814      3.021794
  Mo     -4.094124     -4.636474      3.417030
  N      -2.656345     -5.809640      4.543885
  C      -2.126687     -7.076228      4.003921
  C      -3.080536     -7.664232      2.960086
  H      -1.971051     -7.797100      4.821058
  H      -1.144769     -6.888753      3.531459
  H      -3.922997     -8.135511      3.467218
  H      -2.574904     -8.419013      2.332557
  H      -6.969489     -6.896833      1.611822
  H      -6.129576     -7.781993      2.900881
  H      -4.965451     -6.279760      0.525246
  H      -4.701987     -7.997909      0.961646
  H      -1.951002     -4.494643      0.005895
  H      -3.637632     -4.983777     -0.264818
  H      -1.570058     -6.213748      1.609344
  H      -2.494350     -7.031404      0.312781
  C      -3.179734     -2.664004      1.264812
  C      -3.450443     -2.252845     -0.058395
  C      -3.421098     -0.914930     -0.438438
  C      -3.091732      0.033545      0.524193
  F      -3.081442      1.346330      0.176491
  C      -2.790923     -0.315854      1.827013
  C      -2.817283     -1.664385      2.225743
  C      -2.440151     -2.059288      3.574839
  O      -2.833622     -3.230601      4.041337
  C      -1.580163     -1.304078      4.442424
  F      -1.472388     -1.903021      5.674936
  S      -0.681505      0.053385      4.181328
  C      -7.207527     -5.196695      3.594507
  C      -8.172642     -6.134374      4.035072
  C      -9.345841     -5.742670      4.656666
  C      -9.574992     -4.375247      4.837079
  F     -10.709908     -3.987419      5.476365
  C      -8.685965     -3.416901      4.405236
  C      -7.487764     -3.792923      3.756428
  C      -6.572097     -2.802049      3.228199
  O      -5.329866     -3.131608      2.975000
  C      -6.934977     -1.456475      2.842671
  F      -5.830550     -0.751827      2.439603
  S      -8.394258     -0.709201      2.738872
  C      -2.081866     -5.290013      5.697597
  C      -0.737612     -5.620498      5.981722
  C      -0.062455     -5.111818      7.082109
  C      -0.751503     -4.260552      7.941359
  F      -0.093967     -3.729630      9.006230
  C      -2.069035     -3.917309      7.730371
  C      -2.786012     -4.417091      6.622319
  C      -4.196411     -4.065147      6.463547
  O      -4.816263     -4.223147      5.342757
  C      -5.091245     -3.682112      7.558645
  F      -6.332296     -3.389752      7.068031
  S      -4.875905     -3.606872      9.175949
  H      -3.745053     -2.991100     -0.803082
  H      -3.669792     -0.607263     -1.455305
  H      -2.552779      0.462169      2.549047
  H      -7.968916     -7.201080      3.935932
  H     -10.066474     -6.474580      5.025502
  H      -8.902031     -2.365227      4.581229
  H      -0.185096     -6.252986      5.288083
  H       0.988527     -5.344796      7.261024
  H      -2.549010     -3.226269      8.418658
  N      -4.692708     -6.241133      4.385696
  H      -5.061093     -6.960964      5.007586
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.515504802484
  N      -3.246691     -4.015253      1.586325
  C      -2.847772     -4.894698      0.496599
  C      -2.532570     -6.242246      1.084042
  N      -3.583146     -6.577070      2.071578
  C      -4.823348     -6.980817      1.356050
  C      -6.065633     -6.917282      2.237532
  N      -6.052180     -5.666804      3.016524
  Mo     -4.103424     -4.636522      3.424392
  N      -2.648333     -5.816159      4.569197
  C      -2.123480     -7.070199      4.009857
  C      -3.066373     -7.655159      2.956223
  H      -1.966617     -7.805011      4.815382
  H      -1.139470     -6.875667      3.543153
  H      -3.910754     -8.137866      3.451899
  H      -2.547341     -8.402485      2.331488
  H      -6.955747     -6.918826      1.587306
  H      -6.128515     -7.805821      2.882543
  H      -4.953347     -6.280664      0.522115
  H      -4.691201     -7.999209      0.950686
  H      -1.955239     -4.487162     -0.004146
  H      -3.638677     -4.980368     -0.272981
  H      -1.567642     -6.202402      1.604606
  H      -2.483037     -7.023052      0.304270
  C      -3.177617     -2.658065      1.260421
  C      -3.451420     -2.245544     -0.062611
  C      -3.422770     -0.908152     -0.442762
  C      -3.094317      0.038564      0.521434
  F      -3.085198      1.352343      0.175914
  C      -2.791890     -0.311323      1.823167
  C      -2.815036     -1.660610      2.220666
  C      -2.435990     -2.056170      3.567531
  O      -2.831477     -3.220419      4.042747
  C      -1.568778     -1.304119      4.431417
  F      -1.460687     -1.901217      5.665504
  S      -0.657643      0.044018      4.165969
  C      -7.237216     -5.226602      3.583281
  C      -8.201582     -6.167341      4.016920
  C      -9.378757     -5.779533      4.632342
  C      -9.602324     -4.412342      4.817775
  F     -10.738408     -4.024880      5.454114
  C      -8.710834     -3.452213      4.394791
  C      -7.511107     -3.822971      3.745400
  C      -6.595203     -2.820887      3.233227
  O      -5.349405     -3.130114      2.979623
  C      -6.964468     -1.470866      2.867598
  F      -5.861451     -0.754048      2.483344
  S      -8.427122     -0.730239      2.762653
  C      -2.079158     -5.303866      5.719191
  C      -0.744122     -5.670157      6.017917
  C      -0.060067     -5.170852      7.115232
  C      -0.728145     -4.288169      7.959828
  F      -0.060590     -3.762716      9.021576
  C      -2.031740     -3.909472      7.736771
  C      -2.762599     -4.401270      6.631995
  C      -4.157593     -4.002470      6.476212
  O      -4.806505     -4.151229      5.378516
  C      -5.029757     -3.577540      7.588796
  F      -6.260952     -3.242436      7.106390
  S      -4.800460     -3.500797      9.201867
  H      -3.744924     -2.985367     -0.805801
  H      -3.671543     -0.600397     -1.459297
  H      -2.552174      0.465837      2.545034
  H      -7.992474     -7.232294      3.909810
  H     -10.103880     -6.510841      4.992348
  H      -8.927331     -2.401480      4.574400
  H      -0.209181     -6.326645      5.333938
  H       0.982475     -5.433107      7.301628
  H      -2.492323     -3.195558      8.413984
  N      -4.736561     -6.198403      4.321926
  H      -5.157126     -6.850934      4.980470
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.527278400763
  N      -3.243989     -4.005932      1.576143
  C      -2.850865     -4.885969      0.487411
  C      -2.530746     -6.233208      1.075142
  N      -3.578320     -6.576170      2.061060
  C      -4.814641     -6.984172      1.349064
  C      -6.056493     -6.935135      2.230423
  N      -6.063916     -5.693987      3.014660
  Mo     -4.114226     -4.632591      3.427358
  N      -2.648319     -5.813214      4.586960
  C      -2.125721     -7.056065      4.014237
  C      -3.057778     -7.641871      2.953193
  H      -1.968577     -7.802015      4.810503
  H      -1.139111     -6.857354      3.553385
  H      -3.903768     -8.133890      3.439499
  H      -2.525332     -8.384949      2.335419
  H      -6.941731     -6.940762      1.573563
  H      -6.119316     -7.828174      2.870290
  H      -4.945557     -6.283243      0.516060
  H      -4.682342     -8.000828      0.938354
  H      -1.959155     -4.479596     -0.016585
  H      -3.639913     -4.974450     -0.284404
  H      -1.567539     -6.189242      1.598854
  H      -2.473604     -7.014163      0.295793
  C      -3.172200     -2.651164      1.252880
  C      -3.445789     -2.234105     -0.069745
  C      -3.413564     -0.897048     -0.447667
  C      -3.084130      0.047504      0.518409
  F      -3.071727      1.362010      0.175541
  C      -2.782650     -0.305390      1.818558
  C      -2.808041     -1.655992      2.212387
  C      -2.429216     -2.056195      3.555608
  O      -2.829984     -3.209777      4.035462
  C      -1.551218     -1.308247      4.415342
  F      -1.442786     -1.900152      5.651240
  S      -0.629641      0.029763      4.141944
  C      -7.254690     -5.257026      3.582494
  C      -8.212355     -6.201523      4.016621
  C      -9.392196     -5.819327      4.630272
  C      -9.613866     -4.453121      4.816679
  F     -10.748436     -4.066247      5.453283
  C      -8.723971     -3.490233      4.394286
  C      -7.525262     -3.855034      3.740914
  C      -6.613111     -2.840617      3.236211
  O      -5.364945     -3.128381      2.979607
  C      -6.994960     -1.490114      2.887257
  F      -5.898391     -0.758508      2.513831
  S      -8.464164     -0.760417      2.784054
  C      -2.083651     -5.312282      5.733379
  C      -0.757366     -5.710567      6.049027
  C      -0.069479     -5.223014      7.146234
  C      -0.719187     -4.314820      7.979857
  F      -0.044398     -3.797905      9.041050
  C      -2.008530     -3.905184      7.744079
  C      -2.748708     -4.387205      6.638758
  C      -4.127767     -3.949169      6.481411
  O      -4.796912     -4.085272      5.401931
  C      -4.981867     -3.489203      7.607611
  F      -6.200466     -3.114646      7.128683
  S      -4.748308     -3.417277      9.218695
  H      -3.739452     -2.972850     -0.813278
  H      -3.660434     -0.587515     -1.463643
  H      -2.539552      0.469308      2.541278
  H      -7.996004     -7.264347      3.904377
  H     -10.117657     -6.550872      4.987131
  H      -8.943344     -2.440669      4.574499
  H      -0.235805     -6.385426      5.374036
  H       0.964176     -5.511553      7.341011
  H      -2.452573     -3.173609      8.412126
  N      -4.808743     -6.163677      4.252411
  H      -5.293685     -6.729559      4.945321
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.537018205265
  N      -3.241089     -3.996783      1.566331
  C      -2.853754     -4.877468      0.478580
  C      -2.529298     -6.224463      1.066285
  N      -3.573982     -6.575529      2.050656
  C      -4.806528     -6.987713      1.342536
  C      -6.047574     -6.953023      2.224060
  N      -6.075503     -5.721415      3.013062
  Mo     -4.124920     -4.629110      3.430551
  N      -2.648611     -5.810877      4.604953
  C      -2.128446     -7.042394      4.018683
  C      -3.049826     -7.628846      2.950149
  H      -1.970854     -7.799556      4.805320
  H      -1.139317     -6.839488      3.563645
  H      -3.897255     -8.130197      3.427022
  H      -2.504147     -8.367521      2.339404
  H      -6.927969     -6.962715      1.560740
  H      -6.110227     -7.850437      2.858907
  H      -4.938439     -6.286068      0.510430
  H      -4.674355     -8.002664      0.926548
  H      -1.962840     -4.472278     -0.028615
  H      -3.640914     -4.968683     -0.295491
  H      -1.567859     -6.176646      1.593200
  H      -2.464692     -7.005457      0.287312
  C      -3.166931     -2.644500      1.245514
  C      -3.440745     -2.222851     -0.076550
  C      -3.405077     -0.886091     -0.452159
  C      -3.074468      0.056161      0.515814
  F      -3.058795      1.371419      0.175757
  C      -2.773638     -0.299885      1.814302
  C      -2.801143     -1.651807      2.204297
  C      -2.422386     -2.056830      3.543871
  O      -2.828245     -3.199793      4.028358
  C      -1.533577     -1.313159      4.399313
  F      -1.424453     -1.899987      5.636953
  S      -0.601719      0.014654      4.117893
  C      -7.271821     -5.287586      3.582034
  C      -8.222918     -6.235635      4.016738
  C      -9.405267     -5.858851      4.628679
  C      -9.624747     -4.493583      4.816072
  F     -10.757655     -4.107085      5.453060
  C      -8.736325     -3.528113      4.394177
  C      -7.538791     -3.887170      3.736722
  C      -6.630368     -2.860589      3.239601
  O      -5.380176     -3.126864      2.980122
  C      -7.024650     -1.509785      2.907733
  F      -5.934613     -0.763685      2.545345
  S      -8.500185     -0.790749      2.806588
  C      -2.088835     -5.320663      5.747556
  C      -0.772271     -5.750175      6.080757
  C      -0.081248     -5.273692      7.177867
  C      -0.712215     -4.340312      7.999849
  F      -0.030735     -3.831469      9.060481
  C      -1.986519     -3.900718      7.750798
  C      -2.735462     -4.373330      6.644882
  C      -4.097732     -3.897088      6.485286
  O      -4.786042     -4.019536      5.423983
  C      -4.932961     -3.403036      7.624739
  F      -6.137533     -2.989805      7.148682
  S      -4.696047     -3.336049      9.233927
  H      -3.734635     -2.960499     -0.820411
  H      -3.650199     -0.574701     -1.467501
  H      -2.526961      0.472250      2.537891
  H      -7.999514     -7.296289      3.899370
  H     -10.131168     -6.590478      4.982454
  H      -8.958363     -2.479686      4.574992
  H      -0.264344     -6.443166      5.415224
  H       0.942802     -5.587836      7.381520
  H      -2.413785     -3.151853      8.409224
  N      -4.876312     -6.126047      4.181831
  H      -5.420799     -6.597764      4.899927
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.543357694781
  N      -3.229974     -3.992794      1.561509
  C      -2.851609     -4.873699      0.474011
  C      -2.517049     -6.217058      1.062970
  N      -3.559190     -6.573985      2.045243
  C      -4.787654     -6.986571      1.338481
  C      -6.029955     -6.956725      2.215393
  N      -6.071817     -5.733306      3.006267
  Mo     -4.123501     -4.621146      3.436081
  N      -2.651337     -5.808205      4.626890
  C      -2.123874     -7.023654      4.026362
  C      -3.033188     -7.614085      2.951982
  H      -1.961860     -7.791672      4.802092
  H      -1.133150     -6.810648      3.578973
  H      -3.882303     -8.126068      3.417756
  H      -2.472068     -8.347497      2.350167
  H      -6.902791     -6.966476      1.542582
  H      -6.101339     -7.856313      2.847613
  H      -4.914823     -6.285757      0.505175
  H      -4.659430     -8.000627      0.918885
  H      -1.966418     -4.467845     -0.042951
  H      -3.641385     -4.971307     -0.296818
  H      -1.558063     -6.161035      1.593521
  H      -2.442608     -6.999481      0.286552
  C      -3.174887     -2.641743      1.234791
  C      -3.478957     -2.221543     -0.080982
  C      -3.457989     -0.885267     -0.458100
  C      -3.122509      0.058570      0.505266
  F      -3.120075      1.373624      0.166465
  C      -2.799027     -0.296039      1.799043
  C      -2.806703     -1.647809      2.186203
  C      -2.410251     -2.053868      3.521326
  O      -2.813924     -3.188273      4.015189
  C      -1.508914     -1.309106      4.361060
  F      -1.384066     -1.888405      5.601175
  S      -0.569345      0.008576      4.056916
  C      -7.275285     -5.301844      3.569830
  C      -8.221563     -6.253366      4.001512
  C      -9.408669     -5.881675      4.606458
  C      -9.626008     -4.517544      4.798047
  F     -10.758853     -4.132279      5.432602
  C      -8.737263     -3.549797      4.381360
  C      -7.540762     -3.903864      3.720529
  C      -6.631357     -2.869610      3.238406
  O      -5.378054     -3.118851      2.986644
  C      -7.028958     -1.514286      2.934403
  F      -5.939264     -0.754911      2.602533
  S      -8.506575     -0.798078      2.831422
  C      -2.096295     -5.333736      5.769504
  C      -0.801346     -5.813694      6.131801
  C      -0.108788     -5.355205      7.232509
  C      -0.712309     -4.386965      8.036095
  F      -0.025190     -3.893192      9.099158
  C      -1.963582     -3.903213      7.765005
  C      -2.718551     -4.360434      6.655238
  C      -4.062141     -3.848049      6.489262
  O      -4.761691     -3.954406      5.439907
  C      -4.886216     -3.334767      7.639362
  F      -6.072257     -2.879776      7.161810
  S      -4.660071     -3.294249      9.249454
  H      -3.774386     -2.962593     -0.819778
  H      -3.716185     -0.576519     -1.470080
  H      -2.543150      0.476444      2.518089
  H      -7.992996     -7.311569      3.877320
  H     -10.137311     -6.613367      4.951232
  H      -8.961996     -2.502806      4.562891
  H      -0.313216     -6.533476      5.482016
  H       0.898536     -5.707384      7.452597
  H      -2.369075     -3.132549      8.410102
  N      -4.924971     -6.095026      4.146381
  H      -5.510137     -6.473760      4.887124
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.548192276703
  N      -3.217948     -3.992449      1.561313
  C      -2.846834     -4.872067      0.473413
  C      -2.500623     -6.210766      1.064398
  N      -3.542894     -6.573258      2.042438
  C      -4.767121     -6.982853      1.333400
  C      -6.012373     -6.952907      2.202217
  N      -6.061468     -5.737241      2.996987
  Mo     -4.117185     -4.613320      3.443274
  N      -2.657435     -5.807973      4.649194
  C      -2.120664     -7.007887      4.034856
  C      -3.020103     -7.602167      2.957190
  H      -1.953350     -7.786570      4.799156
  H      -1.129040     -6.784102      3.594819
  H      -3.872169     -8.120774      3.412827
  H      -2.445675     -8.333687      2.366379
  H      -6.876584     -6.958005      1.518574
  H      -6.097475     -7.854396      2.830870
  H      -4.886868     -6.282710      0.498769
  H      -4.644353     -7.996010      0.909859
  H      -1.969098     -4.463669     -0.054556
  H      -3.640075     -4.977426     -0.292918
  H      -1.545557     -6.144291      1.600727
  H      -2.413344     -6.994860      0.291329
  C      -3.192447     -2.641276      1.227243
  C      -3.537973     -2.224020     -0.078170
  C      -3.536521     -0.887571     -0.456269
  C      -3.188546      0.057895      0.499490
  F      -3.202443      1.372616      0.162645
  C      -2.830846     -0.295144      1.785705
  C      -2.815745     -1.646102      2.168891
  C      -2.394059     -2.054096      3.498289
  O      -2.794069     -3.181689      4.001002
  C      -1.476532     -1.310704      4.317856
  F      -1.338502     -1.877893      5.563286
  S      -0.535328      0.000756      3.988735
  C      -7.274142     -5.307608      3.549831
  C      -8.217257     -6.263509      3.974290
  C      -9.410549     -5.897767      4.570040
  C      -9.628051     -4.535156      4.768041
  F     -10.763153     -4.153138      5.398020
  C      -8.738250     -3.564321      4.360905
  C      -7.540200     -3.912530      3.700129
  C      -6.626132     -2.873004      3.239621
  O      -5.369519     -3.111062      3.000023
  C      -7.021426     -1.511675      2.965071
  F      -5.928719     -0.743133      2.669078
  S      -8.498709     -0.796694      2.840504
  C      -2.104798     -5.350804      5.794349
  C      -0.834249     -5.879258      6.186646
  C      -0.138827     -5.432590      7.287953
  C      -0.710445     -4.425623      8.068548
  F      -0.015337     -3.940998      9.129358
  C      -1.938265     -3.900959      7.775580
  C      -2.699864     -4.350621      6.666427
  C      -4.026779     -3.811178      6.494539
  O      -4.731193     -3.897486      5.451302
  C      -4.839478     -3.278551      7.652537
  F      -6.001696     -2.773491      7.172947
  S      -4.625272     -3.269284      9.263228
  H      -3.838235     -2.968813     -0.810461
  H      -3.815408     -0.581514     -1.462755
  H      -2.559097      0.477792      2.497786
  H      -7.984283     -7.319165      3.842214
  H     -10.142814     -6.630706      4.901607
  H      -8.967006     -2.519048      4.543773
  H      -0.366924     -6.627111      5.555609
  H       0.850182     -5.821485      7.525354
  H      -2.320510     -3.105668      8.403513
  N      -4.956512     -6.078613      4.138128
  H      -5.563809     -6.372245      4.900883
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.552262934164
  N      -3.209025     -3.993869      1.563335
  C      -2.840583     -4.871373      0.475582
  C      -2.482177     -6.205112      1.070030
  N      -3.526536     -6.574011      2.042151
  C      -4.746640     -6.981080      1.329817
  C      -5.994987     -6.949932      2.190683
  N      -6.049041     -5.739525      2.989002
  Mo     -4.109491     -4.606287      3.451475
  N      -2.664984     -5.808306      4.672658
  C      -2.120341     -6.996039      4.046572
  C      -3.010437     -7.593490      2.966270
  H      -1.949883     -7.784966      4.799909
  H      -1.127307     -6.763308      3.614668
  H      -3.866248     -8.115112      3.412703
  H      -2.424454     -8.326475      2.388462
  H      -6.851489     -6.950207      1.497507
  H      -6.092616     -7.852385      2.816259
  H      -4.860759     -6.282375      0.493507
  H      -4.627900     -7.993531      0.902983
  H      -1.970174     -4.458471     -0.061464
  H      -3.635688     -4.985583     -0.287673
  H      -1.532365     -6.126215      1.613963
  H      -2.379327     -6.991059      0.300994
  C      -3.216553     -2.641793      1.223582
  C      -3.609856     -2.227243     -0.067408
  C      -3.629324     -0.889781     -0.444191
  C      -3.260100      0.056011      0.501905
  F      -3.290993      1.370703      0.168915
  C      -2.859846     -0.296668      1.777112
  C      -2.823486     -1.646806      2.154570
  C      -2.373196     -2.058887      3.477065
  O      -2.770812     -3.180882      3.987543
  C      -1.435944     -1.320605      4.274615
  F      -1.269777     -1.889194      5.517292
  S      -0.480359     -0.027027      3.913640
  C      -7.273677     -5.310111      3.524447
  C      -8.216859     -6.270383      3.936220
  C      -9.418967     -5.910302      4.517468
  C      -9.639968     -4.549007      4.719193
  F     -10.781931     -4.170749      5.337620
  C      -8.747235     -3.575028      4.326692
  C      -7.541784     -3.917660      3.675976
  C      -6.620508     -2.874199      3.243123
  O      -5.360287     -3.105545      3.018297
  C      -7.011236     -1.506889      2.996752
  F      -5.913012     -0.724728      2.766005
  S      -8.486172     -0.788603      2.856149
  C      -2.111615     -5.366019      5.820280
  C      -0.863663     -5.934777      6.238581
  C      -0.162897     -5.493273      7.336820
  C      -0.700855     -4.448820      8.093499
  F       0.006235     -3.966776      9.146474
  C      -1.907849     -3.890360      7.782404
  C      -2.677791     -4.338998      6.677928
  C      -3.990105     -3.778195      6.500765
  O      -4.697083     -3.846514      5.461203
  C      -4.791595     -3.228009      7.665314
  F      -5.930850     -2.678492      7.184540
  S      -4.595824     -3.265893      9.276417
  H      -3.920613     -2.974875     -0.792215
  H      -3.935945     -0.584868     -1.442470
  H      -2.567288      0.476184      2.480825
  H      -7.979176     -7.323832      3.798865
  H     -10.155927     -6.645093      4.832664
  H      -8.981949     -2.531163      4.508668
  H      -0.416672     -6.709453      5.626993
  H       0.808594     -5.914259      7.589835
  H      -2.266095     -3.069617      8.390879
  N      -4.981561     -6.069591      4.137967
  H      -5.603107     -6.276854      4.919623
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.555631514299
  N      -3.205644     -3.996404      1.566542
  C      -2.835416     -4.870732      0.479271
  C      -2.463722     -6.199247      1.077993
  N      -3.510869     -6.575449      2.043102
  C      -4.727266     -6.979562      1.326841
  C      -5.978708     -6.946826      2.180677
  N      -6.035549     -5.740784      2.984202
  Mo     -4.100629     -4.600079      3.460715
  N      -2.671971     -5.809909      4.695477
  C      -2.121633     -6.988650      4.059225
  C      -3.003102     -7.587770      2.976031
  H      -1.950426     -7.787263      4.802328
  H      -1.126557     -6.749029      3.636172
  H      -3.863037     -8.110173      3.413938
  H      -2.407580     -8.323814      2.411199
  H      -6.828747     -6.941165      1.479766
  H      -6.087498     -7.850139      2.802774
  H      -4.837060     -6.281985      0.489249
  H      -4.611585     -7.991156      0.896591
  H      -1.972011     -4.451102     -0.064302
  H      -3.630629     -4.994659     -0.282504
  H      -1.520030     -6.106485      1.630386
  H      -2.343715     -6.986762      0.313227
  C      -3.246385     -2.643039      1.223740
  C      -3.692059     -2.230379     -0.048480
  C      -3.731908     -0.891206     -0.421429
  C      -3.333128      0.053240      0.512841
  F      -3.379085      1.368167      0.185307
  C      -2.884543     -0.300641      1.773306
  C      -2.830201     -1.650214      2.143352
  C      -2.347585     -2.068571      3.456704
  O      -2.744068     -3.185542      3.975033
  C      -1.388126     -1.336588      4.229215
  F      -1.214185     -1.886443      5.480539
  S      -0.442187     -0.042138      3.843120
  C      -7.273216     -5.310535      3.498376
  C      -8.218476     -6.275521      3.892931
  C      -9.430764     -5.921580      4.456518
  C      -9.656984     -4.561791      4.662378
  F     -10.808219     -4.188417      5.265908
  C      -8.760483     -3.584215      4.288738
  C      -7.544742     -3.920279      3.652674
  C      -6.614638     -2.873436      3.251931
  O      -5.350930     -3.102196      3.042469
  C      -6.996147     -1.499763      3.031270
  F      -5.890955     -0.719170      2.832061
  S      -8.463958     -0.779953      2.830684
  C      -2.115231     -5.381117      5.845231
  C      -0.888848     -5.985196      6.285447
  C      -0.182179     -5.548395      7.380645
  C      -0.687022     -4.471918      8.116769
  F       0.032642     -3.993715      9.162085
  C      -1.875242     -3.883990      7.791200
  C      -2.652420     -4.330584      6.690509
  C      -3.950882     -3.749956      6.508513
  O      -4.659352     -3.802043      5.471175
  C      -4.738917     -3.182029      7.678943
  F      -5.840144     -2.562502      7.198425
  S      -4.552347     -3.257000      9.288436
  H      -4.018923     -2.979719     -0.764614
  H      -4.071577     -0.585623     -1.408509
  H      -2.566226      0.471201      2.467051
  H      -7.975742     -7.326942      3.751725
  H     -10.172450     -6.659019      4.753231
  H      -9.001747     -2.542014      4.470923
  H      -0.462124     -6.784623      5.692466
  H       0.771893     -5.998979      7.648070
  H      -2.211040     -3.041395      8.382428
  N      -5.002096     -6.064345      4.141817
  H      -5.631639     -6.184377      4.937780
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.558501763549
  N      -3.206912     -4.000197      1.569796
  C      -2.829084     -4.871207      0.484592
  C      -2.443443     -6.193404      1.089942
  N      -3.494446     -6.577001      2.046686
  C      -4.706719     -6.979058      1.325465
  C      -5.961845     -6.944414      2.172210
  N      -6.021133     -5.741744      2.981529
  Mo     -4.091658     -4.593157      3.469600
  N      -2.679181     -5.808995      4.718580
  C      -2.124081     -6.981994      4.075584
  C      -2.996350     -7.582948      2.988973
  H      -1.954635     -7.788584      4.810575
  H      -1.126190     -6.737538      3.662359
  H      -3.860875     -8.104481      3.418714
  H      -2.392393     -8.323189      2.437729
  H      -6.806080     -6.932912      1.464665
  H      -6.080378     -7.848159      2.791208
  H      -4.812803     -6.283067      0.486289
  H      -4.592447     -7.990014      0.892841
  H      -1.971671     -4.443043     -0.062176
  H      -3.621584     -5.006498     -0.278203
  H      -1.507196     -6.084786      1.652116
  H      -2.304188     -6.982809      0.330536
  C      -3.278981     -2.645759      1.225087
  C      -3.778469     -2.236295     -0.025378
  C      -3.838612     -0.895495     -0.393975
  C      -3.407056      0.047760      0.525835
  F      -3.468342      1.362768      0.203800
  C      -2.907508     -0.306490      1.768786
  C      -2.835594     -1.655398      2.131669
  C      -2.319915     -2.080259      3.435140
  O      -2.716527     -3.192275      3.962075
  C      -1.336170     -1.357304      4.181256
  F      -1.125958     -1.914729      5.424705
  S      -0.375353     -0.084714      3.758169
  C      -7.272477     -5.310070      3.470828
  C      -8.221777     -6.279132      3.844957
  C      -9.446518     -5.930388      4.384516
  C      -9.680666     -4.571680      4.589780
  F     -10.845210     -4.202687      5.170018
  C      -8.779011     -3.591016      4.238568
  C      -7.548800     -3.921779      3.626738
  C      -6.610421     -2.872302      3.260283
  O      -5.342912     -3.100158      3.068216
  C      -6.983780     -1.492820      3.068103
  F      -5.873834     -0.700756      2.961910
  S      -8.445490     -0.762464      2.857240
  C      -2.117561     -5.390573      5.869502
  C      -0.910782     -6.024256      6.327828
  C      -0.196696     -5.589367      7.418272
  C      -0.668652     -4.483739      8.134225
  F       0.065480     -4.007003      9.169455
  C      -1.840794     -3.871226      7.797521
  C      -2.626829     -4.318912      6.703208
  C      -3.912917     -3.720361      6.515547
  O      -4.621434     -3.760429      5.478946
  C      -4.689491     -3.133122      7.687627
  F      -5.761553     -2.468167      7.204617
  S      -4.534598     -3.268368      9.295304
  H      -4.124551     -2.987641     -0.730766
  H      -4.214432     -0.589284     -1.367558
  H      -2.562958      0.464961      2.450534
  H      -7.973511     -7.328969      3.703862
  H     -10.193298     -6.670444      4.661029
  H      -9.028207     -2.549886      4.416805
  H      -0.504225     -6.847006      5.753441
  H       0.741115     -6.065654      7.698431
  H      -2.154422     -3.008041      8.371127
  N      -5.020203     -6.059811      4.148176
  H      -5.652779     -6.093692      4.952763
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.560979301547
  N      -3.216242     -4.005327      1.574083
  C      -2.823703     -4.871050      0.491634
  C      -2.423232     -6.186585      1.104540
  N      -3.478540     -6.578759      2.051656
  C      -4.686742     -6.978531      1.324617
  C      -5.945719     -6.942070      2.164750
  N      -6.006881     -5.742321      2.980978
  Mo     -4.083086     -4.587335      3.479005
  N      -2.686378     -5.809067      4.740539
  C      -2.128231     -6.979226      4.093030
  C      -2.991394     -7.580506      3.002204
  H      -1.963356     -7.792725      4.821493
  H      -1.126843     -6.732329      3.690201
  H      -3.861023     -8.099712      3.423984
  H      -2.380850     -8.325476      2.463637
  H      -6.785213     -6.924415      1.452204
  H      -6.072186     -7.846160      2.780808
  H      -4.789849     -6.283783      0.484273
  H      -4.572731     -7.988758      0.889836
  H      -1.970836     -4.431382     -0.053374
  H      -3.609696     -5.018415     -0.275735
  H      -1.495641     -6.060695      1.677448
  H      -2.262954     -6.977234      0.350686
  C      -3.316461     -2.649130      1.230665
  C      -3.871941     -2.241516      0.006383
  C      -3.951746     -0.898429     -0.354705
  C      -3.482713      0.041905      0.548809
  F      -3.558338      1.357448      0.234437
  C      -2.929245     -0.314418      1.770069
  C      -2.841637     -1.663309      2.123747
  C      -2.290147     -2.097059      3.414416
  O      -2.687729     -3.204308      3.950281
  C      -1.280860     -1.384579      4.132040
  F      -1.041205     -1.942760      5.370685
  S      -0.320566     -0.121994      3.676768
  C      -7.271912     -5.308904      3.442971
  C      -8.226082     -6.282326      3.792944
  C      -9.463816     -5.939546      4.306025
  C      -9.707211     -4.582264      4.511278
  F     -10.886269     -4.218889      5.065547
  C      -8.800321     -3.598002      4.186295
  C      -7.554273     -3.922223      3.602002
  C      -6.607260     -2.870244      3.273073
  O      -5.336155     -3.100339      3.099055
  C      -6.967943     -1.484634      3.107992
  F      -5.851244     -0.696070      3.061515
  S      -8.416038     -0.743395      2.845105
  C      -2.117684     -5.399343      5.891869
  C      -0.928195     -6.058037      6.363834
  C      -0.206470     -5.625429      7.449920
  C      -0.648360     -4.496801      8.150129
  F       0.099108     -4.024044      9.177162
  C      -1.806890     -3.863239      7.805812
  C      -2.600125     -4.309829      6.716096
  C      -3.874293     -3.693655      6.522912
  O      -4.582679     -3.725144      5.486475
  C      -4.635796     -3.081787      7.693801
  F      -5.659707     -2.347193      7.208813
  S      -4.503211     -3.258647      9.298417
  H      -4.241639     -2.993709     -0.686677
  H      -4.367256     -0.589585     -1.311159
  H      -2.556202      0.455708      2.438529
  H      -7.971863     -7.330678      3.653381
  H     -10.214848     -6.683042      4.561161
  H      -9.057457     -2.558334      4.362394
  H      -0.540834     -6.901288      5.806496
  H       0.716214     -6.124444      7.740935
  H      -2.101915     -2.984355      8.365952
  N      -5.037425     -6.057511      4.156873
  H      -5.668002     -6.006403      4.964818
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.563065823109
  N      -3.234177     -4.013017      1.579077
  C      -2.818940     -4.871773      0.500864
  C      -2.404491     -6.180388      1.122546
  N      -3.464259     -6.581025      2.059641
  C      -4.668692     -6.978806      1.326459
  C      -5.931532     -6.940426      2.160483
  N      -5.994143     -5.742966      2.984184
  Mo     -4.075803     -4.582853      3.488478
  N      -2.692222     -5.808459      4.760524
  C      -2.132905     -6.979252      4.111937
  C      -2.988284     -7.580372      3.017303
  H      -1.974490     -7.797088      4.836970
  H      -1.127864     -6.732776      3.718382
  H      -3.863054     -8.095555      3.432718
  H      -2.373830     -8.330684      2.489647
  H      -6.767512     -6.916926      1.444627
  H      -6.063735     -7.844628      2.774254
  H      -4.769440     -6.285209      0.485128
  H      -4.553858     -7.988533      0.890477
  H      -1.968027     -4.418474     -0.036142
  H      -3.593680     -5.031071     -0.275614
  H      -1.486209     -6.037004      1.706339
  H      -2.223075     -6.971991      0.374539
  C      -3.355007     -2.654340      1.238716
  C      -3.962519     -2.247683      0.042004
  C      -4.057686     -0.902142     -0.310769
  C      -3.549529      0.034268      0.574968
  F      -3.635886      1.350583      0.268192
  C      -2.945216     -0.324955      1.772767
  C      -2.846420     -1.674308      2.117601
  C      -2.259790     -2.118005      3.393513
  O      -2.659799     -3.220286      3.939024
  C      -1.224189     -1.417864      4.081675
  F      -0.962364     -1.970909      5.318773
  S      -0.276962     -0.153975      3.601604
  C      -7.271972     -5.306987      3.417623
  C      -8.233002     -6.283371      3.740093
  C      -9.484562     -5.945043      4.221860
  C      -9.738038     -4.588829      4.423699
  F     -10.933866     -4.229952      4.944622
  C      -8.824512     -3.602012      4.128364
  C      -7.560567     -3.921521      3.579472
  C      -6.605873     -2.868027      3.287922
  O      -5.331479     -3.102676      3.132239
  C      -6.954552     -1.477349      3.148314
  F      -5.834665     -0.691755      3.169849
  S      -8.390832     -0.723447      2.857230
  C      -2.113801     -5.404084      5.910396
  C      -0.937614     -6.082102      6.390037
  C      -0.206624     -5.650605      7.470542
  C      -0.621503     -4.503946      8.158441
  F       0.139765     -4.034731      9.176762
  C      -1.770075     -3.853808      7.811182
  C      -2.571783     -4.300094      6.727468
  C      -3.835935     -3.668200      6.529690
  O      -4.544826     -3.697030      5.493261
  C      -4.582415     -3.028720      7.694799
  F      -5.564775     -2.243181      7.204545
  S      -4.489531     -3.256189      9.295051
  H      -4.358579     -2.999961     -0.637061
  H      -4.511967     -0.589421     -1.248225
  H      -2.543730      0.443377      2.427070
  H      -7.973819     -7.330870      3.604685
  H     -10.240136     -6.691563      4.454351
  H      -9.089352     -2.563177      4.299498
  H      -0.567826     -6.942578      5.847299
  H       0.703967     -6.167703      7.768691
  H      -2.049092     -2.962746      8.360915
  N      -5.052433     -6.057168      4.169602
  H      -5.676379     -5.929276      4.976656
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.564859066058
  N      -3.260178     -4.020058      1.585792
  C      -2.815396     -4.868842      0.512231
  C      -2.387155     -6.170936      1.142032
  N      -3.450988     -6.581135      2.068841
  C      -4.651551     -6.977901      1.329137
  C      -5.918177     -6.939187      2.157744
  N      -5.983230     -5.743565      2.988965
  Mo     -4.071289     -4.579121      3.497553
  N      -2.697639     -5.806350      4.777961
  C      -2.137474     -6.979637      4.130614
  C      -2.985536     -7.579982      3.031826
  H      -1.986630     -7.799865      4.854493
  H      -1.128772     -6.734959      3.745687
  H      -3.865156     -8.090772      3.441686
  H      -2.368825     -8.335161      2.512863
  H      -6.751781     -6.911213      1.440032
  H      -6.053142     -7.843478      2.769918
  H      -4.751006     -6.285027      0.487296
  H      -4.534154     -7.987062      0.892404
  H      -1.964803     -4.399239     -0.011208
  H      -3.575017     -5.039089     -0.276907
  H      -1.478282     -6.010596      1.736157
  H      -2.185091     -6.962395      0.399186
  C      -3.395681     -2.657956      1.250792
  C      -4.050036     -2.251078      0.081862
  C      -4.158774     -0.902876     -0.260980
  C      -3.614831      0.028826      0.607927
  F      -3.711690      1.346328      0.310208
  C      -2.963932     -0.334190      1.781356
  C      -2.854137     -1.684653      2.116114
  C      -2.233832     -2.139516      3.375821
  O      -2.636292     -3.237890      3.929945
  C      -1.171270     -1.454973      4.034957
  F      -0.858154     -2.036641      5.247084
  S      -0.213892     -0.212444      3.519474
  C      -7.272760     -5.305807      3.394630
  C      -8.239828     -6.285356      3.688777
  C      -9.504584     -5.952166      4.138905
  C      -9.769045     -4.597334      4.337188
  F     -10.981200     -4.243832      4.823740
  C      -8.850124     -3.607482      4.072284
  C      -7.569062     -3.921460      3.559526
  C      -6.608168     -2.866398      3.303550
  O      -5.330941     -3.107212      3.166094
  C      -6.943838     -1.471404      3.183012
  F      -5.818727     -0.694834      3.242882
  S      -8.365596     -0.704353      2.856860
  C      -2.108930     -5.405156      5.925835
  C      -0.942186     -6.096900      6.409320
  C      -0.204276     -5.667253      7.486375
  C      -0.599627     -4.509763      8.167784
  F       0.171063     -4.046116      9.181605
  C      -1.741204     -3.847340      7.819709
  C      -2.547542     -4.291211      6.738527
  C      -3.803130     -3.646279      6.536174
  O      -4.512359     -3.677054      5.499298
  C      -4.534114     -2.977655      7.692210
  F      -5.454125     -2.122480      7.197594
  S      -4.466480     -3.230024      9.289498
  H      -4.471539     -3.002782     -0.583162
  H      -4.649395     -0.585194     -1.178379
  H      -2.537655      0.432109      2.422540
  H      -7.975648     -7.332121      3.558258
  H     -10.263226     -6.702402      4.349318
  H      -9.122703     -2.569698      4.239024
  H      -0.585490     -6.969887      5.877792
  H       0.696996     -6.198020      7.789591
  H      -2.010700     -2.949787      8.364641
  N      -5.066321     -6.060029      4.182384
  H      -5.681713     -5.868324      4.985589
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.566494380291
  N      -3.293000     -4.029654      1.592911
  C      -2.814766     -4.867442      0.524925
  C      -2.373949     -6.163333      1.162428
  N      -3.441240     -6.582200      2.079789
  C      -4.638272     -6.977541      1.333358
  C      -5.908651     -6.938695      2.156459
  N      -5.975913     -5.744996      2.995649
  Mo     -4.069470     -4.577767      3.506603
  N      -2.702383     -5.805285      4.793443
  C      -2.143257     -6.983195      4.149179
  C      -2.985665     -7.582028      3.046641
  H      -2.000843     -7.804016      4.874068
  H      -1.131011     -6.742386      3.771252
  H      -3.869948     -8.087502      3.452323
  H      -2.368847     -8.342086      2.534081
  H      -6.740347     -6.906323      1.437443
  H      -6.045380     -7.843191      2.767159
  H      -4.736093     -6.284733      0.491463
  H      -4.518069     -7.986216      0.896205
  H      -1.962936     -4.380918      0.018586
  H      -3.557169     -5.047310     -0.278889
  H      -1.473498     -5.987703      1.765449
  H      -2.153647     -6.954438      0.424132
  C      -3.433249     -2.662956      1.263674
  C      -4.126797     -2.253087      0.120060
  C      -4.240551     -0.902024     -0.214106
  C      -3.659308      0.023001      0.638385
  F      -3.758474      1.342023      0.348052
  C      -2.968902     -0.346154      1.789098
  C      -2.857056     -1.698209      2.115650
  C      -2.207228     -2.165362      3.358928
  O      -2.615332     -3.258773      3.921941
  C      -1.118286     -1.497779      3.990522
  F      -0.786170     -2.078971      5.198251
  S      -0.179318     -0.246270      3.461376
  C      -7.275766     -5.305187      3.375176
  C      -8.248986     -6.287169      3.641516
  C      -9.526139     -5.958414      4.060536
  C      -9.801010     -4.604846      4.254457
  F     -11.028687     -4.256095      4.706727
  C      -8.876779     -3.612447      4.019273
  C      -7.579511     -3.921678      3.542656
  C      -6.612991     -2.865515      3.319602
  O      -5.333234     -3.113747      3.200330
  C      -6.935637     -1.466672      3.214072
  F      -5.806503     -0.698625      3.314028
  S      -8.345934     -0.685192      2.871742
  C      -2.101257     -5.404188      5.937324
  C      -0.938777     -6.103942      6.419101
  C      -0.192003     -5.673860      7.490618
  C      -0.571142     -4.508466      8.167817
  F       0.209980     -4.047878      9.175364
  C      -1.709305     -3.837925      7.822834
  C      -2.522698     -4.281836      6.746955
  C      -3.771659     -3.626022      6.541820
  O      -4.483058     -3.663605      5.505532
  C      -4.487534     -2.926123      7.685702
  F      -5.365185     -2.030700      7.181804
  S      -4.464267     -3.215198      9.278674
  H      -4.575161     -3.002541     -0.531204
  H      -4.762346     -0.577568     -1.112684
  H      -2.516451      0.416522      2.417635
  H      -7.980648     -7.333555      3.516491
  H     -10.287424     -6.712149      4.250208
  H      -9.156196     -2.575430      4.181383
  H      -0.592451     -6.986348      5.895837
  H       0.704034     -6.213562      7.794681
  H      -1.971014     -2.935624      8.364664
  N      -5.080137     -6.064700      4.195905
  H      -5.687065     -5.819829      4.994770
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.567011944146
  N      -3.315985     -4.037719      1.597672
  C      -2.813609     -4.866356      0.533658
  C      -2.362166     -6.157070      1.177876
  N      -3.432154     -6.582886      2.087640
  C      -4.626801     -6.977264      1.336812
  C      -5.899894     -6.937366      2.156764
  N      -5.968594     -5.744478      3.001583
  Mo     -4.065891     -4.575243      3.512273
  N      -2.706396     -5.803420      4.806014
  C      -2.148077     -6.985014      4.164015
  C      -2.985346     -7.582865      3.058429
  H      -2.012755     -7.806830      4.889085
  H      -1.132797     -6.747206      3.792532
  H      -3.873729     -8.083697      3.460254
  H      -2.368142     -8.347452      2.552322
  H      -6.730458     -6.901714      1.437203
  H      -6.037968     -7.841542      2.766940
  H      -4.723940     -6.285362      0.494254
  H      -4.504906     -7.985821      0.899783
  H      -1.962277     -4.366335      0.039468
  H      -3.542806     -5.053984     -0.280724
  H      -1.469129     -5.968197      1.788095
  H      -2.126511     -6.948061      0.444111
  C      -3.463377     -2.667363      1.273986
  C      -4.190276     -2.255639      0.153875
  C      -4.310356     -0.902164     -0.172063
  C      -3.699563      0.017663      0.665292
  F      -3.802483      1.337864      0.381858
  C      -2.975657     -0.356095      1.795133
  C      -2.860076     -1.709273      2.114147
  C      -2.185310     -2.185858      3.343442
  O      -2.596723     -3.275194      3.914551
  C      -1.076624     -1.530650      3.951017
  F      -0.734016     -2.104083      5.159950
  S      -0.158757     -0.266478      3.413744
  C      -7.276095     -5.302003      3.359423
  C      -8.254112     -6.285194      3.603948
  C      -9.540155     -5.958836      3.997620
  C      -9.822286     -4.605959      4.187214
  F     -11.061185     -4.259915      4.611416
  C      -8.893977     -3.612341      3.975604
  C      -7.584951     -3.918924      3.528345
  C      -6.613907     -2.862945      3.331870
  O      -5.332626     -3.118266      3.225862
  C      -6.925163     -1.460935      3.240353
  F      -5.793447     -0.701439      3.375450
  S      -8.324635     -0.666204      2.883935
  C      -2.095777     -5.403155      5.947125
  C      -0.939134     -6.111644      6.430038
  C      -0.184916     -5.681162      7.496720
  C      -0.547903     -4.507040      8.167656
  F       0.242587     -4.048866      9.169151
  C      -1.681549     -3.828014      7.823425
  C      -2.501231     -4.272319      6.752475
  C      -3.743644     -3.606121      6.543709
  O      -4.456244     -3.647974      5.507567
  C      -4.446620     -2.880409      7.676982
  F      -5.289516     -1.956984      7.163404
  S      -4.472286     -3.202453      9.263474
  H      -4.659343     -3.003698     -0.485202
  H      -4.858331     -0.572380     -1.053398
  H      -2.502543      0.403985      2.412139
  H      -7.983266     -7.331484      3.483901
  H     -10.303630     -6.714700      4.170880
  H      -9.178137     -2.575725      4.133358
  H      -0.603226     -7.003497      5.915826
  H       0.704960     -6.229936      7.803444
  H      -1.934786     -2.919977      8.360409
  N      -5.091120     -6.066076      4.206272
  H      -5.716225     -5.867892      5.006444
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.568819034499
  N      -3.362362     -4.044641      1.609212
  C      -2.820966     -4.859055      0.552314
  C      -2.360650     -6.147011      1.198130
  N      -3.431915     -6.581728      2.100636
  C      -4.622590     -6.975076      1.340450
  C      -5.900576     -6.938026      2.152441
  N      -5.971991     -5.749148      3.009335
  Mo     -4.075899     -4.577302      3.520477
  N      -2.709334     -5.799654      4.812067
  C      -2.153508     -6.989632      4.177702
  C      -2.989451     -7.586543      3.070076
  H      -2.024717     -7.806045      4.909937
  H      -1.136571     -6.757981      3.806808
  H      -3.879786     -8.082456      3.472480
  H      -2.376416     -8.353669      2.562397
  H      -6.729577     -6.897773      1.431681
  H      -6.037853     -7.844684      2.758738
  H      -4.717153     -6.280270      0.500074
  H      -4.495184     -7.982746      0.903013
  H      -1.967004     -4.341482      0.082120
  H      -3.530694     -5.049868     -0.277769
  H      -1.471801     -5.950761      1.811958
  H      -2.115516     -6.934543      0.463883
  C      -3.488734     -2.667721      1.290980
  C      -4.225744     -2.246490      0.182530
  C      -4.331795     -0.890570     -0.139904
  C      -3.693914      0.019295      0.687241
  F      -3.784243      1.341505      0.406592
  C      -2.957469     -0.364847      1.804156
  C      -2.856681     -1.720538      2.121350
  C      -2.173540     -2.208590      3.339932
  O      -2.597093     -3.292998      3.916711
  C      -1.046541     -1.573987      3.933840
  F      -0.667736     -2.189956      5.109953
  S      -0.109893     -0.330109      3.382287
  C      -7.285200     -5.307912      3.352103
  C      -8.265370     -6.293544      3.575961
  C      -9.559237     -5.972054      3.947355
  C      -9.851562     -4.620643      4.131145
  F     -11.100565     -4.280045      4.529021
  C      -8.922693     -3.623871      3.940541
  C      -7.603464     -3.925796      3.522626
  C      -6.632619     -2.867829      3.344979
  O      -5.349887     -3.129758      3.253487
  C      -6.937811     -1.465176      3.253508
  F      -5.805043     -0.710199      3.400099
  S      -8.336189     -0.665286      2.906037
  C      -2.085171     -5.391900      5.946079
  C      -0.917341     -6.089774      6.413992
  C      -0.159173     -5.656932      7.478207
  C      -0.529748     -4.492361      8.160346
  F       0.261258     -4.035830      9.162937
  C      -1.671553     -3.820521      7.826995
  C      -2.491168     -4.264505      6.756253
  C      -3.734985     -3.599720      6.548917
  O      -4.451638     -3.659011      5.514574
  C      -4.426774     -2.849518      7.665992
  F      -5.212756     -1.880709      7.147521
  S      -4.443302     -3.146778      9.256774
  H      -4.717138     -2.987935     -0.446968
  H      -4.891127     -0.551252     -1.009734
  H      -2.466710      0.388825      2.414639
  H      -7.991771     -7.339929      3.460336
  H     -10.321604     -6.732072      4.107547
  H      -9.212228     -2.587628      4.094360
  H      -0.575726     -6.977043      5.895056
  H       0.738119     -6.199050      7.776134
  H      -1.934077     -2.920624      8.374238
  N      -5.101654     -6.075439      4.213358
  H      -5.727165     -5.876716      5.009588
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.570477720192
  N      -3.407920     -4.051116      1.623044
  C      -2.824543     -4.850275      0.574663
  C      -2.358741     -6.137069      1.220937
  N      -3.433144     -6.580038      2.114964
  C      -4.619378     -6.971872      1.344646
  C      -5.902827     -6.937180      2.148123
  N      -5.977115     -5.751942      3.015686
  Mo     -4.086622     -4.579505      3.528862
  N      -2.712425     -5.797369      4.817647
  C      -2.160768     -6.996502      4.192007
  C      -2.996004     -7.590950      3.081901
  H      -2.039488     -7.806688      4.932321
  H      -1.142040     -6.772535      3.821272
  H      -3.889004     -8.081199      3.484483
  H      -2.388210     -8.360359      2.571340
  H      -6.729859     -6.892533      1.425771
  H      -6.039806     -7.845974      2.751140
  H      -4.710111     -6.274061      0.506473
  H      -4.486425     -7.978865      0.907514
  H      -1.967185     -4.315273      0.131692
  H      -3.512578     -5.042442     -0.272662
  H      -1.473835     -5.936485      1.838949
  H      -2.105569     -6.920657      0.485196
  C      -3.512730     -2.667974      1.311000
  C      -4.258869     -2.236706      0.213529
  C      -4.349044     -0.878884     -0.106770
  C      -3.684533      0.020654      0.710264
  F      -3.760658      1.344621      0.431153
  C      -2.937561     -0.374090      1.815178
  C      -2.852401     -1.732149      2.131534
  C      -2.161600     -2.231784      3.339256
  O      -2.598409     -3.310885      3.921633
  C      -1.016242     -1.619549      3.920617
  F      -0.613810     -2.270409      5.069105
  S      -0.064327     -0.390995      3.361312
  C      -7.294516     -5.311944      3.347405
  C      -8.275496     -6.299878      3.555498
  C      -9.575364     -5.983104      3.909889
  C      -9.876334     -4.633194      4.089216
  F     -11.132906     -4.297790      4.467088
  C      -8.947951     -3.633285      3.914760
  C      -7.621247     -3.930454      3.519066
  C      -6.650321     -2.870706      3.355935
  O      -5.366763     -3.140233      3.279356
  C      -6.946884     -1.467221      3.258466
  F      -5.805399     -0.721683      3.380497
  S      -8.338256     -0.660996      2.898980
  C      -2.074000     -5.380662      5.942739
  C      -0.892723     -6.065256      6.392364
  C      -0.128532     -5.628411      7.451814
  C      -0.506812     -4.473652      8.145038
  F       0.286922     -4.016106      9.145836
  C      -1.658317     -3.810958      7.825058
  C      -2.481571     -4.257187      6.758265
  C      -3.728377     -3.595426      6.553999
  O      -4.450106     -3.674155      5.522473
  C      -4.412416     -2.823458      7.653954
  F      -5.182688     -1.849994      7.122223
  S      -4.456517     -3.122788      9.243348
  H      -4.772434     -2.971094     -0.406285
  H      -4.918109     -0.529912     -0.966072
  H      -2.429436      0.372860      2.419305
  H      -7.999585     -7.346369      3.443716
  H     -10.335809     -6.747142      4.060803
  H      -9.241689     -2.597561      4.066551
  H      -0.544581     -6.946184      5.866516
  H       0.778624     -6.161001      7.737718
  H      -1.928308     -2.918742      8.381662
  N      -5.112869     -6.082891      4.216824
  H      -5.733416     -5.868019      5.010046
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.571907967116
  N      -3.450558     -4.058585      1.635264
  C      -2.823521     -4.841830      0.597078
  C      -2.354647     -6.127851      1.244131
  N      -3.434177     -6.578327      2.127926
  C      -4.615019     -6.968449      1.346562
  C      -5.904380     -6.936484      2.141324
  N      -5.982340     -5.754998      3.018327
  Mo     -4.097050     -4.582425      3.534656
  N      -2.715918     -5.797020      4.821196
  C      -2.168861     -7.004913      4.204622
  C      -3.003382     -7.595904      3.091669
  H      -2.055368     -7.808913      4.952828
  H      -1.148239     -6.789106      3.834249
  H      -3.899580     -8.080533      3.493437
  H      -2.400756     -8.367100      2.577861
  H      -6.728856     -6.887613      1.416806
  H      -6.041711     -7.847266      2.741205
  H      -4.700887     -6.267565      0.510568
  H      -4.476491     -7.974730      0.909855
  H      -1.962771     -4.289694      0.183353
  H      -3.487830     -5.034762     -0.268463
  H      -1.474399     -5.924410      1.867781
  H      -2.093234     -6.907619      0.507128
  C      -3.536123     -2.669865      1.329681
  C      -4.292230     -2.228844      0.243582
  C      -4.364907     -0.869898     -0.076970
  C      -3.672097      0.019326      0.727861
  F      -3.731580      1.344361      0.447561
  C      -2.915096     -0.385593      1.821238
  C      -2.847574     -1.745317      2.139157
  C      -2.149489     -2.255832      3.336418
  O      -2.599969     -3.328415      3.925279
  C      -0.986432     -1.665493      3.905186
  F      -0.580918     -2.327900      5.045464
  S      -0.033263     -0.435418      3.351607
  C      -7.303297     -5.316608      3.341668
  C      -8.284408     -6.306440      3.537851
  C      -9.589340     -5.993587      3.877743
  C      -9.897668     -4.644872      4.051968
  F     -11.160436     -4.313593      4.412397
  C      -8.969821     -3.642279      3.890154
  C      -7.637191     -3.935756      3.513439
  C      -6.666494     -2.874257      3.361763
  O      -5.382331     -3.150473      3.301017
  C      -6.956877     -1.470646      3.257660
  F      -5.813075     -0.729086      3.380826
  S      -8.349972     -0.658883      2.917991
  C      -2.064566     -5.371263      5.937044
  C      -0.871346     -6.043166      6.370556
  C      -0.102707     -5.602788      7.426293
  C      -0.489375     -4.457951      8.130287
  F       0.305025     -4.000280      9.131233
  C      -1.649150     -3.803730      7.821495
  C      -2.474403     -4.251242      6.756964
  C      -3.723909     -3.592724      6.555643
  O      -4.451152     -3.690976      5.527751
  C      -4.400503     -2.801238      7.640218
  F      -5.140479     -1.809761      7.099335
  S      -4.448189     -3.085232      9.232274
  H      -4.828306     -2.956212     -0.365449
  H      -4.942988     -0.511762     -0.926443
  H      -2.387757      0.354424      2.417346
  H      -8.006466     -7.353047      3.430144
  H     -10.347869     -6.761065      4.021732
  H      -9.266881     -2.606759      4.039038
  H      -0.516651     -6.917586      5.837937
  H       0.813491     -6.125907      7.701304
  H      -1.926820     -2.919532      8.387460
  N      -5.125319     -6.089652      4.217681
  H      -5.741082     -5.854722      5.008086
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.573102697210
  N      -3.489036     -4.064086      1.647208
  C      -2.816812     -4.830435      0.621227
  C      -2.348195     -6.116188      1.269382
  N      -3.434980     -6.573134      2.141009
  C      -4.609405     -6.960393      1.347181
  C      -5.904935     -6.932918      2.132995
  N      -5.987478     -5.756740      3.019401
  Mo     -4.106334     -4.584467      3.539927
  N      -2.718665     -5.798003      4.824336
  C      -2.177268     -7.013756      4.216348
  C      -3.011875     -7.598869      3.100124
  H      -2.071804     -7.812290      4.971504
  H      -1.154735     -6.806891      3.846253
  H      -3.911960     -8.077844      3.499936
  H      -2.414785     -8.371151      2.581980
  H      -6.726142     -6.879144      1.405575
  H      -6.043316     -7.846442      2.728479
  H      -4.689203     -6.255304      0.514211
  H      -4.465434     -7.965365      0.909713
  H      -1.952488     -4.261787      0.239344
  H      -3.455137     -5.022963     -0.263515
  H      -1.473527     -5.912233      1.900546
  H      -2.078598     -6.892241      0.531356
  C      -3.559337     -2.670592      1.348517
  C      -4.327051     -2.220433      0.274741
  C      -4.382938     -0.861155     -0.047597
  C      -3.661366      0.018170      0.743181
  F      -3.704064      1.343579      0.459906
  C      -2.893609     -0.396166      1.824689
  C      -2.843441     -1.756842      2.145668
  C      -2.138162     -2.277198      3.332826
  O      -2.601279     -3.342390      3.929188
  C      -0.958046     -1.707815      3.888041
  F      -0.542439     -2.388226      5.013519
  S       0.002800     -0.485038      3.332056
  C      -7.311135     -5.320767      3.338099
  C      -8.291002     -6.312625      3.526891
  C      -9.599691     -6.003639      3.856957
  C      -9.914029     -4.656051      4.026997
  F     -11.181060     -4.328410      4.375376
  C      -8.987396     -3.650748      3.873116
  C      -7.650817     -3.940678      3.509327
  C      -6.680644     -2.877198      3.365125
  O      -5.396171     -3.158525      3.320837
  C      -6.966595     -1.474386      3.250313
  F      -5.818042     -0.736829      3.351121
  S      -8.360578     -0.659980      2.920179
  C      -2.056667     -5.363897      5.931193
  C      -0.853417     -6.024490      6.351320
  C      -0.081112     -5.580716      7.403530
  C      -0.475404     -4.444371      8.116341
  F       0.319098     -3.986137      9.117537
  C      -1.641927     -3.797712      7.816709
  C      -2.469569     -4.246985      6.754783
  C      -3.722071     -3.592734      6.556948
  O      -4.455317     -3.709416      5.533531
  C      -4.392700     -2.784263      7.628078
  F      -5.121821     -1.791145      7.075631
  S      -4.452408     -3.058676      9.221614
  H      -4.884951     -2.941191     -0.322505
  H      -4.970128     -0.494769     -0.887341
  H      -2.346147      0.336867      2.411313
  H      -8.010745     -7.359046      3.422266
  H     -10.355925     -6.774190      3.996909
  H      -9.287124     -2.615438      4.019428
  H      -0.492966     -6.892657      5.812293
  H       0.843234     -6.094609      7.668650
  H      -1.925546     -2.920306      8.390302
  N      -5.137087     -6.094278      4.219476
  H      -5.749066     -5.836891      5.006234
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.574101207738
  N      -3.523907     -4.068809      1.657682
  C      -2.806031     -4.817466      0.646035
  C      -2.339988     -6.103432      1.295584
  N      -3.435306     -6.566196      2.153811
  C      -4.602851     -6.950396      1.347236
  C      -5.904101     -6.929128      2.124859
  N      -5.992430     -5.758461      3.019286
  Mo     -4.114338     -4.586568      3.544353
  N      -2.721306     -5.800910      4.828031
  C      -2.186455     -7.023802      4.227878
  C      -3.021202     -7.601061      3.107745
  H      -2.089662     -7.818075      4.988606
  H      -1.161722     -6.826597      3.858721
  H      -3.925746     -8.074302      3.504323
  H      -2.429556     -8.374183      2.585078
  H      -6.721979     -6.871161      1.394367
  H      -6.043077     -7.845706      2.715591
  H      -4.677036     -6.240845      0.517650
  H      -4.453254     -7.953682      0.908231
  H      -1.938427     -4.232879      0.297825
  H      -3.416567     -5.008351     -0.258306
  H      -1.471857     -5.900243      1.935812
  H      -2.061785     -6.876079      0.557144
  C      -3.582436     -2.670864      1.366409
  C      -4.364337     -2.211612      0.307241
  C      -4.405600     -0.852197     -0.016470
  C      -3.654772      0.016994      0.758647
  F      -3.682401      1.342539      0.472856
  C      -2.873800     -0.406795      1.826454
  C      -2.838999     -1.768134      2.149925
  C      -2.126243     -2.298300      3.327233
  O      -2.601228     -3.355093      3.932271
  C      -0.929885     -1.749195      3.868257
  F      -0.509214     -2.440856      4.984649
  S       0.037310     -0.532617      3.310030
  C      -7.318649     -5.324916      3.333818
  C      -8.296867     -6.318788      3.516489
  C      -9.608721     -6.013359      3.838685
  C      -9.928057     -4.666764      4.005231
  F     -11.198405     -4.342206      4.344076
  C      -9.002669     -3.658930      3.857558
  C      -7.662963     -3.945667      3.504076
  C      -6.693037     -2.880455      3.365539
  O      -5.408487     -3.165811      3.339120
  C      -6.975414     -1.479139      3.235714
  F      -5.823868     -0.744026      3.319636
  S      -8.370856     -0.662821      2.915213
  C      -2.050295     -5.359228      5.926419
  C      -0.839793     -6.011365      6.337028
  C      -0.063545     -5.563512      7.384876
  C      -0.462142     -4.431755      8.102349
  F       0.333365     -3.971962      9.102500
  C      -1.633130     -3.790348      7.809102
  C      -2.464180     -4.242570      6.750925
  C      -3.719324     -3.592813      6.556778
  O      -4.459783     -3.727680      5.539416
  C      -4.383875     -2.768860      7.616843
  F      -5.104061     -1.774857      7.054095
  S      -4.446459     -3.028201      9.213070
  H      -4.943464     -2.926023     -0.277429
  H      -5.003433     -0.477669     -0.845151
  H      -2.305733      0.318969      2.402576
  H      -8.014017     -7.364844      3.414097
  H     -10.362878     -6.786554      3.975447
  H      -9.304664     -2.623839      4.001687
  H      -0.476277     -6.876011      5.794325
  H       0.866814     -6.070326      7.642545
  H      -1.919822     -2.916824      8.387115
  N      -5.150687     -6.098017      4.218913
  H      -5.762404     -5.822001      5.000110
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.574970107030
  N      -3.555333     -4.072594      1.666938
  C      -2.792830     -4.803390      0.671398
  C      -2.330856     -6.089566      1.322837
  N      -3.435402     -6.556948      2.167308
  C      -4.595525     -6.936907      1.346708
  C      -5.902593     -6.923152      2.115381
  N      -5.996589     -5.759829      3.019224
  Mo     -4.120234     -4.588493      3.548801
  N      -2.721569     -5.804824      4.831486
  C      -2.194381     -7.034558      4.238717
  C      -3.030632     -7.602210      3.114789
  H      -2.106478     -7.825324      5.004077
  H      -1.167449     -6.847919      3.870312
  H      -3.939668     -8.069591      3.508011
  H      -2.445122     -8.375738      2.586374
  H      -6.716547     -6.859705      1.381183
  H      -6.042965     -7.843980      2.699269
  H      -4.663449     -6.221739      0.521502
  H      -4.440224     -7.937822      0.904748
  H      -1.922587     -4.204249      0.356572
  H      -3.375423     -4.992026     -0.251531
  H      -1.469568     -5.888312      1.972699
  H      -2.044582     -6.859332      0.584489
  C      -3.605120     -2.670866      1.382548
  C      -4.402775     -2.203242      0.339261
  C      -4.431843     -0.844002      0.014029
  C      -3.652394      0.015716      0.771949
  F      -3.667130      1.341100      0.483322
  C      -2.856841     -0.416642      1.825022
  C      -2.835350     -1.778302      2.151352
  C      -2.114839     -2.317006      3.319053
  O      -2.600175     -3.364598      3.934344
  C      -0.903203     -1.786132      3.844705
  F      -0.477517     -2.485668      4.953930
  S       0.070073     -0.577353      3.280633
  C      -7.324914     -5.328480      3.330753
  C      -8.301587     -6.323868      3.508804
  C      -9.615910     -6.020994      3.825060
  C      -9.938841     -4.675153      3.988748
  F     -11.211530     -4.352644      4.320422
  C      -9.014358     -3.665353      3.845191
  C      -7.672578     -3.950020      3.499349
  C      -6.702734     -2.883557      3.363203
  O      -5.418448     -3.171730      3.356142
  C      -6.983141     -1.484860      3.212906
  F      -5.829529     -0.750744      3.275813
  S      -8.380703     -0.669620      2.897285
  C      -2.043756     -5.356851      5.922520
  C      -0.828529     -6.003141      6.326966
  C      -0.049242     -5.551727      7.371081
  C      -0.450904     -4.422529      8.090924
  F       0.345294     -3.960990      9.090108
  C      -1.624901     -3.784931      7.801916
  C      -2.459140     -4.240187      6.747306
  C      -3.717510     -3.596121      6.557213
  O      -4.465251     -3.747695      5.546131
  C      -4.376794     -2.758992      7.608122
  F      -5.096637     -1.770041      7.035481
  S      -4.437983     -3.001112      9.207470
  H      -5.001962     -2.911969     -0.232024
  H      -5.041399     -0.462067     -0.802744
  H      -2.268690      0.302184      2.389739
  H      -8.016582     -7.369547      3.407694
  H     -10.368528     -6.796090      3.959455
  H      -9.317823     -2.630296      3.987104
  H      -0.463469     -6.865756      5.781943
  H       0.885496     -6.053062      7.623441
  H      -1.913414     -2.913909      8.382764
  N      -5.161367     -6.100768      4.222789
  H      -5.773488     -5.805810      4.997319
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.575730289078
  N      -3.584817     -4.074896      1.675416
  C      -2.778797     -4.787534      0.697424
  C      -2.321690     -6.074297      1.350269
  N      -3.435432     -6.546285      2.180966
  C      -4.587975     -6.923754      1.347483
  C      -5.899705     -6.919187      2.109102
  N      -6.001068     -5.761451      3.018724
  Mo     -4.125739     -4.590670      3.553446
  N      -2.722540     -5.810375      4.836559
  C      -2.203210     -7.045989      4.250173
  C      -3.039937     -7.602417      3.121327
  H      -2.125242     -7.834774      5.018566
  H      -1.173613     -6.869961      3.884102
  H      -3.953539     -8.064808      3.509824
  H      -2.459714     -8.375412      2.586828
  H      -6.710434     -6.853220      1.371769
  H      -6.039458     -7.843604      2.687712
  H      -4.651730     -6.203883      0.526215
  H      -4.425815     -7.922279      0.902989
  H      -1.906607     -4.174958      0.415651
  H      -3.332944     -4.972961     -0.243387
  H      -1.467657     -5.875450      2.010239
  H      -2.027217     -6.841391      0.612394
  C      -3.627865     -2.669436      1.398809
  C      -4.443087     -2.192313      0.374040
  C      -4.460313     -0.833127      0.048073
  C      -3.650890      0.015743      0.787152
  F      -3.652646      1.340937      0.496352
  C      -2.839341     -0.426381      1.823668
  C      -2.831071     -1.788233      2.152101
  C      -2.103305     -2.336208      3.310695
  O      -2.598392     -3.373993      3.936817
  C      -0.876968     -1.823584      3.820476
  F      -0.447577     -2.528847      4.924461
  S       0.103724     -0.625061      3.247730
  C      -7.331681     -5.332472      3.326056
  C      -8.306751     -6.329446      3.499262
  C      -9.623463     -6.028879      3.809517
  C      -9.949547     -4.683707      3.970685
  F     -11.224267     -4.362987      4.295929
  C      -9.025830     -3.672056      3.831233
  C      -7.682168     -3.954921      3.492459
  C      -6.711957     -2.887465      3.359141
  O      -5.428178     -3.177214      3.373763
  C      -6.991047     -1.491949      3.186816
  F      -5.836918     -0.757623      3.236868
  S      -8.389824     -0.679137      2.868446
  C      -2.038703     -5.356600      5.920535
  C      -0.820201     -5.998973      6.321020
  C      -0.036232     -5.542155      7.359086
  C      -0.437088     -4.411136      8.076892
  F       0.362330     -3.945508      9.071865
  C      -1.612727     -3.775728      7.790802
  C      -2.452377     -4.236348      6.742471
  C      -3.713701     -3.598225      6.556976
  O      -4.470132     -3.767517      5.554250
  C      -4.367363     -2.749108      7.600842
  F      -5.091955     -1.768308      7.019530
  S      -4.420808     -2.971320      9.203665
  H      -5.062638     -2.894839     -0.183119
  H      -5.082458     -0.442848     -0.755267
  H      -2.230036      0.284551      2.376025
  H      -8.019158     -7.374605      3.399384
  H     -10.374847     -6.805586      3.941442
  H      -9.330653     -2.637134      3.971428
  H      -0.456378     -6.862541      5.776586
  H       0.901422     -6.039829      7.607700
  H      -1.899901     -2.903820      8.370927
  N      -5.176378     -6.103105      4.222230
  H      -5.793745     -5.795041      4.988221
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.576419836246
  N      -3.611428     -4.076176      1.682419
  C      -2.763561     -4.770999      0.723814
  C      -2.312522     -6.058000      1.378940
  N      -3.436223     -6.533077      2.195636
  C      -4.580306     -6.906463      1.347169
  C      -5.897185     -6.912163      2.099732
  N      -6.005247     -5.762877      3.018304
  Mo     -4.129821     -4.592500      3.558668
  N      -2.720914     -5.816043      4.840940
  C      -2.210988     -7.057653      4.260719
  C      -3.050119     -7.601250      3.127547
  H      -2.143383     -7.844986      5.031504
  H      -1.178782     -6.893463      3.896595
  H      -3.968159     -8.058282      3.511852
  H      -2.476292     -8.373355      2.585522
  H      -6.703666     -6.841254      1.358259
  H      -6.037911     -7.841773      2.669962
  H      -4.638463     -6.180159      0.531293
  H      -4.410995     -7.901668      0.898376
  H      -1.890004     -4.146690      0.473794
  H      -3.289609     -4.953301     -0.233429
  H      -1.466096     -5.862414      2.049465
  H      -2.010411     -6.823128      0.642205
  C      -3.649172     -2.667982      1.411652
  C      -4.479342     -2.183032      0.402927
  C      -4.485313     -0.824573      0.074242
  C      -3.649277      0.014948      0.794910
  F      -3.638805      1.339387      0.499863
  C      -2.824203     -0.434978      1.817106
  C      -2.828068     -1.796523      2.149295
  C      -2.093859     -2.351712      3.299875
  O      -2.597100     -3.379124      3.937993
  C      -0.853864     -1.855265      3.793336
  F      -0.422582     -2.561016      4.896009
  S       0.134125     -0.668625      3.208991
  C      -7.337817     -5.336359      3.322286
  C      -8.311412     -6.334666      3.491168
  C      -9.629801     -6.035847      3.797876
  C      -9.957831     -4.691390      3.959048
  F     -11.233593     -4.372055      4.281169
  C      -9.034667     -3.678208      3.822498
  C      -7.690263     -3.959798      3.486966
  C      -6.719574     -2.891391      3.354544
  O      -5.436663     -3.180866      3.391832
  C      -6.999299     -1.499699      3.159942
  F      -5.846928     -0.762475      3.205433
  S      -8.399495     -0.692503      2.831982
  C      -2.032998     -5.357882      5.919055
  C      -0.813177     -5.998493      6.318171
  C      -0.025388     -5.536783      7.350838
  C      -0.424938     -4.402667      8.065053
  F       0.377460     -3.932596      9.055731
  C      -1.601606     -3.768882      7.780692
  C      -2.446348     -4.234992      6.738552
  C      -3.711850     -3.604818      6.558594
  O      -4.476496     -3.789868      5.563789
  C      -4.360881     -2.746511      7.597393
  F      -5.098694     -1.779301      7.008856
  S      -4.400532     -2.945999      9.204021
  H      -5.116720     -2.880417     -0.140433
  H      -5.118106     -0.427472     -0.717454
  H      -2.195856      0.268978      2.357081
  H      -8.021705     -7.379219      3.390633
  H     -10.380365     -6.813690      3.927473
  H      -9.340180     -2.643537      3.962599
  H      -0.451555     -6.863926      5.775109
  H       0.914122     -6.031853      7.597307
  H      -1.886953     -2.895381      8.359192
  N      -5.187474     -6.104187      4.229572
  H      -5.810840     -5.782714      4.985783
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.577075265942
  N      -3.637514     -4.076784      1.689151
  C      -2.748188     -4.753297      0.751591
  C      -2.303233     -6.041050      1.408251
  N      -3.436797     -6.519789      2.210537
  C      -4.572279     -6.891021      1.348465
  C      -5.893295     -6.907983      2.093945
  N      -6.009714     -5.764897      3.017955
  Mo     -4.133906     -4.594906      3.564610
  N      -2.720616     -5.822863      4.847421
  C      -2.220160     -7.069825      4.272523
  C      -3.060139     -7.599813      3.134021
  H      -2.164116     -7.856921      5.044440
  H      -1.184858     -6.917346      3.912190
  H      -3.982704     -8.052203      3.512871
  H      -2.491567     -8.370453      2.584927
  H      -6.696276     -6.835117      1.348967
  H      -6.033100     -7.841808      2.657813
  H      -4.626877     -6.159366      0.537370
  H      -4.394703     -7.882998      0.896104
  H      -1.874272     -4.117346      0.534335
  H      -3.244720     -4.931626     -0.221892
  H      -1.465225     -5.848428      2.089973
  H      -1.992464     -6.804145      0.673104
  C      -3.671626     -2.665854      1.424926
  C      -4.516633     -2.172478      0.433118
  C      -4.511609     -0.814570      0.102392
  C      -3.649599      0.014689      0.804718
  F      -3.626965      1.338378      0.506093
  C      -2.810959     -0.443812      1.812061
  C      -2.826551     -1.804980      2.147069
  C      -2.085396     -2.368186      3.289638
  O      -2.595377     -3.385514      3.939751
  C      -0.832283     -1.887662      3.765885
  F      -0.398065     -2.593560      4.867241
  S       0.163212     -0.714759      3.166903
  C      -7.344770     -5.340566      3.315727
  C      -8.317518     -6.340032      3.478159
  C      -9.637912     -6.042531      3.779331
  C      -9.967648     -4.698699      3.940675
  F     -11.244761     -4.380419      4.258074
  C      -9.044418     -3.684327      3.809186
  C      -7.698784     -3.965080      3.479015
  C      -6.726916     -2.895979      3.351333
  O      -5.445317     -3.184534      3.412446
  C      -7.007399     -1.507515      3.139641
  F      -5.858464     -0.765875      3.193825
  S      -8.407298     -0.707288      2.792510
  C      -2.028215     -5.360526      5.919449
  C      -0.808053     -6.001066      6.318396
  C      -0.014062     -5.532363      7.342677
  C      -0.408057     -4.390978      8.049161
  F       0.400581     -3.914116      9.031580
  C      -1.584844     -3.757418      7.766185
  C      -2.437249     -4.231310      6.733455
  C      -3.706385     -3.608651      6.559634
  O      -4.480400     -3.810628      5.574761
  C      -4.349706     -2.741372      7.594808
  F      -5.102947     -1.788919      7.000718
  S      -4.371209     -2.917026      9.204878
  H      -5.171365     -2.864375     -0.096590
  H      -5.154542     -0.410026     -0.677404
  H      -2.163514      0.252600      2.339325
  H      -8.025632     -7.383960      3.377199
  H     -10.388280     -6.821184      3.905020
  H      -9.350616     -2.649975      3.949577
  H      -0.451526     -6.871439      5.779774
  H       0.926142     -6.026584      7.587969
  H      -1.865289     -2.879140      8.339729
  N      -5.204357     -6.105032      4.231650
  H      -5.838662     -5.779008      4.977492
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.577700773507
  N      -3.661005     -4.077565      1.695011
  C      -2.731691     -4.735788      0.779996
  C      -2.293739     -6.024610      1.438507
  N      -3.437430     -6.506233      2.226515
  C      -4.563903     -6.874546      1.349963
  C      -5.889376     -6.902592      2.086984
  N      -6.013474     -5.766792      3.017670
  Mo     -4.136261     -4.597946      3.571459
  N      -2.718177     -5.830019      4.854020
  C      -2.228154     -7.082469      4.284357
  C      -3.070064     -7.598309      3.141102
  H      -2.184028     -7.869546      5.057054
  H      -1.189830     -6.942402      3.927797
  H      -3.996894     -8.045873      3.515095
  H      -2.507264     -8.367349      2.584413
  H      -6.688130     -6.826461      1.337817
  H      -6.029607     -7.841158      2.643128
  H      -4.614005     -6.136777      0.544359
  H      -4.378013     -7.862873      0.893365
  H      -1.858123     -4.089185      0.595704
  H      -3.198363     -4.909620     -0.208762
  H      -1.464458     -5.835473      2.131593
  H      -1.974622     -6.786056      0.705376
  C      -3.694111     -2.664711      1.435952
  C      -4.552897     -2.164533      0.459700
  C      -4.539704     -0.807256      0.127004
  C      -3.655627      0.013649      0.812235
  F      -3.623940      1.336585      0.510085
  C      -2.804206     -0.451591      1.805752
  C      -2.828416     -1.812372      2.143349
  C      -2.079231     -2.382156      3.277635
  O      -2.593191     -3.390158      3.939962
  C      -0.813938     -1.915208      3.735631
  F      -0.375993     -2.618193      4.837268
  S       0.187369     -0.756365      3.119447
  C      -7.350866     -5.343634      3.308218
  C      -8.323806     -6.343410      3.463267
  C      -9.645802     -6.045987      3.759293
  C      -9.975819     -4.702650      3.922479
  F     -11.253784     -4.384425      4.236048
  C      -9.051577     -3.687930      3.796496
  C      -7.705232     -3.969040      3.470719
  C      -6.731245     -2.899864      3.348235
  O      -5.451744     -3.187012      3.433730
  C      -7.012263     -1.514368      3.120356
  F      -5.868042     -0.767370      3.190593
  S      -8.410151     -0.722778      2.745553
  C      -2.022297     -5.364486      5.920710
  C      -0.803269     -6.006678      6.321308
  C      -0.003212     -5.531017      7.337115
  C      -0.390650     -4.381071      8.034193
  F       0.424694     -3.896894      9.007487
  C      -1.567211     -3.747287      7.752022
  C      -2.427377     -4.229299      6.729220
  C      -3.700867     -3.615279      6.562235
  O      -4.483626     -3.832543      5.586805
  C      -4.338924     -2.740962      7.595175
  F      -5.112751     -1.806644      6.997485
  S      -4.337512     -2.890763      9.208375
  H      -5.222556     -2.852046     -0.056983
  H      -5.192123     -0.396676     -0.641791
  H      -2.140465      0.238618      2.320933
  H      -8.030795     -7.386878      3.360754
  H     -10.396902     -6.824663      3.880196
  H      -9.357621     -2.653866      3.938269
  H      -0.452945     -6.883083      5.788296
  H       0.936852     -6.025344      7.582441
  H      -1.842151     -2.863464      8.319557
  N      -5.219052     -6.105323      4.239114
  H      -5.866385     -5.777571      4.973387
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.578391580972
  N      -3.684452     -4.078775      1.701028
  C      -2.715890     -4.718231      0.809823
  C      -2.284533     -6.008470      1.469440
  N      -3.437921     -6.493333      2.243270
  C      -4.555129     -6.859323      1.352605
  C      -5.884780     -6.898512      2.081406
  N      -6.017008     -5.769176      3.017547
  Mo     -4.138028     -4.602098      3.579455
  N      -2.715599     -5.837972      4.861926
  C      -2.236368     -7.095817      4.297230
  C      -3.079624     -7.597236      3.148913
  H      -2.204859     -7.883203      5.070249
  H      -1.194894     -6.968336      3.945291
  H      -4.010618     -8.040277      3.517744
  H      -2.522140     -8.364359      2.584777
  H      -6.679313     -6.819945      1.328030
  H      -6.025206     -7.841419      2.630446
  H      -4.601108     -6.115640      0.552447
  H      -4.360466     -7.843966      0.892080
  H      -1.843825     -4.061157      0.658925
  H      -3.152160     -4.886859     -0.193417
  H      -1.464167     -5.822751      2.173753
  H      -1.956936     -6.768136      0.738374
  C      -3.717729     -2.664188      1.447237
  C      -4.590411     -2.157100      0.487212
  C      -4.570495     -0.800205      0.153539
  C      -3.665694      0.012478      0.821950
  F      -3.626396      1.334856      0.517180
  C      -2.801200     -0.459542      1.801017
  C      -2.832601     -1.820054      2.140228
  C      -2.074555     -2.396297      3.265842
  O      -2.590412     -3.395967      3.940018
  C      -0.797873     -1.941774      3.704845
  F      -0.354661     -2.641503      4.806447
  S       0.208104     -0.797481      3.069485
  C      -7.356866     -5.346294      3.298697
  C      -8.331065     -6.345685      3.444192
  C      -9.654765     -6.047378      3.733438
  C      -9.984310     -4.704394      3.898890
  F     -11.263266     -4.385429      4.207116
  C      -9.058111     -3.690025      3.780295
  C      -7.710822     -3.972463      3.460805
  C      -6.733865     -2.903721      3.346050
  O      -5.457312     -3.189495      3.456830
  C      -7.014687     -1.520676      3.103744
  F      -5.876268     -0.768026      3.195894
  S      -8.408443     -0.738696      2.694639
  C      -2.015979     -5.369245      5.923062
  C      -0.798608     -6.013876      6.325973
  C       0.008751     -5.530089      7.331567
  C      -0.370065     -4.369624      8.016872
  F       0.453693     -3.876901      8.978702
  C      -1.546139     -3.735135      7.735511
  C      -2.415336     -4.226456      6.724557
  C      -3.693139     -3.621132      6.565081
  O      -4.484945     -3.854149      5.600063
  C      -4.325424     -2.740309      7.596648
  F      -5.122471     -1.826029      6.997264
  S      -4.297267     -2.862743      9.212258
  H      -5.273970     -2.840312     -0.016952
  H      -5.232336     -0.383590     -0.603984
  H      -2.122066      0.224638      2.304207
  H      -8.037590     -7.388855      3.340003
  H     -10.407422     -6.825495      3.848019
  H      -9.363583     -2.656181      3.923771
  H      -0.456011     -6.897873      5.800406
  H       0.948158     -6.025262      7.577464
  H      -1.814191     -2.844325      8.295250
  N      -5.236412     -6.105508      4.245408
  H      -5.896890     -5.781135      4.969751
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.579255049565
  N      -3.707617     -4.080272      1.707169
  C      -2.700814     -4.700650      0.840975
  C      -2.275961     -5.992605      1.501097
  N      -3.438603     -6.480691      2.261410
  C      -4.546262     -6.844737      1.356519
  C      -5.880058     -6.894943      2.076462
  N      -6.020427     -5.771685      3.017335
  Mo     -4.139115     -4.607397      3.588735
  N      -2.711807     -5.846475      4.870251
  C      -2.243712     -7.109689      4.310628
  C      -3.088616     -7.596454      3.157557
  H      -2.224953     -7.897248      5.083915
  H      -1.199260     -6.995023      3.963321
  H      -4.023370     -8.035305      3.521653
  H      -2.536484     -8.361104      2.585384
  H      -6.670068     -6.814182      1.318567
  H      -6.020998     -7.841967      2.618581
  H      -4.587946     -6.095063      0.561982
  H      -4.342394     -7.825625      0.892358
  H      -1.831099     -4.033877      0.722801
  H      -3.106987     -4.863591     -0.175513
  H      -1.464166     -5.810829      2.216055
  H      -1.940675     -6.750470      0.771836
  C      -3.742082     -2.664440      1.457990
  C      -4.627723     -2.150979      0.513412
  C      -4.602466     -0.794442      0.179046
  C      -3.679254      0.010962      0.831582
  F      -3.633960      1.332898      0.524493
  C      -2.802343     -0.467114      1.796647
  C      -2.839359     -1.827452      2.137058
  C      -2.071775     -2.409493      3.253552
  O      -2.587204     -3.402099      3.939043
  C      -0.784535     -1.965881      3.673060
  F      -0.335134     -2.661109      4.775034
  S       0.224833     -0.836304      3.017178
  C      -7.362588     -5.348049      3.287551
  C      -8.339036     -6.346223      3.422018
  C      -9.664246     -6.045951      3.704016
  C      -9.992246     -4.703224      3.872823
  F     -11.271939     -4.382631      4.175643
  C      -9.063189     -3.689970      3.762568
  C      -7.715220     -3.974811      3.449519
  C      -6.734373     -2.907046      3.343934
  O      -5.461836     -3.191299      3.481406
  C      -7.014367     -1.526088      3.087536
  F      -5.883377     -0.767273      3.207320
  S      -8.401634     -0.754853      2.638240
  C      -2.008652     -5.374572      5.925793
  C      -0.793336     -6.022056      6.331526
  C       0.021687     -5.529718      7.326147
  C      -0.347956     -4.358123      7.998510
  F       0.484822     -3.856287      8.947716
  C      -1.523662     -3.723044      7.718135
  C      -2.402354     -4.224240      6.720081
  C      -3.685107     -3.628857      6.569175
  O      -4.485745     -3.877745      5.614802
  C      -4.312051     -2.743193      7.600462
  F      -5.137427     -1.853016      7.001837
  S      -4.252044     -2.835318      9.217620
  H      -5.323417     -2.830398      0.020741
  H      -5.273081     -0.372437     -0.567803
  H      -2.109415      0.211672      2.288342
  H      -8.045972     -7.389281      3.315573
  H     -10.419222     -6.822853      3.811296
  H      -9.367396     -2.656303      3.908623
  H      -0.459153     -6.914164      5.814160
  H       0.960316     -6.025827      7.572881
  H      -1.784452     -2.824857      8.269311
  N      -5.254170     -6.105992      4.252962
  H      -5.923737     -5.784271      4.970195
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.580230014010
  N      -3.730665     -4.082346      1.713788
  C      -2.687200     -4.683546      0.873191
  C      -2.267940     -5.977412      1.532961
  N      -3.438940     -6.469018      2.280773
  C      -4.537101     -6.831778      1.362104
  C      -5.874914     -6.892501      2.073044
  N      -6.023430     -5.774534      3.017689
  Mo     -4.139316     -4.613928      3.599192
  N      -2.707035     -5.855599      4.879242
  C      -2.249796     -7.123978      4.324641
  C      -3.096234     -7.596396      3.167113
  H      -2.243500     -7.911577      5.098119
  H      -1.202610     -7.021758      3.981969
  H      -4.034255     -8.031694      3.526805
  H      -2.549092     -8.357977      2.586615
  H      -6.660273     -6.810026      1.310490
  H      -6.016557     -7.843181      2.608826
  H      -4.574611     -6.076432      0.573004
  H      -4.323793     -7.809022      0.894899
  H      -1.820747     -4.007707      0.786260
  H      -3.064312     -4.840512     -0.155129
  H      -1.464154     -5.799700      2.257697
  H      -1.925670     -6.733338      0.805122
  C      -3.767751     -2.665617      1.468886
  C      -4.666593     -2.146141      0.540227
  C      -4.637842     -0.789704      0.206106
  C      -3.697809      0.009150      0.843181
  F      -3.648519      1.330939      0.534742
  C      -2.808031     -0.474596      1.793644
  C      -2.848716     -1.834990      2.134257
  C      -2.070076     -2.422731      3.240564
  O      -2.582700     -3.409698      3.936972
  C      -0.773000     -1.988565      3.639586
  F      -0.315714     -2.678554      4.741733
  S       0.237676     -0.872992      2.962095
  C      -7.367676     -5.348774      3.275003
  C      -8.347528     -6.344716      3.396933
  C      -9.674207     -6.041119      3.670096
  C      -9.999685     -4.698403      3.842101
  F     -11.280124     -4.375002      4.138086
  C      -9.066737     -3.687192      3.741253
  C      -7.718067     -3.975809      3.436255
  C      -6.732361     -2.909699      3.341812
  O      -5.465021     -3.192684      3.507364
  C      -7.010567     -1.530315      3.072089
  F      -5.888872     -0.765067      3.225156
  S      -8.388275     -0.770681      2.576828
  C      -2.000395     -5.380373      5.929198
  C      -0.787411     -6.030931      6.338201
  C       0.035631     -5.529599      7.321078
  C      -0.324254     -4.346313      7.979292
  F       0.518090     -3.834932      8.914759
  C      -1.499622     -3.710641      7.699951
  C      -2.388198     -4.222243      6.715827
  C      -3.676211     -3.637642      6.574243
  O      -4.485279     -3.902668      5.630619
  C      -4.298234     -2.748486      7.606051
  F      -5.155269     -1.885581      7.010614
  S      -4.202995     -2.808057      9.223490
  H      -5.373219     -2.822193      0.058451
  H      -5.317494     -0.362659     -0.529736
  H      -2.102394      0.199318      2.273991
  H      -8.055797     -7.387946      3.288552
  H     -10.432357     -6.816045      3.769050
  H      -9.369049     -2.653501      3.889729
  H      -0.462197     -6.931623      5.829903
  H       0.973353     -6.026754      7.568955
  H      -1.752764     -2.804626      8.241673
  N      -5.272580     -6.107371      4.259845
  H      -5.948984     -5.785845      4.970715
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.581237156963
  N      -3.753153     -4.085045      1.720749
  C      -2.675146     -4.667156      0.905816
  C      -2.260653     -5.962999      1.564629
  N      -3.439122     -6.458220      2.301204
  C      -4.527797     -6.820513      1.369229
  C      -5.869422     -6.891029      2.070890
  N      -6.025826     -5.777738      3.018553
  Mo     -4.138707     -4.621365      3.610808
  N      -2.701176     -5.864964      4.888671
  C      -2.254418     -7.138196      4.339000
  C      -3.102583     -7.596748      3.177598
  H      -2.260010     -7.925710      5.112591
  H      -1.204822     -7.047917      4.000711
  H      -4.043371     -8.029053      3.533430
  H      -2.560189     -8.354804      2.588596
  H      -6.649963     -6.807127      1.303535
  H      -6.012151     -7.844910      2.600904
  H      -4.561221     -6.060049      0.585181
  H      -4.304884     -7.794338      0.899780
  H      -1.812640     -3.983114      0.848088
  H      -3.024762     -4.818015     -0.132856
  H      -1.464176     -5.789414      2.298159
  H      -1.912265     -6.716994      0.837877
  C      -3.794310     -2.667770      1.479608
  C      -4.706486     -2.142954      0.567044
  C      -4.675997     -0.786465      0.233738
  C      -3.720871      0.006891      0.855800
  F      -3.669537      1.328753      0.546626
  C      -2.818035     -0.481764      1.791459
  C      -2.860508     -1.842377      2.131576
  C      -2.069455     -2.435483      3.226687
  O      -2.576966     -3.418304      3.933356
  C      -0.763285     -2.009296      3.604253
  F      -0.296497     -2.693149      4.706455
  S       0.246398     -0.906642      2.904413
  C      -7.371890     -5.348535      3.261030
  C      -8.356051     -6.341319      3.369378
  C      -9.684116     -6.033170      3.632254
  C     -10.006203     -4.690237      3.807031
  F     -11.287325     -4.362912      4.094974
  C      -9.068508     -3.681896      3.716182
  C      -7.719178     -3.975491      3.420549
  C      -6.727774     -2.911486      3.339708
  O      -5.466929     -3.193289      3.534883
  C      -7.003413     -1.532909      3.058678
  F      -5.893923     -0.760790      3.252837
  S      -8.367674     -0.785440      2.511732
  C      -1.991293     -5.386534      5.933137
  C      -0.780962     -6.040430      6.345921
  C       0.050211     -5.529983      7.316578
  C      -0.299544     -4.334737      7.959753
  F       0.552689     -3.813690      8.880662
  C      -1.474567     -3.698451      7.681476
  C      -2.373208     -4.220701      6.711997
  C      -3.666682     -3.647660      6.580455
  O      -4.483624     -3.928427      5.647346
  C      -4.284161     -2.756363      7.613662
  F      -5.175056     -1.923310      7.023953
  S      -4.151638     -2.781743      9.229875
  H      -5.422779     -2.816231      0.095599
  H      -5.364862     -0.354990     -0.490990
  H      -2.100863      0.187987      2.260588
  H      -8.066412     -7.384975      3.259632
  H     -10.446133     -6.805416      3.722205
  H      -9.368395     -2.648008      3.866815
  H      -0.465063     -6.949893      5.847288
  H       0.986900     -6.028274      7.565869
  H      -1.719800     -2.784362      8.213038
  N      -5.290915     -6.109345      4.268221
  H      -5.974819     -5.786650      4.971362
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.582333599033
  N      -3.775449     -4.089084      1.728121
  C      -2.664680     -4.651713      0.938676
  C      -2.253859     -5.949496      1.596057
  N      -3.439047     -6.448601      2.322280
  C      -4.518133     -6.811356      1.377589
  C      -5.863231     -6.891006      2.070054
  N      -6.027311     -5.781734      3.020111
  Mo     -4.137529     -4.629386      3.623234
  N      -2.694471     -5.874058      4.898556
  C      -2.258078     -7.152074      4.353825
  C      -3.108065     -7.597523      3.189143
  H      -2.275064     -7.939278      5.127587
  H      -1.206370     -7.073392      4.019636
  H      -4.051373     -8.026945      3.541597
  H      -2.570243     -8.352145      2.592056
  H      -6.638968     -6.806046      1.297940
  H      -6.007163     -7.847602      2.595022
  H      -4.547809     -6.046524      0.597994
  H      -4.285461     -7.782063      0.906821
  H      -1.806944     -3.960031      0.908416
  H      -2.988174     -4.796284     -0.109118
  H      -1.464238     -5.779676      2.337621
  H      -1.899683     -6.701528      0.870235
  C      -3.822214     -2.671376      1.490763
  C      -4.748899     -2.141774      0.595656
  C      -4.718556     -0.785034      0.263889
  C      -3.749162      0.003667      0.870391
  F      -3.697872      1.325872      0.561263
  C      -2.832167     -0.489281      1.790084
  C      -2.874424     -1.850323      2.128960
  C      -2.069553     -2.448337      3.211954
  O      -2.570027     -3.428304      3.928326
  C      -0.755001     -2.028846      3.567061
  F      -0.276762     -2.706484      4.668509
  S       0.251165     -0.937450      2.844677
  C      -7.375032     -5.347581      3.244987
  C      -8.364275     -6.336317      3.338821
  C      -9.693786     -6.022485      3.589219
  C     -10.011868     -4.679051      3.765200
  F     -11.293797     -4.346607      4.042817
  C      -9.068683     -3.674342      3.684790
  C      -7.718527     -3.974025      3.400888
  C      -6.720803     -2.912372      3.337603
  O      -5.467876     -3.193490      3.563908
  C      -6.992998     -1.533162      3.050246
  F      -5.898317     -0.754972      3.291833
  S      -8.339633     -0.796584      2.449223
  C      -1.981234     -5.392557      5.937401
  C      -0.773963     -6.050225      6.354513
  C       0.065441     -5.530843      7.312632
  C      -0.273657     -4.323522      7.940179
  F       0.588721     -3.793208      8.846049
  C      -1.448094     -3.686260      7.662883
  C      -2.356830     -4.218891      6.708334
  C      -3.655403     -3.657275      6.587077
  O      -4.479845     -3.953126      5.664356
  C      -4.268190     -2.764096      7.621991
  F      -5.191830     -1.960984      7.039683
  S      -4.099128     -2.755403      9.235452
  H      -5.474278     -2.812788      0.134780
  H      -5.417648     -0.349528     -0.448685
  H      -2.104200      0.176980      2.247627
  H      -8.077297     -7.380696      3.229156
  H     -10.460221     -6.791429      3.669693
  H      -9.365789     -2.639982      3.836416
  H      -0.467685     -6.968585      5.866130
  H       1.000883     -6.030561      7.563569
  H      -1.685112     -2.763959      8.183762
  N      -5.309653     -6.111538      4.277969
  H      -6.002549     -5.788952      4.972343
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.583151043290
  N      -3.798194     -4.094783      1.736156
  C      -2.654763     -4.635627      0.973274
  C      -2.247113     -5.935558      1.628873
  N      -3.439143     -6.439400      2.343905
  C      -4.508155     -6.802709      1.386405
  C      -5.856611     -6.891582      2.069393
  N      -6.028386     -5.786452      3.022127
  Mo     -4.136897     -4.637375      3.636065
  N      -2.687797     -5.882417      4.908676
  C      -2.261850     -7.165313      4.368977
  C      -3.113755     -7.598347      3.201434
  H      -2.289739     -7.951886      5.143078
  H      -1.208325     -7.098049      4.038457
  H      -4.059552     -8.024701      3.550737
  H      -2.580424     -8.349766      2.596760
  H      -6.627459     -6.805395      1.292544
  H      -6.001755     -7.850861      2.589255
  H      -4.534310     -6.033557      0.611289
  H      -4.265473     -7.770192      0.914450
  H      -1.803068     -3.935966      0.971250
  H      -2.951412     -4.772911     -0.083216
  H      -1.465071     -5.769100      2.378975
  H      -1.886032     -6.685153      0.904105
  C      -3.851462     -2.676673      1.502735
  C      -4.793162     -2.142645      0.626095
  C      -4.763600     -0.785627      0.295967
  C      -3.779901     -0.001297      0.885761
  F      -3.729482      1.321282      0.576783
  C      -2.848067     -0.498251      1.788416
  C      -2.889498     -1.859757      2.126073
  C      -2.070095     -2.462590      3.196045
  O      -2.563156     -3.439324      3.922523
  C      -0.747190     -2.050049      3.527473
  F      -0.256465     -2.721699      4.627351
  S       0.254117     -0.969680      2.782074
  C      -7.377690     -5.346424      3.227465
  C      -8.372130     -6.330734      3.306248
  C      -9.703203     -6.010790      3.542228
  C     -10.017180     -4.666695      3.718008
  F     -11.300137     -4.328570      3.983209
  C      -9.068310     -3.665896      3.648514
  C      -7.717137     -3.971978      3.378220
  C      -6.713023     -2.912773      3.335699
  O      -5.468986     -3.194450      3.593839
  C      -6.980878     -1.531798      3.047477
  F      -5.901990     -0.749546      3.337714
  S      -8.307337     -0.802480      2.396123
  C      -1.970503     -5.397812      5.941378
  C      -0.766190     -6.059085      6.362619
  C       0.081499     -5.531017      7.308014
  C      -0.246946     -4.312075      7.920022
  F       0.625580     -3.772982      8.810688
  C      -1.420884     -3.673844      7.643996
  C      -2.339588     -4.216538      6.704512
  C      -3.642983     -3.666248      6.593832
  O      -4.474661     -3.976944      5.681605
  C      -4.250912     -2.770942      7.630276
  F      -5.204049     -1.995927      7.056146
  S      -4.048105     -2.729955      9.239763
  H      -5.527738     -2.811556      0.176662
  H      -5.473672     -0.346171     -0.403364
  H      -2.109497      0.164793      2.233704
  H      -8.087980     -7.376004      3.197847
  H     -10.474183     -6.776192      3.612748
  H      -9.362653     -2.630885      3.799930
  H      -0.469449     -6.986100      5.884648
  H       1.015768     -6.032115      7.560425
  H      -1.649850     -2.743663      8.154266
  N      -5.328668     -6.113856      4.288795
  H      -6.031060     -5.792975      4.974308
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.584293198238
  N      -3.808954     -4.092092      1.743947
  C      -2.648400     -4.628169      0.999483
  C      -2.249419     -5.931408      1.650690
  N      -3.444205     -6.433244      2.366387
  C      -4.505040     -6.802884      1.400390
  C      -5.853096     -6.898480      2.077530
  N      -6.031367     -5.792183      3.023940
  Mo     -4.137755     -4.646671      3.653409
  N      -2.680604     -5.893886      4.920714
  C      -2.262134     -7.178364      4.383734
  C      -3.117845     -7.599592      3.215474
  H      -2.298646     -7.965520      5.156892
  H      -1.207283     -7.120838      4.056055
  H      -4.063578     -8.026280      3.564764
  H      -2.588662     -8.345637      2.601236
  H      -6.620828     -6.817097      1.297059
  H      -5.998208     -7.857652      2.597888
  H      -4.529479     -6.032892      0.626476
  H      -4.252690     -7.768985      0.931170
  H      -1.795636     -3.930523      1.014713
  H      -2.930158     -4.758703     -0.061583
  H      -1.466527     -5.774721      2.401753
  H      -1.894431     -6.681786      0.924012
  C      -3.869880     -2.676297      1.508478
  C      -4.816564     -2.140441      0.637745
  C      -4.791661     -0.782291      0.313415
  C      -3.807241      0.002815      0.901640
  F      -3.761855      1.326676      0.597087
  C      -2.869840     -0.495088      1.798022
  C      -2.906785     -1.857973      2.129608
  C      -2.077682     -2.465101      3.188629
  O      -2.557903     -3.446554      3.915819
  C      -0.749845     -2.053571      3.503367
  F      -0.250866     -2.713212      4.606850
  S       0.245819     -0.982218      2.738359
  C      -7.381323     -5.344922      3.209020
  C      -8.381588     -6.323833      3.276587
  C      -9.713584     -5.995333      3.496320
  C     -10.021142     -4.649479      3.667695
  F     -11.304388     -4.302864      3.919696
  C      -9.065304     -3.654050      3.606599
  C      -7.713613     -3.969086      3.351599
  C      -6.703063     -2.912403      3.331682
  O      -5.469372     -3.190355      3.628204
  C      -6.971604     -1.530787      3.042554
  F      -5.913030     -0.740741      3.380760
  S      -8.274495     -0.815340      2.331420
  C      -1.960301     -5.405760      5.947027
  C      -0.758242     -6.070068      6.372753
  C       0.100725     -5.529910      7.299923
  C      -0.213919     -4.295577      7.890033
  F       0.672729     -3.743221      8.757757
  C      -1.388146     -3.657546      7.616671
  C      -2.320879     -4.215039      6.699702
  C      -3.631510     -3.682724      6.606264
  O      -4.471875     -4.009336      5.707977
  C      -4.235649     -2.795548      7.654691
  F      -5.243530     -2.073355      7.104588
  S      -3.976432     -2.708296      9.254590
  H      -5.551488     -2.809388      0.189157
  H      -5.507032     -0.341555     -0.379694
  H      -2.130404      0.167673      2.242442
  H      -8.100780     -7.370300      3.171461
  H     -10.490585     -6.755344      3.557409
  H      -9.356286     -2.617801      3.754329
  H      -0.474300     -7.007913      5.908227
  H       1.033854     -6.032053      7.553993
  H      -1.605827     -2.716378      8.111170
  N      -5.349594     -6.115836      4.301379
  H      -6.056741     -5.788309      4.978697
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.585160818381
  N      -3.825263     -4.092287      1.750112
  C      -2.650361     -4.625062      1.022035
  C      -2.250730     -5.930090      1.670423
  N      -3.445436     -6.432626      2.387799
  C      -4.499777     -6.807409      1.414483
  C      -5.849188     -6.907004      2.086328
  N      -6.033052     -5.799871      3.030616
  Mo     -4.137578     -4.656260      3.669729
  N      -2.675342     -5.903239      4.935314
  C      -2.261101     -7.189373      4.400621
  C      -3.118340     -7.603588      3.232312
  H      -2.305261     -7.977599      5.172422
  H      -1.204552     -7.138774      4.077606
  H      -4.064084     -8.030584      3.581285
  H      -2.591402     -8.346821      2.612866
  H      -6.613917     -6.828577      1.302569
  H      -5.995943     -7.865853      2.606491
  H      -4.522255     -6.036277      0.641559
  H      -4.238851     -7.771675      0.946659
  H      -1.799697     -3.924789      1.050283
  H      -2.918731     -4.752117     -0.042797
  H      -1.466320     -5.776850      2.420696
  H      -1.899063     -6.681373      0.943287
  C      -3.891182     -2.677781      1.515055
  C      -4.846003     -2.138863      0.655780
  C      -4.830872     -0.777132      0.345071
  C      -3.847941      0.008549      0.934315
  F      -3.813167      1.335492      0.642866
  C      -2.900554     -0.492292      1.819231
  C      -2.927188     -1.858178      2.135821
  C      -2.083270     -2.470730      3.180431
  O      -2.548446     -3.459722      3.905087
  C      -0.751580     -2.056667      3.476835
  F      -0.236345     -2.711143      4.576006
  S       0.230754     -0.987530      2.692167
  C      -7.383934     -5.342449      3.191221
  C      -8.391364     -6.315314      3.244373
  C      -9.724663     -5.977243      3.440364
  C     -10.026319     -4.628985      3.603599
  F     -11.311448     -4.273117      3.833020
  C      -9.062841     -3.639991      3.557361
  C      -7.708838     -3.964826      3.327341
  C      -6.692254     -2.912310      3.330315
  O      -5.468925     -3.189481      3.664345
  C      -6.955597     -1.531275      3.030435
  F      -5.913394     -0.736432      3.405972
  S      -8.230853     -0.827902      2.259637
  C      -1.948786     -5.412052      5.955022
  C      -0.752197     -6.083408      6.388091
  C       0.119154     -5.532673      7.296726
  C      -0.176219     -4.280771      7.861019
  F       0.726452     -3.717876      8.704462
  C      -1.348779     -3.639201      7.588864
  C      -2.295700     -4.209910      6.695025
  C      -3.612010     -3.691620      6.616809
  O      -4.460975     -4.032535      5.731740
  C      -4.208507     -2.807793      7.674087
  F      -5.261194     -2.131854      7.148246
  S      -3.896756     -2.676945      9.261837
  H      -5.581391     -2.807317      0.206883
  H      -5.554992     -0.333447     -0.337066
  H      -2.161935      0.170619      2.265143
  H      -8.114959     -7.363480      3.145351
  H     -10.508286     -6.731487      3.488212
  H      -9.351298     -2.602160      3.698108
  H      -0.485409     -7.035797      5.943142
  H       1.047562     -6.040493      7.556942
  H      -1.553443     -2.685820      8.065448
  N      -5.373050     -6.117031      4.313181
  H      -6.092786     -5.797164      4.981212
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.586228876629
  N      -3.841500     -4.085294      1.750369
  C      -2.662113     -4.625790      1.034708
  C      -2.259110     -5.931319      1.681897
  N      -3.450837     -6.433704      2.405298
  C      -4.501142     -6.815727      1.427832
  C      -5.850253     -6.918670      2.097042
  N      -6.038254     -5.809068      3.038612
  Mo     -4.143160     -4.664350      3.685794
  N      -2.674375     -5.907448      4.947369
  C      -2.260029     -7.193299      4.413496
  C      -3.120361     -7.605197      3.248597
  H      -2.307875     -7.983647      5.183241
  H      -1.202383     -7.145000      4.094192
  H      -4.065058     -8.033111      3.599717
  H      -2.595398     -8.347628      2.626360
  H      -6.614201     -6.845559      1.312051
  H      -5.996769     -7.876183      2.619422
  H      -4.524589     -6.044217      0.655203
  H      -4.231821     -7.777919      0.961001
  H      -1.811626     -3.924360      1.065846
  H      -2.922648     -4.754720     -0.031741
  H      -1.469444     -5.779830      2.427164
  H      -1.913999     -6.684574      0.953868
  C      -3.900711     -2.673075      1.513619
  C      -4.841484     -2.130996      0.641309
  C      -4.823989     -0.767541      0.336327
  C      -3.855266      0.019206      0.945051
  F      -3.822040      1.347850      0.663000
  C      -2.918377     -0.483916      1.840526
  C      -2.942968     -1.851484      2.144540
  C      -2.093554     -2.467483      3.181861
  O      -2.545216     -3.469795      3.891592
  C      -0.762281     -2.046309      3.474244
  F      -0.237864     -2.700725      4.568730
  S       0.210359     -0.975398      2.680754
  C      -7.390182     -5.343143      3.175655
  C      -8.402504     -6.312485      3.213956
  C      -9.736566     -5.968741      3.391417
  C     -10.034473     -4.619446      3.554262
  F     -11.321238     -4.258277      3.767052
  C      -9.066007     -3.635018      3.524802
  C      -7.710067     -3.965121      3.312032
  C      -6.691062     -2.914434      3.337280
  O      -5.476175     -3.186753      3.705692
  C      -6.957097     -1.532838      3.038058
  F      -5.936978     -0.730930      3.456084
  S      -8.212110     -0.839555      2.225973
  C      -1.940428     -5.414533      5.960773
  C      -0.748452     -6.092839      6.399010
  C       0.136176     -5.531832      7.287960
  C      -0.138805     -4.263133      7.826004
  F       0.782176     -3.689496      8.641103
  C      -1.311352     -3.619008      7.558588
  C      -2.273069     -4.203320      6.690383
  C      -3.596784     -3.701886      6.630408
  O      -4.453251     -4.053585      5.756439
  C      -4.186177     -2.829678      7.702249
  F      -5.291330     -2.210936      7.213403
  S      -3.810807     -2.648379      9.271507
  H      -5.570106     -2.797477      0.178536
  H      -5.540872     -0.322626     -0.352553
  H      -2.187684      0.178884      2.299518
  H      -8.128843     -7.361546      3.116819
  H     -10.524823     -6.719041      3.425349
  H      -9.354250     -2.597256      3.665618
  H      -0.500026     -7.059869      5.975164
  H       1.059663     -6.045529      7.554554
  H      -1.503311     -2.654071      8.017053
  N      -5.396955     -6.118967      4.330894
  H      -6.123864     -5.814495      4.997903
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.587175006234
  N      -3.859418     -4.083529      1.752303
  C      -2.679036     -4.633326      1.043294
  C      -2.266052     -5.939048      1.689587
  N      -3.451321     -6.445142      2.420770
  C      -4.502869     -6.833215      1.444566
  C      -5.851372     -6.935625      2.115617
  N      -6.039411     -5.820502      3.055135
  Mo     -4.143334     -4.676749      3.699306
  N      -2.671524     -5.910353      4.959593
  C      -2.254310     -7.197769      4.426943
  C      -3.117519     -7.614024      3.266538
  H      -2.302874     -7.988893      5.196263
  H      -1.196132     -7.148063      4.110289
  H      -4.060734     -8.041679      3.621655
  H      -2.594545     -8.359316      2.645306
  H      -6.617095     -6.867266      1.332141
  H      -5.996776     -7.890169      2.643086
  H      -4.530409     -6.062555      0.670995
  H      -4.228427     -7.794194      0.978469
  H      -1.829493     -3.929662      1.072664
  H      -2.935222     -4.765229     -0.023923
  H      -1.470247     -5.783607      2.427534
  H      -1.924762     -6.692977      0.960542
  C      -3.919335     -2.673464      1.520246
  C      -4.858749     -2.127227      0.649939
  C      -4.853581     -0.758397      0.365828
  C      -3.897978      0.029930      0.991084
  F      -3.880977      1.363629      0.733784
  C      -2.957252     -0.477728      1.881139
  C      -2.966532     -1.849649      2.161244
  C      -2.100812     -2.471539      3.184098
  O      -2.534378     -3.491588      3.877627
  C      -0.770149     -2.039920      3.470584
  F      -0.229533     -2.706098      4.549087
  S       0.185867     -0.955420      2.676199
  C      -7.390507     -5.338635      3.162184
  C      -8.411877     -6.300204      3.183704
  C      -9.746035     -5.945257      3.333029
  C     -10.037064     -4.592894      3.485635
  F     -11.325619     -4.221145      3.670146
  C      -9.060535     -3.616916      3.474142
  C      -7.702554     -3.958224      3.290844
  C      -6.678566     -2.914117      3.334406
  O      -5.473567     -3.187517      3.737492
  C      -6.932224     -1.534364      3.012802
  F      -5.914926     -0.732393      3.437640
  S      -8.161098     -0.850372      2.154530
  C      -1.928189     -5.415013      5.966953
  C      -0.739473     -6.098616      6.407415
  C       0.156784     -5.528772      7.279470
  C      -0.100397     -4.247091      7.795342
  F       0.837500     -3.664634      8.583967
  C      -1.273924     -3.600783      7.533932
  C      -2.247361     -4.195964      6.687715
  C      -3.577267     -3.705821      6.640787
  O      -4.438263     -4.065701      5.773387
  C      -4.160811     -2.843357      7.721563
  F      -5.305856     -2.272235      7.266434
  S      -3.728849     -2.611987      9.269877
  H      -5.582514     -2.791631      0.176609
  H      -5.574413     -0.310538     -0.317027
  H      -2.237627      0.187043      2.354243
  H      -8.145838     -7.352177      3.095729
  H     -10.541148     -6.689153      3.352732
  H      -9.345743     -2.577155      3.607555
  H      -0.506434     -7.078445      6.004061
  H       1.076027     -6.047524      7.552160
  H      -1.456467     -2.626786      7.977431
  N      -5.417049     -6.125618      4.342292
  H      -6.149791     -5.839277      5.009120
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.588280203086
  N      -3.876672     -4.076572      1.743583
  C      -2.703480     -4.643282      1.038946
  C      -2.278107     -5.945925      1.689661
  N      -3.456565     -6.457920      2.424825
  C      -4.512306     -6.845934      1.451914
  C      -5.859370     -6.947997      2.126995
  N      -6.043606     -5.831402      3.073692
  Mo     -4.150061     -4.686691      3.705101
  N      -2.677243     -5.901956      4.960276
  C      -2.253440     -7.191577      4.429633
  C      -3.120991     -7.619794      3.277679
  H      -2.296089     -7.981701      5.200600
  H      -1.196546     -7.134263      4.111291
  H      -4.062556     -8.044395      3.639991
  H      -2.600714     -8.373246      2.662868
  H      -6.629561     -6.880467      1.348343
  H      -6.001125     -7.900856      2.657489
  H      -4.546043     -6.072758      0.680504
  H      -4.236313     -7.804123      0.980950
  H      -1.854273     -3.937446      1.056158
  H      -2.958795     -4.786444     -0.027277
  H      -1.478118     -5.780744      2.420882
  H      -1.935612     -6.699242      0.960451
  C      -3.917885     -2.668758      1.516771
  C      -4.824940     -2.116765      0.616460
  C      -4.806445     -0.747340      0.332082
  C      -3.871384      0.039429      0.986823
  F      -3.847188      1.374086      0.736436
  C      -2.956744     -0.473115      1.901268
  C      -2.973588     -1.845382      2.175581
  C      -2.110333     -2.468740      3.199116
  O      -2.534947     -3.508610      3.864962
  C      -0.786270     -2.024453      3.505270
  F      -0.243589     -2.716096      4.564865
  S       0.162534     -0.915994      2.737500
  C      -7.394433     -5.340307      3.162068
  C      -8.419085     -6.300123      3.171425
  C      -9.753553     -5.943749      3.307621
  C     -10.044688     -4.591271      3.461557
  F     -11.334963     -4.218453      3.634186
  C      -9.066512     -3.618195      3.464009
  C      -7.706663     -3.960516      3.292189
  C      -6.684219     -2.917963      3.344818
  O      -5.479990     -3.187488      3.761569
  C      -6.940497     -1.535963      3.030532
  F      -5.930824     -0.734033      3.472069
  S      -8.168882     -0.847749      2.175603
  C      -1.923583     -5.405438      5.963300
  C      -0.731835     -6.088724      6.395140
  C       0.172121     -5.512983      7.256721
  C      -0.077510     -4.227967      7.766088
  F       0.872768     -3.638667      8.534349
  C      -1.257001     -3.584812      7.518286
  C      -2.236396     -4.187001      6.686168
  C      -3.573681     -3.707809      6.649640
  O      -4.431898     -4.067003      5.777429
  C      -4.159280     -2.866748      7.740009
  F      -5.343580     -2.348878      7.322534
  S      -3.677754     -2.589231      9.266795
  H      -5.539360     -2.775245      0.121288
  H      -5.506763     -0.298259     -0.370886
  H      -2.251325      0.191249      2.395527
  H      -8.156884     -7.353508      3.086311
  H     -10.549890     -6.686917      3.318159
  H      -9.353408     -2.579210      3.601209
  H      -0.504357     -7.074132      6.001785
  H       1.091911     -6.032056      7.528488
  H      -1.438769     -2.608945      7.958515
  N      -5.428570     -6.137628      4.353927
  H      -6.160251     -5.871445      5.027717
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.589292783869
  N      -3.886601     -4.080295      1.739132
  C      -2.721059     -4.655589      1.032494
  C      -2.286433     -5.955179      1.691155
  N      -3.459682     -6.475585      2.426832
  C      -4.520159     -6.859748      1.458284
  C      -5.865166     -6.956298      2.136950
  N      -6.038005     -5.837478      3.091978
  Mo     -4.148955     -4.698979      3.707454
  N      -2.679917     -5.891142      4.954459
  C      -2.250759     -7.186121      4.429486
  C      -3.123872     -7.629795      3.286828
  H      -2.284191     -7.969872      5.207109
  H      -1.197043     -7.121086      4.103785
  H      -4.063628     -8.048628      3.659246
  H      -2.608336     -8.393177      2.679423
  H      -6.640480     -6.885005      1.364615
  H      -6.004971     -7.906362      2.672219
  H      -4.558793     -6.085111      0.688530
  H      -4.247318     -7.817471      0.984165
  H      -1.871329     -3.949885      1.037072
  H      -2.978557     -4.808339     -0.032131
  H      -1.486176     -5.777161      2.418677
  H      -1.937648     -6.706249      0.962267
  C      -3.923263     -2.674505      1.521776
  C      -4.821395     -2.118513      0.614402
  C      -4.808852     -0.746488      0.342023
  C      -3.885114      0.041233      1.011567
  F      -3.870113      1.378928      0.776624
  C      -2.974242     -0.474783      1.927066
  C      -2.983993     -1.849859      2.190721
  C      -2.113105     -2.476758      3.204415
  O      -2.527894     -3.533624      3.850425
  C      -0.791443     -2.025514      3.521937
  F      -0.240632     -2.750915      4.552161
  S       0.145996     -0.885298      2.790484
  C      -7.386929     -5.334682      3.167758
  C      -8.416711     -6.289569      3.174499
  C      -9.750975     -5.927578      3.293977
  C     -10.039559     -4.572820      3.432568
  F     -11.330460     -4.194235      3.587975
  C      -9.057492     -3.604427      3.437805
  C      -7.696765     -3.952731      3.284667
  C      -6.671796     -2.914381      3.340190
  O      -5.469375     -3.186190      3.766466
  C      -6.913389     -1.531840      3.012671
  F      -5.896226     -0.737678      3.450616
  S      -8.126532     -0.836286      2.143103
  C      -1.917166     -5.393202      5.954265
  C      -0.715511     -6.068137      6.366436
  C       0.188958     -5.491507      7.228855
  C      -0.068932     -4.216064      7.753928
  F       0.883114     -3.624197      8.518599
  C      -1.257895     -3.581670      7.523201
  C      -2.235259     -4.184349      6.691163
  C      -3.578124     -3.709023      6.656028
  O      -4.424979     -4.059768      5.766828
  C      -4.177183     -2.889779      7.746017
  F      -5.378308     -2.400613      7.342289
  S      -3.679365     -2.584287      9.263662
  H      -5.531663     -2.773578      0.109077
  H      -5.507099     -0.296413     -0.362425
  H      -2.281727      0.192424      2.434907
  H      -8.162496     -7.346136      3.102314
  H     -10.549350     -6.668822      3.304036
  H      -9.342311     -2.563612      3.566891
  H      -0.478168     -7.047898      5.964844
  H       1.116046     -6.003955      7.489274
  H      -1.448995     -2.613050      7.975400
  N      -5.423275     -6.152473      4.377527
  H      -6.148948     -5.894460      5.058789
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.590417166952
  N      -3.887360     -4.081300      1.730311
  C      -2.733547     -4.671118      1.017085
  C      -2.294052     -5.965377      1.682311
  N      -3.465003     -6.491518      2.413090
  C      -4.531304     -6.867707      1.451877
  C      -5.871189     -6.959690      2.140964
  N      -6.028447     -5.841041      3.107157
  Mo     -4.146648     -4.710231      3.700473
  N      -2.690112     -5.877768      4.938129
  C      -2.257360     -7.179242      4.419146
  C      -3.132510     -7.638070      3.282448
  H      -2.279706     -7.953553      5.205802
  H      -1.208211     -7.106424      4.082154
  H      -4.071913     -8.049202      3.663185
  H      -2.620632     -8.412011      2.684777
  H      -6.655230     -6.882531      1.378865
  H      -6.005201     -7.907530      2.681017
  H      -4.575712     -6.090740      0.684742
  H      -4.267011     -7.825844      0.972920
  H      -1.879536     -3.970871      1.003887
  H      -2.999696     -4.836361     -0.043954
  H      -1.496937     -5.775906      2.409738
  H      -1.935607     -6.712205      0.953116
  C      -3.911840     -2.676841      1.522140
  C      -4.794024     -2.114700      0.601368
  C      -4.771359     -0.743822      0.326345
  C      -3.850604      0.040381      1.004953
  F      -3.826700      1.378202      0.769760
  C      -2.954246     -0.480085      1.930511
  C      -2.973930     -1.855421      2.199802
  C      -2.112252     -2.484079      3.217396
  O      -2.524959     -3.554551      3.845672
  C      -0.795943     -2.029793      3.562492
  F      -0.250487     -2.790294      4.568228
  S       0.138219     -0.853362      2.890433
  C      -7.376362     -5.334636      3.189410
  C      -8.405706     -6.289547      3.212300
  C      -9.740526     -5.928851      3.330550
  C     -10.031684     -4.572676      3.447368
  F     -11.322916     -4.193666      3.597829
  C      -9.050496     -3.603754      3.436214
  C      -7.689310     -3.952035      3.288510
  C      -6.666814     -2.913128      3.337524
  O      -5.457589     -3.184517      3.749140
  C      -6.909514     -1.526138      3.026185
  F      -5.883888     -0.739723      3.458347
  S      -8.128836     -0.815252      2.179164
  C      -1.920462     -5.375437      5.936755
  C      -0.701989     -6.031216      6.322303
  C       0.196900     -5.455316      7.193341
  C      -0.083900     -4.200725      7.750665
  F       0.858905     -3.608538      8.527512
  C      -1.285316     -3.581934      7.537209
  C      -2.252993     -4.180819      6.693115
  C      -3.598954     -3.704884      6.653395
  O      -4.425142     -4.042478      5.738877
  C      -4.221794     -2.912693      7.740162
  F      -5.433484     -2.448769      7.339700
  S      -3.730762     -2.596710      9.259608
  H      -5.504041     -2.764283      0.088814
  H      -5.459442     -0.292253     -0.387257
  H      -2.268612      0.187183      2.447246
  H      -8.154973     -7.348257      3.156407
  H     -10.536312     -6.672694      3.355795
  H      -9.335351     -2.561107      3.552644
  H      -0.440107     -6.994769      5.898162
  H       1.137625     -5.952904      7.433735
  H      -1.495295     -2.628724      8.013293
  N      -5.414612     -6.169361      4.370559
  H      -6.133172     -5.902419      5.054912
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.591381426583
  N      -3.882848     -4.088332      1.724834
  C      -2.733386     -4.677589      1.006419
  C      -2.296871     -5.968184      1.679398
  N      -3.470911     -6.497657      2.403099
  C      -4.536653     -6.869540      1.443314
  C      -5.872799     -6.956529      2.137367
  N      -6.013331     -5.838627      3.110664
  Mo     -4.142431     -4.717697      3.695049
  N      -2.698045     -5.865346      4.919062
  C      -2.264209     -7.172081      4.409778
  C      -3.140025     -7.640740      3.277345
  H      -2.277035     -7.933976      5.207536
  H      -1.219638     -7.096955      4.060070
  H      -4.078785     -8.046657      3.664806
  H      -2.630226     -8.419191      2.684382
  H      -6.662917     -6.871426      1.382879
  H      -6.006073     -7.902212      2.681049
  H      -4.581142     -6.092002      0.677052
  H      -4.279012     -7.829900      0.964765
  H      -1.875510     -3.982792      0.983648
  H      -3.006826     -4.849765     -0.051791
  H      -1.506711     -5.772419      2.412243
  H      -1.928594     -6.712075      0.951654
  C      -3.903169     -2.683869      1.522544
  C      -4.789339     -2.116579      0.606937
  C      -4.763374     -0.747206      0.330647
  C      -3.832058      0.033499      1.001489
  F      -3.802034      1.370740      0.761873
  C      -2.934586     -0.489628      1.921949
  C      -2.960485     -1.865407      2.197348
  C      -2.104516     -2.497309      3.211115
  O      -2.518918     -3.570127      3.835771
  C      -0.786877     -2.048950      3.567909
  F      -0.242920     -2.833893      4.554908
  S       0.144633     -0.849322      2.938995
  C      -7.361431     -5.332198      3.207631
  C      -8.387251     -6.287699      3.262250
  C      -9.722935     -5.928328      3.383172
  C     -10.017005     -4.570622      3.465152
  F     -11.307901     -4.190224      3.611518
  C      -9.037546     -3.599827      3.424105
  C      -7.676375     -3.948172      3.280336
  C      -6.654501     -2.906607      3.323649
  O      -5.442344     -3.178193      3.722541
  C      -6.898890     -1.515339      3.029469
  F      -5.871752     -0.734063      3.468190
  S      -8.117726     -0.793649      2.191825
  C      -1.924791     -5.358019      5.915320
  C      -0.689876     -5.991746      6.275729
  C       0.198423     -5.422703      7.163361
  C      -0.113833     -4.197543      7.764136
  F       0.809780     -3.612760      8.570047
  C      -1.326550     -3.596091      7.563356
  C      -2.279107     -4.184384      6.695667
  C      -3.625751     -3.708310      6.650702
  O      -4.429615     -4.027399      5.708501
  C      -4.271640     -2.937799      7.733418
  F      -5.485299     -2.485438      7.325688
  S      -3.805676     -2.634030      9.265056
  H      -5.505577     -2.763443      0.099551
  H      -5.454779     -0.293504     -0.378481
  H      -2.244667      0.176454      2.434664
  H      -8.136702     -7.347498      3.227545
  H     -10.515115     -6.674576      3.433111
  H      -9.322159     -2.554629      3.516140
  H      -0.397926     -6.930377      5.817394
  H       1.154056     -5.901916      7.380383
  H      -1.559668     -2.665084      8.071623
  N      -5.399543     -6.179450      4.381736
  H      -6.108677     -5.888724      5.067243
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.592063659904
  N      -3.874537     -4.093164      1.723523
  C      -2.724448     -4.678458      1.002580
  C      -2.295285     -5.968281      1.677339
  N      -3.474718     -6.493998      2.397814
  C      -4.537564     -6.866719      1.436676
  C      -5.871463     -6.951878      2.134608
  N      -6.001853     -5.836703      3.111123
  Mo     -4.138751     -4.720854      3.694580
  N      -2.704028     -5.861372      4.908885
  C      -2.272851     -7.170380      4.406700
  C      -3.146161     -7.638825      3.272977
  H      -2.283791     -7.924410      5.211236
  H      -1.229906     -7.099903      4.050948
  H      -4.086247     -8.042592      3.660076
  H      -2.635642     -8.415739      2.679730
  H      -6.665471     -6.859925      1.384897
  H      -6.006825     -7.897377      2.677887
  H      -4.579492     -6.089916      0.669723
  H      -4.282932     -7.829278      0.961211
  H      -1.862965     -3.988581      0.977589
  H      -3.003787     -4.851574     -0.053902
  H      -1.509718     -5.775173      2.415661
  H      -1.924858     -6.712955      0.951477
  C      -3.896351     -2.687682      1.521916
  C      -4.793249     -2.117599      0.617676
  C      -4.767524     -0.749267      0.340947
  C      -3.825059      0.028957      1.000986
  F      -3.792234      1.365429      0.756626
  C      -2.921058     -0.494880      1.913291
  C      -2.948388     -1.871105      2.190840
  C      -2.095998     -2.505748      3.201624
  O      -2.511987     -3.574274      3.831041
  C      -0.775008     -2.063425      3.559583
  F      -0.235301     -2.848715      4.549520
  S       0.157381     -0.859220      2.943523
  C      -7.351032     -5.330355      3.217613
  C      -8.370643     -6.287881      3.305815
  C      -9.707396     -5.931166      3.431039
  C     -10.004788     -4.573090      3.479230
  F     -11.295627     -4.192092      3.623159
  C      -9.028715     -3.599500      3.407081
  C      -7.667055     -3.945820      3.263370
  C      -6.645787     -2.900297      3.305293
  O      -5.433451     -3.170312      3.696145
  C      -6.894627     -1.505944      3.026593
  F      -5.872070     -0.726191      3.480440
  S      -8.108732     -0.779543      2.185874
  C      -1.930153     -5.349928      5.902881
  C      -0.685608     -5.969266      6.249866
  C       0.196505     -5.406432      7.147552
  C      -0.135523     -4.200037      7.774561
  F       0.774644     -3.621360      8.600128
  C      -1.353542     -3.608595      7.578336
  C      -2.298337     -4.189850      6.696627
  C      -3.643684     -3.714009      6.649127
  O      -4.434305     -4.016245      5.689699
  C      -4.304820     -2.957979      7.734178
  F      -5.513416     -2.502170      7.314333
  S      -3.866144     -2.675688      9.278729
  H      -5.515031     -2.764897      0.118583
  H      -5.466463     -0.293396     -0.359402
  H      -2.223052      0.168819      2.418442
  H      -8.114411     -7.346782      3.290993
  H     -10.495645     -6.679233      3.505598
  H      -9.315191     -2.553019      3.473110
  H      -0.375141     -6.888957      5.766129
  H       1.161566     -5.873151      7.347958
  H      -1.597960     -2.690314      8.103807
  N      -5.395296     -6.181400      4.382041
  H      -6.098967     -5.861969      5.061997
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.592588570074
  N      -3.871666     -4.096141      1.721702
  C      -2.718609     -4.674354      0.999574
  C      -2.293278     -5.964734      1.673714
  N      -3.475741     -6.484260      2.397539
  C      -4.536546     -6.862631      1.435443
  C      -5.868702     -6.947316      2.137746
  N      -5.993066     -5.835058      3.116142
  Mo     -4.135208     -4.720084      3.698775
  N      -2.704411     -5.858523      4.903113
  C      -2.275185     -7.167339      4.404922
  C      -3.147001     -7.632812      3.270447
  H      -2.286079     -7.918111      5.212364
  H      -1.232475     -7.103180      4.046708
  H      -4.087963     -8.037300      3.655198
  H      -2.634722     -8.405293      2.673803
  H      -6.666067     -6.849985      1.392213
  H      -6.007099     -7.893967      2.678221
  H      -4.577499     -6.087936      0.666472
  H      -4.281129     -7.826824      0.964447
  H      -1.856384     -3.985473      0.974843
  H      -3.001958     -4.846505     -0.055972
  H      -1.508372     -5.775962      2.414045
  H      -1.926623     -6.713546      0.950578
  C      -3.895670     -2.689133      1.519337
  C      -4.802448     -2.117527      0.626043
  C      -4.778047     -0.749408      0.350179
  C      -3.827296      0.027332      1.000720
  F      -3.794966      1.363382      0.754118
  C      -2.914835     -0.496760      1.904186
  C      -2.941539     -1.873309      2.180348
  C      -2.086547     -2.510092      3.185706
  O      -2.501678     -3.571160      3.822669
  C      -0.759689     -2.072063      3.531993
  F      -0.220049     -2.843469      4.533607
  S       0.173888     -0.879592      2.896707
  C      -7.344727     -5.327165      3.224252
  C      -8.357714     -6.287365      3.340578
  C      -9.696185     -5.933854      3.462695
  C      -9.997438     -4.576189      3.476477
  F     -11.289521     -4.195119      3.610419
  C      -9.025145     -3.600079      3.380692
  C      -7.661603     -3.943522      3.245454
  C      -6.641950     -2.894025      3.288951
  O      -5.430098     -3.159943      3.675956
  C      -6.900538     -1.498475      3.023698
  F      -5.884227     -0.715708      3.488435
  S      -8.114967     -0.774936      2.180295
  C      -1.931109     -5.345868      5.896957
  C      -0.683989     -5.960561      6.242201
  C       0.191915     -5.406572      7.150787
  C      -0.152251     -4.212266      7.795345
  F       0.746883     -3.642106      8.638320
  C      -1.370731     -3.623819      7.596853
  C      -2.307451     -4.195401      6.699076
  C      -3.649863     -3.719168      6.648417
  O      -4.434649     -4.002429      5.678083
  C      -4.315026     -2.973213      7.741547
  F      -5.519828     -2.509217      7.317427
  S      -3.892664     -2.722844      9.295839
  H      -5.528616     -2.766246      0.135026
  H      -5.484860     -0.291180     -0.340665
  H      -2.208154      0.163766      2.401690
  H      -8.092610     -7.344062      3.345770
  H     -10.481155     -6.683023      3.556051
  H      -9.315684     -2.553287      3.418591
  H      -0.364907     -6.869045      5.743094
  H       1.159541     -5.869857      7.345276
  H      -1.621343     -2.713480      8.133427
  N      -5.396045     -6.179492      4.389440
  H      -6.096601     -5.838747      5.063727
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.593037883280
  N      -3.869458     -4.097585      1.719598
  C      -2.715711     -4.671819      0.996373
  C      -2.293074     -5.963905      1.668999
  N      -3.476356     -6.475692      2.400346
  C      -4.537503     -6.859987      1.438534
  C      -5.868423     -6.943505      2.144864
  N      -5.989360     -5.834484      3.126747
  Mo     -4.134399     -4.719232      3.706272
  N      -2.705155     -5.857930      4.901254
  C      -2.274360     -7.164457      4.403748
  C      -3.146207     -7.627876      3.270053
  H      -2.284537     -7.915902      5.210863
  H      -1.231194     -7.103805      4.045632
  H      -4.087321     -8.034497      3.652395
  H      -2.632170     -8.396120      2.669779
  H      -6.668447     -6.840943      1.402882
  H      -6.010450     -7.892381      2.680478
  H      -4.579396     -6.087729      0.667194
  H      -4.279835     -7.825146      0.971622
  H      -1.853199     -3.983307      0.971473
  H      -3.001714     -4.842609     -0.058695
  H      -1.505369     -5.779959      2.407889
  H      -1.934691     -6.718947      0.948767
  C      -3.893127     -2.689187      1.518224
  C      -4.801439     -2.116047      0.627856
  C      -4.778707     -0.746936      0.356705
  C      -3.828819      0.029574      1.008339
  F      -3.800626      1.366434      0.766302
  C      -2.912746     -0.495564      1.907907
  C      -2.936870     -1.873147      2.176937
  C      -2.078064     -2.512011      3.178108
  O      -2.491559     -3.566610      3.818634
  C      -0.746128     -2.075666      3.512604
  F      -0.210710     -2.824669      4.532996
  S       0.192481     -0.907031      2.842696
  C      -7.343918     -5.323113      3.229147
  C      -8.350449     -6.287254      3.365183
  C      -9.690796     -5.938767      3.481181
  C      -9.996393     -4.582273      3.468577
  F     -11.290505     -4.203142      3.592921
  C      -9.028775     -3.603218      3.356846
  C      -7.662332     -3.941047      3.229020
  C      -6.644104     -2.888361      3.274027
  O      -5.431926     -3.149334      3.658473
  C      -6.908127     -1.492014      3.015476
  F      -5.898225     -0.708026      3.493985
  S      -8.116885     -0.767229      2.163899
  C      -1.932826     -5.346128      5.896611
  C      -0.684653     -5.959365      6.242131
  C       0.189627     -5.408706      7.153514
  C      -0.157021     -4.215878      7.801236
  F       0.740487     -3.645971      8.645480
  C      -1.375414     -3.628524      7.601553
  C      -2.311402     -4.199542      6.701407
  C      -3.652375     -3.723557      6.648265
  O      -4.434068     -3.986403      5.669655
  C      -4.322553     -2.992950      7.752438
  F      -5.514894     -2.503273      7.319738
  S      -3.919900     -2.783958      9.317184
  H      -5.527515     -2.765657      0.137884
  H      -5.488479     -0.286216     -0.329414
  H      -2.204030      0.162184      2.406150
  H      -8.074882     -7.340942      3.388310
  H     -10.472585     -6.689343      3.587982
  H      -9.325437     -2.557689      3.374258
  H      -0.364407     -6.864299      5.737167
  H       1.157416     -5.872185      7.346077
  H      -1.624033     -2.716841      8.136439
  N      -5.401893     -6.180548      4.400456
  H      -6.100058     -5.825390      5.070204
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.593378080686
  N      -3.868717     -4.097465      1.714573
  C      -2.717221     -4.671012      0.988557
  C      -2.293140     -5.963933      1.660900
  N      -3.473947     -6.469439      2.401517
  C      -4.538784     -6.856074      1.442520
  C      -5.867970     -6.938523      2.153049
  N      -5.986816     -5.833112      3.140966
  Mo     -4.131525     -4.716079      3.711731
  N      -2.699063     -5.855358      4.898814
  C      -2.266652     -7.160270      4.399258
  C      -3.141843     -7.623770      3.268661
  H      -2.275098     -7.914894      5.203965
  H      -1.223216     -7.100083      4.041645
  H      -4.082207     -8.031600      3.651209
  H      -2.628499     -8.391116      2.666223
  H      -6.670222     -6.831642      1.414122
  H      -6.011916     -7.890234      2.683114
  H      -4.583967     -6.085142      0.669923
  H      -4.279781     -7.821229      0.976785
  H      -1.855319     -3.981701      0.961246
  H      -3.004990     -4.841808     -0.066172
  H      -1.500231     -5.781345      2.394827
  H      -1.943585     -6.725268      0.943353
  C      -3.894104     -2.688693      1.514868
  C      -4.800810     -2.115835      0.622886
  C      -4.781435     -0.745287      0.356925
  C      -3.836951      0.033319      1.013061
  F      -3.815809      1.371406      0.777866
  C      -2.918393     -0.492060      1.910640
  C      -2.938240     -1.870482      2.172554
  C      -2.071341     -2.508981      3.169702
  O      -2.479754     -3.559212      3.813626
  C      -0.735265     -2.069212      3.488818
  F      -0.199536     -2.794248      4.524653
  S       0.204383     -0.928498      2.774894
  C      -7.343916     -5.319281      3.237666
  C      -8.346844     -6.287002      3.380811
  C      -9.688811     -5.942638      3.487294
  C      -9.998048     -4.586907      3.457372
  F     -11.294582     -4.210419      3.569940
  C      -9.033923     -3.605768      3.340610
  C      -7.664661     -3.938910      3.224675
  C      -6.648851     -2.884612      3.266235
  O      -5.433693     -3.140055      3.644957
  C      -6.919762     -1.489076      3.009336
  F      -5.909184     -0.701548      3.482128
  S      -8.134159     -0.766427      2.163385
  C      -1.929427     -5.347939      5.899668
  C      -0.685540     -5.966930      6.253508
  C       0.183488     -5.422106      7.173136
  C      -0.163254     -4.229377      7.822279
  F       0.730976     -3.664843      8.673171
  C      -1.378952     -3.638570      7.616861
  C      -2.308336     -4.203028      6.705607
  C      -3.645847     -3.720917      6.644670
  O      -4.426473     -3.964628      5.660059
  C      -4.311967     -2.995783      7.755896
  F      -5.491823     -2.476538      7.321842
  S      -3.919099     -2.833404      9.327371
  H      -5.524664     -2.766288      0.130777
  H      -5.491774     -0.283887     -0.328271
  H      -2.212073      0.165272      2.412768
  H      -8.063802     -7.338391      3.416440
  H     -10.469012     -6.694269      3.598905
  H      -9.335888     -2.561332      3.344953
  H      -0.368309     -6.874487      5.751193
  H       1.146217     -5.892606      7.374502
  H      -1.627673     -2.726637      8.152024
  N      -5.404742     -6.181960      4.412826
  H      -6.101600     -5.823458      5.081959
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.593583519160
  N      -3.866753     -4.096228      1.710943
  C      -2.717291     -4.671241      0.985208
  C      -2.293484     -5.964663      1.658311
  N      -3.472694     -6.468443      2.402019
  C      -4.540803     -6.853424      1.445143
  C      -5.869269     -6.935715      2.156640
  N      -5.988577     -5.831682      3.148705
  Mo     -4.132152     -4.714365      3.713730
  N      -2.695705     -5.854540      4.897375
  C      -2.260741     -7.158291      4.395415
  C      -3.139182     -7.623131      3.267606
  H      -2.267418     -7.915893      5.197636
  H      -1.217204     -7.094475      4.038795
  H      -4.078280     -8.031436      3.652249
  H      -2.627741     -8.391971      2.664887
  H      -6.671885     -6.827749      1.418349
  H      -6.012954     -7.888836      2.684299
  H      -4.588831     -6.082359      0.672838
  H      -4.281427     -7.818032      0.978286
  H      -1.855364     -3.981741      0.958094
  H      -3.002579     -4.841948     -0.070297
  H      -1.497649     -5.781724      2.388978
  H      -1.947764     -6.728516      0.941628
  C      -3.891682     -2.688258      1.513969
  C      -4.792844     -2.114660      0.616386
  C      -4.774083     -0.743225      0.354268
  C      -3.835956      0.036853      1.017437
  F      -3.818486      1.375861      0.787900
  C      -2.920248     -0.489662      1.917295
  C      -2.939016     -1.868698      2.174838
  C      -2.069741     -2.505821      3.172444
  O      -2.475536     -3.554610      3.816814
  C      -0.732900     -2.061302      3.487198
  F      -0.200443     -2.771846      4.532607
  S       0.208411     -0.939329      2.747632
  C      -7.346830     -5.318743      3.243298
  C      -8.348297     -6.289138      3.384405
  C      -9.690806     -5.947679      3.488250
  C     -10.002777     -4.592224      3.458316
  F     -11.300611     -4.218971      3.569717
  C      -9.041062     -3.609367      3.342924
  C      -7.670636     -3.939120      3.228304
  C      -6.656084     -2.884623      3.263731
  O      -5.437844     -3.136778      3.637433
  C      -6.927540     -1.489950      3.001776
  F      -5.914252     -0.701294      3.467322
  S      -8.143382     -0.766006      2.158855
  C      -1.928975     -5.352052      5.903140
  C      -0.687996     -5.975708      6.260482
  C       0.180254     -5.430796      7.180871
  C      -0.161682     -4.233575      7.824343
  F       0.735998     -3.668193      8.671148
  C      -1.376192     -3.640024      7.617824
  C      -2.305959     -4.205690      6.707980
  C      -3.642019     -3.717251      6.641085
  O      -4.421247     -3.951786      5.652618
  C      -4.308681     -2.993573      7.751537
  F      -5.468916     -2.439055      7.308643
  S      -3.930771     -2.862827      9.329209
  H      -5.513983     -2.763864      0.118828
  H      -5.481035     -0.281569     -0.334344
  H      -2.219508      0.168348      2.426208
  H      -8.062644     -7.339848      3.422149
  H     -10.470054     -6.700520      3.599283
  H      -9.346153     -2.565743      3.349199
  H      -0.375090     -6.887883      5.763608
  H       1.139702     -5.905682      7.388514
  H      -1.621596     -2.724324      8.147903
  N      -5.408040     -6.186772      4.419117
  H      -6.104987     -5.830252      5.088535
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.593724184620
  N      -3.863295     -4.094415      1.707692
  C      -2.715162     -4.671660      0.983374
  C      -2.292523     -5.964746      1.658256
  N      -3.471510     -6.468851      2.400362
  C      -4.541034     -6.848671      1.443763
  C      -5.869126     -6.932371      2.154357
  N      -5.989095     -5.830501      3.150923
  Mo     -4.131723     -4.712763      3.712492
  N      -2.690152     -5.853556      4.894479
  C      -2.257192     -7.158800      4.391588
  C      -3.139004     -7.623384      3.265439
  H      -2.264715     -7.917602      5.192681
  H      -1.213718     -7.093568      4.035358
  H      -4.077648     -8.029545      3.653224
  H      -2.631480     -8.395695      2.663425
  H      -6.671307     -6.823555      1.415714
  H      -6.011526     -7.886411      2.680609
  H      -4.589808     -6.075312      0.673765
  H      -4.282801     -7.812142      0.973399
  H      -1.852470     -3.982865      0.957261
  H      -2.997124     -4.842713     -0.073057
  H      -1.496050     -5.780436      2.387674
  H      -1.946707     -6.728633      0.941402
  C      -3.890742     -2.688217      1.511853
  C      -4.789794     -2.114845      0.611158
  C      -4.772442     -0.743270      0.350666
  C      -3.838044      0.038920      1.017163
  F      -3.823400      1.378248      0.789916
  C      -2.924057     -0.487426      1.918494
  C      -2.941183     -1.866922      2.174709
  C      -2.070980     -2.501770      3.173724
  O      -2.473447     -3.550552      3.819703
  C      -0.733915     -2.053016      3.487388
  F      -0.204075     -2.755460      4.537755
  S       0.207298     -0.940047      2.735573
  C      -7.347574     -5.320657      3.247280
  C      -8.349069     -6.291897      3.384549
  C      -9.691394     -5.951168      3.490688
  C     -10.004849     -4.595652      3.467038
  F     -11.302910     -4.224609      3.582481
  C      -9.043990     -3.612094      3.353758
  C      -7.673938     -3.941183      3.235495
  C      -6.660352     -2.886798      3.263340
  O      -5.439545     -3.136369      3.632701
  C      -6.932717     -1.493588      2.994808
  F      -5.917133     -0.702351      3.450952
  S      -8.152824     -0.771507      2.156702
  C      -1.926804     -5.355981      5.905222
  C      -0.689231     -5.984617      6.266750
  C       0.176219     -5.441442      7.191092
  C      -0.163948     -4.243590      7.833604
  F       0.733253     -3.681888      8.683841
  C      -1.376548     -3.646520      7.624437
  C      -2.303144     -4.208489      6.709597
  C      -3.636452     -3.711363      6.636013
  O      -4.414385     -3.943468      5.645106
  C      -4.299946     -2.977591      7.738814
  F      -5.445983     -2.400562      7.289001
  S      -3.931191     -2.861613      9.320009
  H      -5.509441     -2.763023      0.110177
  H      -5.477708     -0.282641     -0.340480
  H      -2.228417      0.172855      2.431382
  H      -8.064592     -7.343158      3.419113
  H     -10.470450     -6.704605      3.599833
  H      -9.349650     -2.568595      3.366307
  H      -0.378208     -6.899487      5.773751
  H       1.132666     -5.919812      7.405355
  H      -1.622817     -2.731496      8.155584
  N      -5.408900     -6.190029      4.420494
  H      -6.106048     -5.836097      5.090760
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.593843577397
  N      -3.858564     -4.091100      1.705470
  C      -2.711010     -4.670413      0.983775
  C      -2.291626     -5.963411      1.660188
  N      -3.471765     -6.468789      2.398383
  C      -4.541341     -6.844525      1.441402
  C      -5.869086     -6.930707      2.151233
  N      -5.989684     -5.829420      3.149677
  Mo     -4.132413     -4.711356      3.710305
  N      -2.685108     -5.852912      4.890291
  C      -2.255359     -7.160073      4.388103
  C      -3.139736     -7.623051      3.262796
  H      -2.265022     -7.918390      5.189417
  H      -1.211949     -7.094934      4.031885
  H      -4.077757     -8.027084      3.654284
  H      -2.636168     -8.398049      2.660781
  H      -6.671254     -6.822540      1.412502
  H      -6.009116     -7.884591      2.678359
  H      -4.590338     -6.068794      0.673908
  H      -4.284342     -7.806968      0.967673
  H      -1.846740     -3.983268      0.959672
  H      -2.989679     -4.841494     -0.073579
  H      -1.496097     -5.778641      2.390255
  H      -1.943820     -6.725741      0.942305
  C      -3.887713     -2.686858      1.509738
  C      -4.785147     -2.113011      0.606676
  C      -4.767730     -0.741889      0.346481
  C      -3.835079      0.041641      1.015005
  F      -3.820661      1.380745      0.787307
  C      -2.924001     -0.484546      1.918574
  C      -2.941292     -1.864408      2.175116
  C      -2.073998     -2.497166      3.176772
  O      -2.474423     -3.545583      3.824537
  C      -0.736885     -2.045614      3.493290
  F      -0.211184     -2.742624      4.547904
  S       0.205162     -0.936944      2.737668
  C      -7.348311     -5.324255      3.250024
  C      -8.349396     -6.295550      3.387380
  C      -9.691277     -5.954844      3.500085
  C     -10.006162     -4.599477      3.483277
  F     -11.303706     -4.230213      3.606956
  C      -9.045839     -3.615389      3.368525
  C      -7.677139     -3.945084      3.242164
  C      -6.664268     -2.890415      3.261488
  O      -5.441634     -3.137120      3.627126
  C      -6.939084     -1.499394      2.984977
  F      -5.922613     -0.703645      3.431253
  S      -8.163084     -0.783857      2.147218
  C      -1.925630     -5.360052      5.905332
  C      -0.690559     -5.992652      6.268694
  C       0.172825     -5.451914      7.196475
  C      -0.166563     -4.254781      7.839966
  F       0.730013     -3.697040      8.694071
  C      -1.377209     -3.654218      7.628855
  C      -2.302348     -4.212453      6.710282
  C      -3.632782     -3.706962      6.630896
  O      -4.408580     -3.940324      5.637288
  C      -4.296323     -2.961495      7.722908
  F      -5.426878     -2.364589      7.261444
  S      -3.942901     -2.853079      9.308989
  H      -5.504099     -2.759731      0.102811
  H      -5.471397     -0.282088     -0.346927
  H      -2.232107      0.177764      2.433965
  H      -8.067133     -7.347632      3.417352
  H     -10.469909     -6.708723      3.609570
  H      -9.351000     -2.571823      3.387003
  H      -0.379523     -6.907402      5.775468
  H       1.128087     -5.931479      7.413769
  H      -1.623984     -2.740496      8.161926
  N      -5.409735     -6.193258      4.419808
  H      -6.106799     -5.837455      5.089262
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.593951653120
  N      -3.855317     -4.087159      1.704517
  C      -2.706599     -4.667504      0.986211
  C      -2.290328     -5.960543      1.663720
  N      -3.472696     -6.467424      2.396557
  C      -4.540614     -6.839650      1.437607
  C      -5.868163     -6.929526      2.146784
  N      -5.989064     -5.829691      3.147445
  Mo     -4.132719     -4.710383      3.708752
  N      -2.679261     -5.852883      4.885899
  C      -2.255636     -7.163029      4.385590
  C      -3.142269     -7.622199      3.260123
  H      -2.269760     -7.919641      5.188150
  H      -1.212068     -7.101944      4.029195
  H      -4.080404     -8.023115      3.654797
  H      -2.642971     -8.399230      2.657255
  H      -6.670757     -6.821220      1.408559
  H      -6.005840     -7.883381      2.674389
  H      -4.588893     -6.060615      0.673423
  H      -4.284501     -7.800536      0.959900
  H      -1.840954     -3.981764      0.964674
  H      -2.982317     -4.838595     -0.071990
  H      -1.497207     -5.775817      2.396229
  H      -1.939019     -6.720559      0.944808
  C      -3.886722     -2.684565      1.507620
  C      -4.783859     -2.110823      0.603452
  C      -4.766664     -0.740366      0.342665
  C      -3.834536      0.044427      1.011732
  F      -3.820215      1.383054      0.782174
  C      -2.925319     -0.480787      1.917032
  C      -2.942374     -1.860951      2.174467
  C      -2.078000     -2.492177      3.177621
  O      -2.475811     -3.540261      3.827356
  C      -0.739975     -2.039485      3.496165
  F      -0.216754     -2.732997      4.553466
  S       0.202044     -0.931621      2.740583
  C      -7.348097     -5.328571      3.250554
  C      -8.348298     -6.299717      3.390280
  C      -9.689672     -5.958782      3.511102
  C     -10.005629     -4.603758      3.501025
  F     -11.302190     -4.235661      3.634740
  C      -9.045645     -3.619111      3.382795
  C      -7.678606     -3.949812      3.245919
  C      -6.665779     -2.894322      3.258448
  O      -5.442715     -3.138413      3.623189
  C      -6.942707     -1.505618      2.973391
  F      -5.931044     -0.704377      3.420995
  S      -8.165891     -0.798745      2.127076
  C      -1.923465     -5.364220      5.904796
  C      -0.690901     -6.000631      6.270539
  C       0.169805     -5.464383      7.203252
  C      -0.170339     -4.269451      7.850130
  F       0.723502     -3.717820      8.711561
  C      -1.377963     -3.664525      7.635365
  C      -2.300992     -4.216741      6.710536
  C      -3.627750     -3.703250      6.625765
  O      -4.401803     -3.940785      5.630157
  C      -4.290540     -2.941963      7.704952
  F      -5.410028     -2.334517      7.231252
  S      -3.950194     -2.829495      9.294652
  H      -5.502454     -2.756901      0.098119
  H      -5.470205     -0.281527     -0.351592
  H      -2.235601      0.183491      2.432922
  H      -8.068257     -7.352556      3.415774
  H     -10.467676     -6.713101      3.622250
  H      -9.349913     -2.575529      3.406286
  H      -0.378538     -6.913412      5.774633
  H       1.124097     -5.944950      7.422654
  H      -1.625843     -2.753210      8.172073
  N      -5.411977     -6.193982      4.418739
  H      -6.109119     -5.834330      5.086577
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.594482713531
  N      -3.847430     -4.086797      1.702580
  C      -2.694569     -4.664617      0.987716
  C      -2.284188     -5.961359      1.663802
  N      -3.471228     -6.467647      2.392488
  C      -4.537450     -6.837128      1.428657
  C      -5.868610     -6.922629      2.134497
  N      -5.982998     -5.826197      3.140410
  Mo     -4.127128     -4.713601      3.704215
  N      -2.675920     -5.856891      4.879710
  C      -2.257430     -7.169630      4.382356
  C      -3.145932     -7.624791      3.256423
  H      -2.275851     -7.923804      5.187098
  H      -1.213538     -7.116823      4.025024
  H      -4.085786     -8.020807      3.651715
  H      -2.649802     -8.403156      2.652687
  H      -6.670706     -6.806260      1.396977
  H      -6.011860     -7.877493      2.658603
  H      -4.580742     -6.056465      0.665793
  H      -4.283367     -7.798156      0.950359
  H      -1.828138     -3.979773      0.971716
  H      -2.967749     -4.832980     -0.071555
  H      -1.494133     -5.781093      2.400883
  H      -1.931423     -6.719696      0.943886
  C      -3.881618     -2.684162      1.501064
  C      -4.773888     -2.118068      0.587410
  C      -4.762148     -0.748381      0.322889
  C      -3.838570      0.043285      0.996648
  F      -3.830402      1.381370      0.762596
  C      -2.933306     -0.473400      1.910450
  C      -2.945220     -1.853161      2.172533
  C      -2.086207     -2.477779      3.181633
  O      -2.483427     -3.526515      3.830133
  C      -0.751375     -2.019158      3.508994
  F      -0.232562     -2.707462      4.572255
  S       0.188373     -0.901097      2.766052
  C      -7.343500     -5.324440      3.259628
  C      -8.341535     -6.294606      3.414671
  C      -9.681772     -5.951727      3.550735
  C      -9.997048     -4.596709      3.539600
  F     -11.291722     -4.226406      3.686101
  C      -9.037179     -3.612854      3.407567
  C      -7.672193     -3.946463      3.257816
  C      -6.655587     -2.893136      3.253709
  O      -5.431826     -3.139231      3.613463
  C      -6.930992     -1.508539      2.948765
  F      -5.914319     -0.702313      3.375826
  S      -8.156419     -0.817543      2.092494
  C      -1.921750     -5.368824      5.899778
  C      -0.686911     -6.001482      6.264569
  C       0.169415     -5.469063      7.203125
  C      -0.178995     -4.280179      7.858113
  F       0.709418     -3.730610      8.726666
  C      -1.387970     -3.678629      7.642833
  C      -2.307847     -4.228729      6.712551
  C      -3.636709     -3.722070      6.627705
  O      -4.406223     -3.959356      5.626599
  C      -4.304932     -2.957425      7.701650
  F      -5.427714     -2.360328      7.220048
  S      -3.977235     -2.838603      9.294156
  H      -5.485580     -2.770314      0.079757
  H      -5.464556     -0.294877     -0.376217
  H      -2.250253      0.195840      2.429078
  H      -8.062018     -7.347687      3.437581
  H     -10.458851     -6.705557      3.672192
  H      -9.339883     -2.568682      3.428987
  H      -0.367209     -6.906969      5.759453
  H       1.126345     -5.945834      7.419470
  H      -1.640513     -2.771575      8.184782
  N      -5.429416     -6.182463      4.413851
  H      -6.128166     -5.823927      5.082032
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.595104703947
  N      -3.842961     -4.090641      1.710547
  C      -2.686791     -4.664495      0.996135
  C      -2.281071     -5.965959      1.668380
  N      -3.470795     -6.472235      2.396548
  C      -4.538386     -6.840427      1.431406
  C      -5.874388     -6.917829      2.134913
  N      -5.982348     -5.820735      3.142637
  Mo     -4.117038     -4.723842      3.709731
  N      -2.657263     -5.861849      4.871263
  C      -2.246535     -7.178399      4.378212
  C      -3.147003     -7.631057      3.260295
  H      -2.263572     -7.926909      5.188116
  H      -1.205435     -7.136542      4.010928
  H      -4.086466     -8.018295      3.665468
  H      -2.660863     -8.413133      2.653375
  H      -6.675990     -6.792901      1.398309
  H      -6.025282     -7.871700      2.658654
  H      -4.576844     -6.059688      0.668303
  H      -4.288310     -7.802935      0.954462
  H      -1.819684     -3.980402      0.984803
  H      -2.960237     -4.829444     -0.063605
  H      -1.492199     -5.791066      2.408119
  H      -1.928847     -6.721275      0.945041
  C      -3.884024     -2.689833      1.495478
  C      -4.765094     -2.143175      0.559175
  C      -4.759088     -0.777651      0.275325
  C      -3.851115      0.030288      0.952409
  F      -3.850280      1.365104      0.698570
  C      -2.956629     -0.465302      1.887464
  C      -2.961707     -1.842048      2.168969
  C      -2.112056     -2.447818      3.192800
  O      -2.502594     -3.499137      3.840378
  C      -0.785147     -1.972240      3.535711
  F      -0.268114     -2.656730      4.602507
  S       0.153477     -0.849049      2.800230
  C      -7.345476     -5.309479      3.254768
  C      -8.347000     -6.274532      3.408583
  C      -9.685742     -5.923098      3.550207
  C      -9.993183     -4.566625      3.547136
  F     -11.284893     -4.187946      3.699574
  C      -9.026519     -3.587850      3.417281
  C      -7.665226     -3.932163      3.260384
  C      -6.638120     -2.888370      3.259176
  O      -5.418175     -3.148109      3.620298
  C      -6.906135     -1.503649      2.951135
  F      -5.905911     -0.694659      3.410264
  S      -8.136627     -0.814560      2.100339
  C      -1.903645     -5.373017      5.890929
  C      -0.658918     -5.991865      6.244981
  C       0.190447     -5.463864      7.191908
  C      -0.178308     -4.292656      7.869157
  F       0.700017     -3.746168      8.750233
  C      -1.394895     -3.704524      7.661611
  C      -2.307529     -4.250544      6.720590
  C      -3.642594     -3.762081      6.642646
  O      -4.408111     -4.001775      5.635578
  C      -4.317542     -3.001530      7.714173
  F      -5.441357     -2.407260      7.226854
  S      -3.986064     -2.859282      9.305111
  H      -5.463615     -2.809128      0.050391
  H      -5.455715     -0.338693     -0.438970
  H      -2.285617      0.216026      2.406402
  H      -8.074091     -7.329586      3.424615
  H     -10.466645     -6.673461      3.669657
  H      -9.320995     -2.541422      3.444405
  H      -0.323486     -6.880718      5.720013
  H       1.155711     -5.928390      7.397690
  H      -1.661110     -2.811245      8.220339
  N      -5.432252     -6.189641      4.423409
  H      -6.127969     -5.832424      5.095916
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.595463480787
  N      -3.836679     -4.096039      1.718508
  C      -2.682164     -4.670128      1.000623
  C      -2.281654     -5.976951      1.667473
  N      -3.470894     -6.478744      2.402265
  C      -4.544801     -6.845698      1.442237
  C      -5.882633     -6.911382      2.148768
  N      -5.983860     -5.811328      3.156318
  Mo     -4.106811     -4.732948      3.716136
  N      -2.642647     -5.864365      4.862838
  C      -2.234375     -7.183018      4.373351
  C      -3.147530     -7.637890      3.266163
  H      -2.245561     -7.926640      5.187849
  H      -1.196657     -7.147533      3.996228
  H      -4.086602     -8.016336      3.680995
  H      -2.670997     -8.424581      2.657689
  H      -6.684657     -6.779484      1.413950
  H      -6.040513     -7.864012      2.672808
  H      -4.581294     -6.067607      0.676237
  H      -4.300314     -7.811274      0.969438
  H      -1.813003     -3.988697      0.991697
  H      -2.958106     -4.830285     -0.059208
  H      -1.488942     -5.808484      2.404505
  H      -1.937217     -6.732629      0.940993
  C      -3.883415     -2.697110      1.490380
  C      -4.754484     -2.169800      0.533964
  C      -4.756991     -0.807510      0.233809
  C      -3.867792      0.016575      0.915843
  F      -3.876876      1.348679      0.646817
  C      -2.983346     -0.458963      1.870490
  C      -2.978528     -1.832503      2.168004
  C      -2.137643     -2.417922      3.209964
  O      -2.521372     -3.474073      3.852037
  C      -0.825090     -1.917978      3.575400
  F      -0.317732     -2.588831      4.655404
  S       0.111397     -0.787199      2.849357
  C      -7.347111     -5.288358      3.258707
  C      -8.352572     -6.249455      3.408185
  C      -9.689433     -5.890276      3.551096
  C      -9.988564     -4.532077      3.555449
  F     -11.277755     -4.145781      3.712162
  C      -9.016378     -3.558130      3.428579
  C      -7.657762     -3.910538      3.266171
  C      -6.619417     -2.877335      3.265626
  O      -5.403347     -3.152628      3.626920
  C      -6.869926     -1.492103      2.946827
  F      -5.840876     -0.699028      3.367374
  S      -8.068664     -0.803265      2.051759
  C      -1.888003     -5.373019      5.881331
  C      -0.630592     -5.973553      6.218354
  C       0.214971     -5.445751      7.168741
  C      -0.172847     -4.292774      7.867300
  F       0.699348     -3.744889      8.753381
  C      -1.400251     -3.722516      7.673753
  C      -2.307263     -4.267963      6.726956
  C      -3.650653     -3.801810      6.658507
  O      -4.413932     -4.042407      5.648233
  C      -4.335167     -3.067137      7.740299
  F      -5.486876     -2.512266      7.267768
  S      -4.010341     -2.947917      9.334537
  H      -5.438475     -2.849662      0.023827
  H      -5.446630     -0.383018     -0.495824
  H      -2.327335      0.233977      2.392997
  H      -8.084553     -7.305752      3.421486
  H     -10.474192     -6.636945      3.668571
  H      -9.304353     -2.510325      3.462758
  H      -0.282037     -6.846685      5.675114
  H       1.189578     -5.896071      7.361289
  H      -1.678923     -2.842640      8.247753
  N      -5.433089     -6.203134      4.415461
  H      -6.124767     -5.839717      5.087061
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.595885119699
  N      -3.830304     -4.103039      1.721275
  C      -2.678336     -4.680593      1.002390
  C      -2.282675     -5.989036      1.667150
  N      -3.473174     -6.482658      2.403737
  C      -4.545544     -6.841476      1.439289
  C      -5.886765     -6.898341      2.136754
  N      -5.985019     -5.807672      3.156034
  Mo     -4.104913     -4.735083      3.719734
  N      -2.646004     -5.864338      4.858996
  C      -2.237693     -7.184417      4.371752
  C      -3.154402     -7.642491      3.267954
  H      -2.246253     -7.926017      5.188223
  H      -1.200846     -7.150498      3.992979
  H      -4.095539     -8.015625      3.682721
  H      -2.680557     -8.432052      2.661157
  H      -6.682058     -6.753414      1.397036
  H      -6.056086     -7.854785      2.649891
  H      -4.573098     -6.062738      0.673456
  H      -4.303606     -7.808198      0.967958
  H      -1.807296     -4.001612      0.995916
  H      -2.953207     -4.837461     -0.058208
  H      -1.487053     -5.824882      2.401793
  H      -1.945714     -6.748230      0.941133
  C      -3.874048     -2.705643      1.482245
  C      -4.732467     -2.189078      0.509252
  C      -4.730170     -0.829891      0.192434
  C      -3.850311      0.000709      0.876329
  F      -3.854502      1.329935      0.592909
  C      -2.978783     -0.464989      1.848119
  C      -2.977924     -1.834372      2.161723
  C      -2.148725     -2.405683      3.224400
  O      -2.534629     -3.462352      3.862987
  C      -0.852043     -1.886836      3.614737
  F      -0.367730     -2.534586      4.719213
  S       0.088117     -0.751593      2.899694
  C      -7.345602     -5.282540      3.265987
  C      -8.351931     -6.245031      3.408209
  C      -9.687687     -5.885498      3.552791
  C      -9.984851     -4.526570      3.565532
  F     -11.273819     -4.140403      3.724609
  C      -9.013133     -3.552396      3.444057
  C      -7.654238     -3.903369      3.280812
  C      -6.615451     -2.870972      3.277527
  O      -5.398500     -3.149786      3.632771
  C      -6.867850     -1.483445      2.970914
  F      -5.840588     -0.691655      3.396971
  S      -8.084260     -0.784325      2.108552
  C      -1.889282     -5.370753      5.876858
  C      -0.623883     -5.959610      6.199083
  C       0.224056     -5.428061      7.145676
  C      -0.169500     -4.282509      7.852438
  F       0.704328     -3.729821      8.733132
  C      -1.403951     -3.722698      7.670968
  C      -2.311397     -4.271534      6.727876
  C      -3.659952     -3.816577      6.666529
  O      -4.424309     -4.056753      5.658470
  C      -4.349658     -3.113082      7.764929
  F      -5.507119     -2.556766      7.307230
  S      -4.002503     -2.993044      9.353531
  H      -5.409319     -2.875395     -0.001197
  H      -5.407816     -0.413443     -0.552535
  H      -2.329682      0.232534      2.372554
  H      -8.083560     -7.301015      3.416610
  H     -10.473104     -6.631897      3.666439
  H      -9.301509     -2.504944      3.484397
  H      -0.272418     -6.826792      5.648107
  H       1.204022     -5.870505      7.328291
  H      -1.685452     -2.847026      8.249545
  N      -5.440774     -6.198594      4.417342
  H      -6.127918     -5.830331      5.089663
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.595973110138
  N      -3.817363     -4.116594      1.727767
  C      -2.669057     -4.697481      1.007695
  C      -2.281618     -6.009036      1.669578
  N      -3.473506     -6.493038      2.408915
  C      -4.545036     -6.843175      1.441732
  C      -5.889431     -6.886701      2.128797
  N      -5.985179     -5.801504      3.155006
  Mo     -4.097016     -4.739351      3.727354
  N      -2.640358     -5.864994      4.854042
  C      -2.237856     -7.190648      4.374399
  C      -3.159848     -7.651932      3.275477
  H      -2.246092     -7.926527      5.195926
  H      -1.202265     -7.161842      3.993251
  H      -4.102988     -8.016439      3.693185
  H      -2.692011     -8.447589      2.672066
  H      -6.675537     -6.730080      1.381757
  H      -6.072645     -7.844249      2.635201
  H      -4.560886     -6.066698      0.673614
  H      -4.308676     -7.813586      0.974798
  H      -1.794870     -4.022218      1.006300
  H      -2.940866     -4.848437     -0.054687
  H      -1.480647     -5.850637      2.399346
  H      -1.954626     -6.771750      0.942744
  C      -3.869279     -2.721841      1.478347
  C      -4.729893     -2.219982      0.499757
  C      -4.745456     -0.861650      0.177868
  C      -3.881430     -0.017422      0.863460
  F      -3.900896      1.310815      0.576429
  C      -3.010401     -0.469030      1.842685
  C      -2.992314     -1.836514      2.162590
  C      -2.168420     -2.387364      3.244278
  O      -2.546074     -3.448973      3.878138
  C      -0.892533     -1.838698      3.660119
  F      -0.417103     -2.477862      4.772751
  S       0.059033     -0.718204      2.936490
  C      -7.339748     -5.268909      3.265129
  C      -8.354100     -6.225851      3.397552
  C      -9.687205     -5.857466      3.535616
  C      -9.975132     -4.496241      3.551515
  F     -11.262490     -4.103257      3.705515
  C      -8.997543     -3.527985      3.438461
  C      -7.639720     -3.886175      3.283872
  C      -6.596121     -2.859428      3.280098
  O      -5.381433     -3.144474      3.636582
  C      -6.838347     -1.472888      2.961872
  F      -5.806047     -0.684070      3.380434
  S      -8.061154     -0.768426      2.113460
  C      -1.881742     -5.370423      5.873272
  C      -0.608843     -5.948638      6.178043
  C       0.242729     -5.413598      7.120230
  C      -0.154742     -4.276117      7.835622
  F       0.721871     -3.719695      8.710556
  C      -1.395983     -3.725684      7.668053
  C      -2.305754     -4.278317      6.731354
  C      -3.658632     -3.829846      6.677040
  O      -4.423910     -4.069440      5.671027
  C      -4.351224     -3.149704      7.786063
  F      -5.534483     -2.632773      7.348711
  S      -4.004170     -3.058212      9.376263
  H      -5.396055     -2.916922     -0.010046
  H      -5.422414     -0.457249     -0.574152
  H      -2.377260      0.239424      2.371373
  H      -8.093342     -7.283467      3.404708
  H     -10.478644     -6.598414      3.642235
  H      -9.280365     -2.479036      3.480845
  H      -0.255193     -6.808906      5.617959
  H       1.228884     -5.846814      7.290870
  H      -1.679066     -2.854270      8.251613
  N      -5.440184     -6.194526      4.436467
  H      -6.117262     -5.814610      5.112449
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.596278112578
  N      -3.806195     -4.118628      1.727182
  C      -2.660870     -4.701335      1.005846
  C      -2.280764     -6.017440      1.662940
  N      -3.472665     -6.498779      2.404308
  C      -4.547909     -6.849160      1.442639
  C      -5.889722     -6.888576      2.134326
  N      -5.983470     -5.797896      3.153814
  Mo     -4.092211     -4.741680      3.724793
  N      -2.633707     -5.865392      4.843182
  C      -2.236024     -7.195006      4.369248
  C      -3.160454     -7.656370      3.272604
  H      -2.245948     -7.926613      5.194314
  H      -1.201151     -7.169823      3.986590
  H      -4.104035     -8.015994      3.693839
  H      -2.697093     -8.455984      2.671005
  H      -6.676892     -6.734660      1.387963
  H      -6.072526     -7.843336      2.646641
  H      -4.564024     -6.076503      0.671109
  H      -4.315805     -7.822680      0.979341
  H      -1.783449     -4.029843      1.009727
  H      -2.930538     -4.845312     -0.058185
  H      -1.475610     -5.864451      2.389144
  H      -1.959643     -6.779627      0.932721
  C      -3.864266     -2.725894      1.473343
  C      -4.723656     -2.230873      0.489810
  C      -4.746154     -0.873601      0.164430
  C      -3.889401     -0.022710      0.851383
  F      -3.913537      1.304491      0.560513
  C      -3.021991     -0.467460      1.836730
  C      -2.998215     -1.833908      2.161476
  C      -2.181609     -2.374066      3.254330
  O      -2.553517     -3.440063      3.884462
  C      -0.917228     -1.809265      3.685586
  F      -0.458283     -2.425521      4.817292
  S       0.030642     -0.679693      2.971489
  C      -7.335430     -5.264624      3.266441
  C      -8.352981     -6.218056      3.401542
  C      -9.684391     -5.845331      3.543787
  C      -9.968642     -4.483359      3.562372
  F     -11.254331     -4.087499      3.721991
  C      -8.988412     -3.518165      3.447053
  C      -7.632591     -3.880806      3.287210
  C      -6.587079     -2.856555      3.278762
  O      -5.372376     -3.142842      3.634164
  C      -6.826936     -1.471696      2.951922
  F      -5.796470     -0.680667      3.370622
  S      -8.053582     -0.768693      2.108001
  C      -1.877506     -5.373224      5.867460
  C      -0.602136     -5.947322      6.167139
  C       0.245758     -5.415394      7.115054
  C      -0.159161     -4.288040      7.840785
  F       0.712286     -3.736420      8.723985
  C      -1.403197     -3.742119      7.676494
  C      -2.307963     -4.290748      6.733594
  C      -3.662523     -3.845110      6.680284
  O      -4.424551     -4.081930      5.671051
  C      -4.355861     -3.167590      7.788490
  F      -5.525117     -2.622582      7.347740
  S      -3.987784     -3.042910      9.372388
  H      -5.384184     -2.932255     -0.021532
  H      -5.421520     -0.475266     -0.592395
  H      -2.396979      0.246874      2.367401
  H      -8.096885     -7.276827      3.407689
  H     -10.478119     -6.583698      3.651925
  H      -9.267645     -2.468311      3.492232
  H      -0.243096     -6.800223      5.599575
  H       1.234918     -5.843174      7.282368
  H      -1.692836     -2.878857      8.269075
  N      -5.440351     -6.200153      4.421658
  H      -6.112377     -5.806406      5.095570
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.596305602883
  N      -3.804658     -4.113292      1.724948
  C      -2.660705     -4.695927      1.003774
  C      -2.283050     -6.014313      1.658435
  N      -3.474637     -6.494874      2.399732
  C      -4.551874     -6.846488      1.440819
  C      -5.891507     -6.888820      2.137040
  N      -5.984833     -5.797220      3.153710
  Mo     -4.095186     -4.736556      3.723160
  N      -2.633747     -5.858780      4.836181
  C      -2.238669     -7.190503      4.365651
  C      -3.162881     -7.651652      3.269263
  H      -2.250450     -7.920247      5.192246
  H      -1.203592     -7.166882      3.983026
  H      -4.106324     -8.010909      3.691277
  H      -2.700129     -8.452576      2.668768
  H      -6.681761     -6.737581      1.393178
  H      -6.071022     -7.843120      2.651417
  H      -4.570483     -6.074588      0.668370
  H      -4.320499     -7.820200      0.977188
  H      -1.782400     -4.025149      1.010954
  H      -2.928341     -4.836009     -0.061362
  H      -1.475917     -5.864185      2.383265
  H      -1.964605     -6.776293      0.926748
  C      -3.859746     -2.721684      1.467578
  C      -4.704434     -2.227784      0.470477
  C      -4.709075     -0.874075      0.130365
  C      -3.848782     -0.024504      0.815579
  F      -3.855328      1.299495      0.510261
  C      -2.995521     -0.468261      1.813428
  C      -2.989409     -1.831648      2.151959
  C      -2.183191     -2.368368      3.252788
  O      -2.557058     -3.432984      3.884188
  C      -0.920532     -1.801468      3.687656
  F      -0.481814     -2.387406      4.842780
  S       0.023195     -0.666176      2.977472
  C      -7.337869     -5.268138      3.269234
  C      -8.352638     -6.223928      3.408015
  C      -9.684307     -5.855796      3.560789
  C      -9.972210     -4.494880      3.588530
  F     -11.257861     -4.103264      3.759840
  C      -8.994731     -3.527188      3.470727
  C      -7.639428     -3.885646      3.295890
  C      -6.597810     -2.857681      3.287156
  O      -5.379141     -3.138294      3.637238
  C      -6.848711     -1.470518      2.977784
  F      -5.823684     -0.678024      3.407021
  S      -8.073717     -0.764789      2.133452
  C      -1.878336     -5.369029      5.863555
  C      -0.603079     -5.944033      6.162928
  C       0.242953     -5.415095      7.114527
  C      -0.163797     -4.291157      7.843995
  F       0.706160     -3.741523      8.730196
  C      -1.408626     -3.746020      7.680588
  C      -2.311788     -4.292659      6.734980
  C      -3.667825     -3.848343      6.682926
  O      -4.427687     -4.078280      5.670070
  C      -4.362838     -3.172561      7.791190
  F      -5.545746     -2.654497      7.354735
  S      -4.014471     -3.080010      9.382350
  H      -5.366113     -2.927336     -0.042262
  H      -5.373797     -0.476965     -0.636624
  H      -2.365971      0.245247      2.340419
  H      -8.093742     -7.282272      3.409353
  H     -10.475555     -6.596580      3.671585
  H      -9.275937     -2.478297      3.524613
  H      -0.242286     -6.794686      5.593117
  H       1.232543     -5.842256      7.281745
  H      -1.700020     -2.885424      8.276315
  N      -5.441393     -6.202211      4.413026
  H      -6.109542     -5.800473      5.086514
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.596456100996
  N      -3.803252     -4.114141      1.727236
  C      -2.657864     -4.694346      1.007281
  C      -2.281536     -6.013681      1.660984
  N      -3.474485     -6.494584      2.398973
  C      -4.549862     -6.842859      1.437134
  C      -5.890947     -6.886600      2.130815
  N      -5.984158     -5.799119      3.151068
  Mo     -4.094866     -4.736222      3.723993
  N      -2.632974     -5.857672      4.834812
  C      -2.241468     -7.191511      4.367007
  C      -3.164563     -7.651335      3.269068
  H      -2.256114     -7.919311      5.195078
  H      -1.206035     -7.170671      3.984890
  H      -4.108540     -8.010102      3.690349
  H      -2.701707     -8.452502      2.669049
  H      -6.680129     -6.732225      1.386222
  H      -6.072072     -7.842099      2.642012
  H      -4.565246     -6.068628      0.666609
  H      -4.319491     -7.815512      0.970737
  H      -1.779691     -4.023252      1.017599
  H      -2.923525     -4.832604     -0.058603
  H      -1.475466     -5.865299      2.387394
  H      -1.962094     -6.774353      0.928325
  C      -3.862486     -2.722710      1.469308
  C      -4.709857     -2.230619      0.473441
  C      -4.719007     -0.876988      0.134121
  C      -3.860672     -0.025000      0.819534
  F      -3.871214      1.298981      0.514680
  C      -3.005702     -0.466575      1.816677
  C      -2.994272     -1.830573      2.153788
  C      -2.187470     -2.366042      3.253729
  O      -2.558307     -3.432089      3.885147
  C      -0.925585     -1.797761      3.689782
  F      -0.478197     -2.396145      4.835226
  S       0.026483     -0.674613      2.971498
  C      -7.336836     -5.269639      3.267293
  C      -8.352651     -6.223942      3.405910
  C      -9.683916     -5.854985      3.561262
  C      -9.970754     -4.494024      3.591903
  F     -11.255709     -4.101485      3.765642
  C      -8.992096     -3.527224      3.474066
  C      -7.637571     -3.886962      3.295836
  C      -6.595944     -2.858455      3.287706
  O      -5.377139     -3.137153      3.639069
  C      -6.845841     -1.472204      2.972925
  F      -5.808172     -0.683578      3.378811
  S      -8.053809     -0.772877      2.099234
  C      -1.877350     -5.368648      5.862796
  C      -0.601723     -5.943527      6.160605
  C       0.243589     -5.417587      7.114622
  C      -0.165059     -4.297718      7.849001
  F       0.703128     -3.751343      8.739089
  C      -1.409914     -3.752362      7.686118
  C      -2.311701     -4.294892      6.736645
  C      -3.667760     -3.850056      6.686038
  O      -4.426977     -4.078427      5.672250
  C      -4.362707     -3.174698      7.794803
  F      -5.535080     -2.636348      7.354774
  S      -4.003010     -3.061262      9.382684
  H      -5.370218     -2.931506     -0.039267
  H      -5.386328     -0.481643     -0.631538
  H      -2.378231      0.249081      2.343179
  H      -8.095314     -7.282724      3.404762
  H     -10.475722     -6.595207      3.671679
  H      -9.271829     -2.478146      3.529742
  H      -0.239114     -6.791215      5.587549
  H       1.233768     -5.843918      7.280292
  H      -1.702895     -2.895152      8.286007
  N      -5.440160     -6.200108      4.417973
  H      -6.104551     -5.794937      5.093412
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.596549326150
  N      -3.795182     -4.122822      1.729152
  C      -2.650620     -4.703366      1.008823
  C      -2.278326     -6.024873      1.661461
  N      -3.471571     -6.501811      2.401791
  C      -4.548627     -6.848467      1.441324
  C      -5.890663     -6.886252      2.134911
  N      -5.981867     -5.797639      3.154559
  Mo     -4.088584     -4.739915      3.725253
  N      -2.629867     -5.859459      4.834451
  C      -2.239964     -7.195479      4.371067
  C      -3.163380     -7.657230      3.274073
  H      -2.255710     -7.920335      5.201627
  H      -1.204478     -7.177488      3.989112
  H      -4.107933     -8.014100      3.695441
  H      -2.701001     -8.460084      2.675899
  H      -6.678553     -6.729824      1.389426
  H      -6.075713     -7.841107      2.645874
  H      -4.561102     -6.075832      0.669119
  H      -4.321546     -7.822688      0.976667
  H      -1.771191     -4.033967      1.021147
  H      -2.915606     -4.839322     -0.057527
  H      -1.470297     -5.880040      2.386310
  H      -1.963257     -6.786852      0.928349
  C      -3.861377     -2.731487      1.469655
  C      -4.717351     -2.244753      0.478714
  C      -4.745221     -0.889364      0.147554
  C      -3.896769     -0.030303      0.836246
  F      -3.925910      1.295257      0.539710
  C      -3.033712     -0.466373      1.828875
  C      -3.003488     -1.832055      2.158372
  C      -2.192090     -2.362712      3.257753
  O      -2.556825     -3.431575      3.887292
  C      -0.935749     -1.785525      3.698387
  F      -0.485109     -2.387400      4.840618
  S       0.021798     -0.671124      2.973594
  C      -7.332328     -5.260850      3.267122
  C      -8.354033     -6.209310      3.403452
  C      -9.684130     -5.832805      3.549423
  C      -9.964184     -4.470045      3.571118
  F     -11.248207     -4.070010      3.734009
  C      -8.979895     -3.508888      3.454977
  C      -7.625955     -3.876672      3.289553
  C      -6.580154     -2.852983      3.279631
  O      -5.363220     -3.134338      3.634495
  C      -6.822217     -1.469571      2.947027
  F      -5.794284     -0.674990      3.367004
  S      -8.042949     -0.771115      2.090552
  C      -1.872692     -5.368542      5.861234
  C      -0.593683     -5.938021      6.152657
  C       0.252979     -5.410548      7.104752
  C      -0.157837     -4.293905      7.842675
  F       0.711078     -3.745120      8.730369
  C      -1.405340     -3.752887      7.684608
  C      -2.307752     -4.296744      6.736634
  C      -3.665547     -3.855362      6.688838
  O      -4.424444     -4.081669      5.674750
  C      -4.363140     -3.191923      7.803157
  F      -5.541831     -2.662732      7.368679
  S      -4.004923     -3.089686      9.392126
  H      -5.372076     -2.950662     -0.034157
  H      -5.419757     -0.498284     -0.613874
  H      -2.416259      0.254685      2.359351
  H      -8.102038     -7.269290      3.407330
  H     -10.480489     -6.568312      3.658018
  H      -9.254660     -2.457995      3.502315
  H      -0.229252     -6.782595      5.576024
  H       1.245472     -5.833102      7.265775
  H      -1.699034     -2.897268      8.286214
  N      -5.439751     -6.199053      4.420382
  H      -6.098594     -5.786677      5.096532
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7271.686808207070
  N      -3.793278     -4.123322      1.728929
  C      -2.649106     -4.703748      1.008622
  C      -2.278685     -6.026743      1.659814
  N      -3.472022     -6.502538      2.400364
  C      -4.549836     -6.849007      1.440729
  C      -5.891727     -6.886307      2.135217
  N      -5.982687     -5.796714      3.153498
  Mo     -4.088459     -4.739675      3.724822
  N      -2.629199     -5.858324      4.831207
  C      -2.241079     -7.195782      4.370045
  C      -3.164497     -7.657584      3.273112
  H      -2.258367     -7.919193      5.201779
  H      -1.205491     -7.179754      3.988384
  H      -4.109097     -8.014286      3.694494
  H      -2.702236     -8.460915      2.675400
  H      -6.680068     -6.730556      1.390134
  H      -6.076616     -7.840853      2.646982
  H      -4.562200     -6.076705      0.668265
  H      -4.323767     -7.823469      0.975938
  H      -1.768995     -4.035167      1.022809
  H      -2.913184     -4.837691     -0.058223
  H      -1.469744     -5.884139      2.384095
  H      -1.965425     -6.788599      0.925773
  C      -3.860054     -2.732306      1.467977
  C      -4.712979     -2.246822      0.473767
  C      -4.738128     -0.892236      0.139199
  C      -3.889528     -0.032458      0.827109
  F      -3.916000      1.292239      0.526795
  C      -3.029414     -0.467196      1.822758
  C      -3.002774     -1.831983      2.156256
  C      -2.194104     -2.360421      3.257919
  O      -2.557779     -3.429216      3.887935
  C      -0.939756     -1.779591      3.700220
  F      -0.501950     -2.358940      4.858796
  S       0.008259     -0.652622      2.982492
  C      -7.333160     -5.259902      3.267065
  C      -8.354785     -6.208129      3.404659
  C      -9.684480     -5.831634      3.554163
  C      -9.964110     -4.468804      3.578982
  F     -11.247489     -4.068571      3.746282
  C      -8.979627     -3.507882      3.462011
  C      -7.626294     -3.875990      3.291760
  C      -6.580406     -2.852428      3.280858
  O      -5.362486     -3.132396      3.634702
  C      -6.823735     -1.468957      2.949049
  F      -5.793482     -0.674992      3.364841
  S      -8.039851     -0.771684      2.085032
  C      -1.871966     -5.367987      5.858876
  C      -0.591608     -5.935372      6.148057
  C       0.254083     -5.409262      7.101878
  C      -0.159255     -4.296240      7.843786
  F       0.708088     -3.748846      8.733898
  C      -1.407943     -3.757334      7.687381
  C      -2.308888     -4.299708      6.737192
  C      -3.667193     -3.859367      6.690340
  O      -4.425009     -4.081274      5.674434
  C      -4.365115     -3.199601      7.806408
  F      -5.545169     -2.671804      7.373877
  S      -4.007495     -3.103169      9.396042
  H      -5.367284     -2.952901     -0.039472
  H      -5.410619     -0.502281     -0.624629
  H      -2.411711      0.254523      2.352267
  H      -8.102936     -7.268209      3.406865
  H     -10.480822     -6.567040      3.663728
  H      -9.253768     -2.457009      3.512423
  H      -0.225035     -6.777109      5.568645
  H       1.247555     -5.830116      7.261416
  H      -1.703654     -2.904539      8.292112
  N      -5.439116     -6.201061      4.420777
  H      -6.093231     -5.783937      5.098710
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.594956841603
  N      -3.779902     -4.125439      1.725983
  C      -2.637476     -4.705712      1.006269
  C      -2.278978     -6.037549      1.649942
  N      -3.473481     -6.506356      2.391123
  C      -4.554891     -6.851541      1.435254
  C      -5.896496     -6.885130      2.133791
  N      -5.986990     -5.791024      3.144871
  Mo     -4.087733     -4.736637      3.720735
  N      -2.626407     -5.850599      4.812120
  C      -2.249062     -7.196822      4.364799
  C      -3.171385     -7.658907      3.267316
  H      -2.276636     -7.911384      5.203556
  H      -1.212535     -7.192823      3.986036
  H      -4.116864     -8.014063      3.687916
  H      -2.709568     -8.465544      2.673136
  H      -6.686777     -6.732676      1.390445
  H      -6.081396     -7.838084      2.649520
  H      -4.565447     -6.081297      0.661141
  H      -4.334884     -7.827611      0.970001
  H      -1.753201     -4.042303      1.031782
  H      -2.895551     -4.827826     -0.063522
  H      -1.465147     -5.907915      2.371206
  H      -1.975983     -6.798902      0.910918
  C      -3.848810     -2.736306      1.455717
  C      -4.684830     -2.257299      0.443899
  C      -4.694962     -0.907098      0.091615
  C      -3.845851     -0.043602      0.776028
  F      -3.857235      1.276157      0.455528
  C      -3.003097     -0.471111      1.788828
  C      -2.996864     -1.830767      2.143721
  C      -2.204491     -2.346827      3.258352
  O      -2.562532     -3.415084      3.890944
  C      -0.961236     -1.746077      3.709851
  F      -0.605959     -2.195987      4.950235
  S      -0.074574     -0.550578      3.026177
  C      -7.338254     -5.255759      3.266597
  C      -8.358653     -6.203043      3.414117
  C      -9.685501     -5.827138      3.588269
  C      -9.962896     -4.464113      3.632561
  F     -11.241779     -4.063406      3.829760
  C      -8.978079     -3.504184      3.507850
  C      -7.629120     -3.873523      3.305454
  C      -6.583317     -2.850013      3.286046
  O      -5.358933     -3.120336      3.632737
  C      -6.835530     -1.466544      2.958691
  F      -5.792009     -0.675908      3.349097
  S      -8.026258     -0.777454      2.053503
  C      -1.869518     -5.364373      5.845669
  C      -0.582712     -5.921473      6.123588
  C       0.256921     -5.404746      7.088422
  C      -0.170187     -4.312451      7.852575
  F       0.687810     -3.774814      8.757719
  C      -1.424710     -3.783998      7.704123
  C      -2.316877     -4.316220      6.740157
  C      -3.677646     -3.880275      6.697330
  O      -4.428572     -4.076241      5.670702
  C      -4.377509     -3.240340      7.822324
  F      -5.564147     -2.719215      7.399669
  S      -4.024424     -3.177524      9.415661
  H      -5.336328     -2.964014     -0.072364
  H      -5.355776     -0.523218     -0.685463
  H      -2.384577      0.254149      2.313833
  H      -8.107479     -7.263608      3.405958
  H     -10.481105     -6.562229      3.705905
  H      -9.248484     -2.453649      3.577359
  H      -0.204467     -6.747234      5.528906
  H       1.255130     -5.817195      7.240865
  H      -1.731544     -2.947555      8.326513
  N      -5.435189     -6.210535      4.420214
  H      -6.059021     -5.764736      5.108255
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.596294071286
  N      -3.781647     -4.118441      1.726910
  C      -2.637828     -4.699644      1.009953
  C      -2.276246     -6.026814      1.654292
  N      -3.470370     -6.497261      2.394999
  C      -4.550541     -6.841354      1.438318
  C      -5.889911     -6.880911      2.136637
  N      -5.976723     -5.789088      3.153045
  Mo     -4.084244     -4.733051      3.719393
  N      -2.623309     -5.847850      4.818767
  C      -2.243816     -7.191365      4.367965
  C      -3.165829     -7.652271      3.269186
  H      -2.270179     -7.908387      5.204794
  H      -1.206682     -7.185262      3.990367
  H      -4.111522     -8.007183      3.689222
  H      -2.704026     -8.456896      2.673142
  H      -6.680992     -6.727560      1.393295
  H      -6.071360     -7.834467      2.650241
  H      -4.563880     -6.068042      0.666089
  H      -4.326973     -7.815421      0.971970
  H      -1.754787     -4.035124      1.033960
  H      -2.896102     -4.826022     -0.059257
  H      -1.464024     -5.893950      2.376772
  H      -1.970618     -6.787378      0.915808
  C      -3.855363     -2.730234      1.460585
  C      -4.702130     -2.258646      0.454609
  C      -4.730237     -0.908626      0.105194
  C      -3.889891     -0.039379      0.790260
  F      -3.919797      1.282146      0.476557
  C      -3.035115     -0.460520      1.796371
  C      -3.003284     -1.822061      2.146181
  C      -2.198926     -2.342986      3.259362
  O      -2.561364     -3.413663      3.887516
  C      -0.947809     -1.766428      3.723513
  F      -0.525490     -2.374442      4.872784
  S       0.057846     -0.692997      3.002540
  C      -7.324911     -5.254195      3.274111
  C      -8.345784     -6.202118      3.419559
  C      -9.673256     -5.824087      3.583174
  C      -9.951443     -4.460882      3.616079
  F     -11.232466     -4.060524      3.799035
  C      -8.967419     -3.500277      3.491691
  C      -7.617247     -3.870135      3.303898
  C      -6.573738     -2.845707      3.279932
  O      -5.353991     -3.121035      3.627231
  C      -6.830275     -1.466351      2.943555
  F      -5.812009     -0.656334      3.359020
  S      -8.056171     -0.790915      2.075923
  C      -1.870374     -5.360688      5.851960
  C      -0.584323     -5.918067      6.132069
  C       0.254564     -5.399455      7.096191
  C      -0.172799     -4.305223      7.857260
  F       0.686212     -3.764845      8.759613
  C      -1.426548     -3.776331      7.707060
  C      -2.319568     -4.310162      6.744680
  C      -3.680745     -3.876673      6.696384
  O      -4.427937     -4.078987      5.668417
  C      -4.392163     -3.237381      7.815212
  F      -5.571929     -2.710498      7.379837
  S      -4.051592     -3.160574      9.410228
  H      -5.349473     -2.972557     -0.056632
  H      -5.399353     -0.529258     -0.666899
  H      -2.426619      0.270143      2.321734
  H      -8.095354     -7.262380      3.417101
  H     -10.469222     -6.558897      3.698704
  H      -9.239468     -2.448961      3.548818
  H      -0.207347     -6.744895      5.537780
  H       1.252659     -5.811337      7.249464
  H      -1.732089     -2.937665      8.325895
  N      -5.443325     -6.196682      4.403713
  H      -6.089297     -5.768125      5.084697
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.595672598122
  N      -3.769730     -4.119689      1.712088
  C      -2.632268     -4.721832      0.997630
  C      -2.262463     -6.036917      1.663947
  N      -3.465289     -6.503272      2.395141
  C      -4.539947     -6.820374      1.423899
  C      -5.881213     -6.874970      2.120544
  N      -5.968453     -5.788644      3.147247
  Mo     -4.071893     -4.734158      3.708443
  N      -2.605935     -5.851290      4.813042
  C      -2.244659     -7.202354      4.363336
  C      -3.180759     -7.658837      3.272013
  H      -2.280916     -7.915233      5.203373
  H      -1.208386     -7.211424      3.983494
  H      -4.131530     -7.990768      3.699623
  H      -2.734169     -8.475105      2.679838
  H      -6.671128     -6.714025      1.378021
  H      -6.051682     -7.831846      2.632203
  H      -4.549558     -6.032665      0.666729
  H      -4.315292     -7.785938      0.940019
  H      -1.747982     -4.058554      0.994960
  H      -2.897913     -4.872908     -0.066484
  H      -1.462171     -5.885007      2.395579
  H      -1.942961     -6.804324      0.938292
  C      -3.844531     -2.731430      1.444978
  C      -4.714503     -2.256947      0.460027
  C      -4.783638     -0.898501      0.148730
  C      -3.950209     -0.026214      0.839700
  F      -4.016857      1.301389      0.559469
  C      -3.069254     -0.451790      1.820979
  C      -3.000276     -1.820074      2.134887
  C      -2.193427     -2.340984      3.242531
  O      -2.550574     -3.410192      3.874798
  C      -0.943693     -1.751080      3.691280
  F      -0.489940     -2.358947      4.828133
  S       0.027246     -0.659187      2.951541
  C      -7.316751     -5.251174      3.271457
  C      -8.333796     -6.202114      3.422351
  C      -9.661679     -5.827413      3.592180
  C      -9.942833     -4.464767      3.626220
  F     -11.223633     -4.068842      3.819353
  C      -8.962677     -3.501649      3.489728
  C      -7.612342     -3.868048      3.298201
  C      -6.564032     -2.847832      3.255779
  O      -5.345934     -3.128645      3.606641
  C      -6.814279     -1.468992      2.912579
  F      -5.787370     -0.663858      3.314640
  S      -8.065007     -0.783749      2.089456
  C      -1.867290     -5.375682      5.860038
  C      -0.600558     -5.960274      6.174088
  C       0.229812     -5.452101      7.150586
  C      -0.184041     -4.338613      7.890891
  F       0.671780     -3.808636      8.802662
  C      -1.421031     -3.781427      7.710897
  C      -2.308492     -4.308468      6.739374
  C      -3.659602     -3.849172      6.672845
  O      -4.406236     -4.073056      5.647786
  C      -4.370292     -3.169209      7.766202
  F      -5.522525     -2.609289      7.300990
  S      -4.050781     -3.070161      9.364470
  H      -5.329449     -2.976722     -0.081774
  H      -5.469333     -0.517299     -0.607632
  H      -2.481108      0.282021      2.366734
  H      -8.081282     -7.261837      3.423314
  H     -10.453823     -6.565028      3.716018
  H      -9.237921     -2.451275      3.545458
  H      -0.230668     -6.801587      5.595943
  H       1.214237     -5.886036      7.329851
  H      -1.720010     -2.929628      8.314835
  N      -5.411951     -6.205674      4.406900
  H      -6.061119     -5.783312      5.078742
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.595744207702
  N      -3.790460     -4.131012      1.732355
  C      -2.649505     -4.719465      1.011622
  C      -2.275505     -6.037274      1.670217
  N      -3.472189     -6.515029      2.406865
  C      -4.544966     -6.847238      1.436440
  C      -5.894335     -6.879250      2.117937
  N      -5.982810     -5.801500      3.153133
  Mo     -4.081871     -4.756621      3.728271
  N      -2.619133     -5.873909      4.832355
  C      -2.235871     -7.212990      4.368541
  C      -3.171023     -7.672483      3.278237
  H      -2.251411     -7.934867      5.201600
  H      -1.202793     -7.201857      3.980217
  H      -4.116973     -8.016176      3.707743
  H      -2.719439     -8.480802      2.679325
  H      -6.674578     -6.705452      1.368898
  H      -6.090979     -7.837896      2.618097
  H      -4.545363     -6.068731      0.670856
  H      -4.321511     -7.820809      0.968162
  H      -1.768501     -4.051846      1.014587
  H      -2.920632     -4.863759     -0.052105
  H      -1.472410     -5.886807      2.399136
  H      -1.953555     -6.799662      0.940410
  C      -3.852428     -2.739500      1.468658
  C      -4.712089     -2.254571      0.479813
  C      -4.756543     -0.895955      0.161165
  C      -3.922586     -0.031782      0.862290
  F      -3.964741      1.295354      0.574505
  C      -3.060137     -0.465776      1.856026
  C      -3.015880     -1.833125      2.173702
  C      -2.212430     -2.355942      3.276870
  O      -2.567507     -3.429384      3.901748
  C      -0.971066     -1.749706      3.718883
  F      -0.480657     -2.364344      4.837760
  S      -0.047345     -0.617325      2.979094
  C      -7.333800     -5.257663      3.258503
  C      -8.358018     -6.201898      3.402125
  C      -9.686465     -5.819644      3.550393
  C      -9.961921     -4.456192      3.558253
  F     -11.244496     -4.050990      3.719338
  C      -8.974011     -3.499269      3.436965
  C      -7.620842     -3.872424      3.275768
  C      -6.567304     -2.854252      3.276559
  O      -5.355216     -3.150093      3.635478
  C      -6.792761     -1.468450      2.942599
  F      -5.761473     -0.685928      3.374876
  S      -8.011594     -0.753426      2.097213
  C      -1.865154     -5.379324      5.859934
  C      -0.586640     -5.946282      6.158001
  C       0.259568     -5.410826      7.106083
  C      -0.151729     -4.287638      7.834245
  F       0.717372     -3.733519      8.718498
  C      -1.397120     -3.744944      7.669526
  C      -2.298376     -4.296276      6.724965
  C      -3.656375     -3.858931      6.679782
  O      -4.418812     -4.115157      5.674327
  C      -4.351536     -3.176419      7.782030
  F      -5.533036     -2.657743      7.341649
  S      -3.987082     -3.040396      9.367340
  H      -5.350612     -2.965465     -0.046609
  H      -5.429663     -0.507116     -0.602586
  H      -2.453612      0.258392      2.397602
  H      -8.110987     -7.262985      3.411675
  H     -10.484645     -6.552659      3.663326
  H      -9.245452     -2.447901      3.478820
  H      -0.221540     -6.794822      5.587729
  H       1.252212     -5.831483      7.271036
  H      -1.691323     -2.884054      8.263862
  N      -5.440148     -6.213999      4.432584
  H      -6.096154     -5.786368      5.102527
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.596714283491
  N      -3.788607     -4.123099      1.728398
  C      -2.648780     -4.707095      1.008181
  C      -2.280818     -6.029689      1.658895
  N      -3.474650     -6.501790      2.398753
  C      -4.551147     -6.844996      1.435820
  C      -5.895131     -6.879340      2.125699
  N      -5.983164     -5.794079      3.148012
  Mo     -4.089363     -4.740065      3.722329
  N      -2.633505     -5.857977      4.828991
  C      -2.251137     -7.198879      4.371992
  C      -3.172285     -7.658191      3.271845
  H      -2.275149     -7.919745      5.205668
  H      -1.214385     -7.189119      3.993602
  H      -4.118548     -8.014367      3.689687
  H      -2.708906     -8.461323      2.675012
  H      -6.681183     -6.718478      1.379610
  H      -6.085274     -7.835344      2.633298
  H      -4.558911     -6.070716      0.665839
  H      -4.327123     -7.818964      0.968667
  H      -1.766757     -4.040788      1.020636
  H      -2.915165     -4.840839     -0.058146
  H      -1.471530     -5.889883      2.383465
  H      -1.969302     -6.792125      0.924673
  C      -3.850560     -2.731859      1.465117
  C      -4.701648     -2.245766      0.469886
  C      -4.721390     -0.891542      0.132647
  C      -3.871754     -0.032765      0.821286
  F      -3.891440      1.290824      0.516049
  C      -3.016183     -0.468323      1.820339
  C      -2.997504     -1.831867      2.157328
  C      -2.192957     -2.361673      3.257269
  O      -2.553942     -3.431738      3.886084
  C      -0.939712     -1.774402      3.694596
  F      -0.487732     -2.350318      4.849981
  S      -0.008363     -0.638305      2.969530
  C      -7.331823     -5.258084      3.268168
  C      -8.349018     -6.209727      3.410707
  C      -9.678662     -5.838549      3.570591
  C      -9.961607     -4.476370      3.599849
  F     -11.244866     -4.080300      3.777545
  C      -8.980151     -3.512335      3.477545
  C      -7.626537     -3.875900      3.296139
  C      -6.581591     -2.850904      3.281794
  O      -5.361354     -3.128101      3.632488
  C      -6.827396     -1.468429      2.946745
  F      -5.798825     -0.672573      3.363691
  S      -8.039348     -0.775222      2.073439
  C      -1.874725     -5.364946      5.855780
  C      -0.590263     -5.923801      6.143215
  C       0.252531     -5.396109      7.099164
  C      -0.168134     -4.289606      7.847034
  F       0.694944     -3.741137      8.740610
  C      -1.419988     -3.757668      7.692120
  C      -2.315097     -4.301483      6.737606
  C      -3.674192     -3.863530      6.691155
  O      -4.427283     -4.078229      5.671002
  C      -4.377324     -3.216117      7.811153
  F      -5.561022     -2.694226      7.381083
  S      -4.023005     -3.130537      9.402234
  H      -5.358948     -2.950036     -0.042056
  H      -5.390741     -0.501363     -0.633824
  H      -2.393618      0.252354      2.347354
  H      -8.092690     -7.268945      3.409347
  H     -10.471374     -6.577265      3.684248
  H      -9.257311     -2.462630      3.532837
  H      -0.216678     -6.760150      5.560294
  H       1.249104     -5.810615      7.255951
  H      -1.722225     -2.909167      8.300183
  N      -5.437997     -6.205675      4.420328
  H      -6.076751     -5.771638      5.101274
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.596923821171
  N      -3.782526     -4.125514      1.726387
  C      -2.635841     -4.701275      1.011993
  C      -2.275130     -6.025784      1.661027
  N      -3.470333     -6.497737      2.398235
  C      -4.547611     -6.842149      1.436510
  C      -5.891632     -6.877052      2.128350
  N      -5.982019     -5.789727      3.149807
  Mo     -4.087708     -4.738458      3.717754
  N      -2.633778     -5.852496      4.823541
  C      -2.248669     -7.194451      4.372356
  C      -3.166270     -7.655023      3.270305
  H      -2.275754     -7.912607      5.208335
  H      -1.210682     -7.186783      3.997141
  H      -4.112065     -8.015648      3.684927
  H      -2.698812     -8.454943      2.672687
  H      -6.679449     -6.717887      1.383102
  H      -6.079716     -7.832768      2.636514
  H      -4.556626     -6.068148      0.665480
  H      -4.323417     -7.815723      0.969214
  H      -1.754435     -4.034430      1.035998
  H      -2.892627     -4.830304     -0.057164
  H      -1.466463     -5.890903      2.387394
  H      -1.964714     -6.787634      0.925848
  C      -3.851878     -2.734874      1.459640
  C      -4.699041     -2.256129      0.457493
  C      -4.722288     -0.903642      0.114526
  C      -3.877041     -0.040145      0.801403
  F      -3.902379      1.282668      0.492685
  C      -3.021876     -0.468291      1.804026
  C      -2.996305     -1.831198      2.146204
  C      -2.194209     -2.355878      3.254549
  O      -2.558675     -3.423672      3.885361
  C      -0.942330     -1.775224      3.707358
  F      -0.518477     -2.352168      4.872463
  S       0.020529     -0.657484      2.995321
  C      -7.330693     -5.255464      3.272852
  C      -8.351839     -6.202321      3.424057
  C      -9.678538     -5.823537      3.590834
  C      -9.955614     -4.460037      3.620533
  F     -11.235391     -4.056865      3.806737
  C      -8.970738     -3.500650      3.490608
  C      -7.621028     -3.872566      3.300556
  C      -6.576287     -2.850012      3.275875
  O      -5.355335     -3.123354      3.623964
  C      -6.828687     -1.469974      2.938834
  F      -5.799990     -0.667556      3.343355
  S      -8.046131     -0.790238      2.062807
  C      -1.875970     -5.359097      5.850280
  C      -0.587671     -5.912128      6.127089
  C       0.253697     -5.389211      7.086592
  C      -0.174340     -4.293774      7.846422
  F       0.685522     -3.749150      8.745297
  C      -1.430180     -3.768264      7.698120
  C      -2.324802     -4.306174      6.739397
  C      -3.687623     -3.876767      6.693838
  O      -4.436103     -4.077644      5.667361
  C      -4.395654     -3.247403      7.821283
  F      -5.583703     -2.729588      7.396992
  S      -4.042778     -3.176483      9.413444
  H      -5.349562     -2.965627     -0.055782
  H      -5.391228     -0.518429     -0.654799
  H      -2.407586      0.257150      2.331883
  H      -8.100840     -7.262566      3.424452
  H     -10.474527     -6.557521      3.711406
  H      -9.241557     -2.448980      3.546432
  H      -0.210692     -6.740074      5.533879
  H       1.253288     -5.798717      7.236742
  H      -1.735819     -2.928279      8.315714
  N      -5.440314     -6.203800      4.407289
  H      -6.079011     -5.775053      5.096717
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597017826390
  N      -3.784015     -4.122056      1.725768
  C      -2.639348     -4.702852      1.010512
  C      -2.276483     -6.027080      1.659831
  N      -3.472495     -6.497504      2.397507
  C      -4.549789     -6.840841      1.435306
  C      -5.893595     -6.876750      2.126481
  N      -5.981870     -5.790483      3.148504
  Mo     -4.089203     -4.737032      3.717026
  N      -2.635803     -5.852597      4.825027
  C      -2.252582     -7.194882      4.372616
  C      -3.169495     -7.654920      3.269222
  H      -2.280798     -7.913431      5.208159
  H      -1.214500     -7.187633      3.998048
  H      -4.115686     -8.015473      3.683026
  H      -2.701850     -8.454870      2.671401
  H      -6.681060     -6.716809      1.381178
  H      -6.081928     -7.832595      2.634449
  H      -4.558546     -6.066014      0.665315
  H      -4.325620     -7.814044      0.967146
  H      -1.757140     -4.037017      1.030649
  H      -2.898479     -4.833573     -0.058017
  H      -1.467747     -5.891207      2.385848
  H      -1.965943     -6.789299      0.924922
  C      -3.850917     -2.731305      1.461075
  C      -4.699914     -2.248775      0.462394
  C      -4.717923     -0.896208      0.119467
  C      -3.866448     -0.036307      0.803635
  F      -3.885912      1.286353      0.493972
  C      -3.010997     -0.468247      1.804405
  C      -2.992404     -1.830898      2.147432
  C      -2.189478     -2.359580      3.252467
  O      -2.554177     -3.427542      3.883266
  C      -0.935199     -1.780588      3.699918
  F      -0.500366     -2.365146      4.856960
  S       0.022384     -0.662182      2.982104
  C      -7.330289     -5.256814      3.274400
  C      -8.348631     -6.206907      3.422117
  C      -9.676517     -5.832310      3.589163
  C      -9.956926     -4.469526      3.623207
  F     -11.237914     -4.070809      3.810257
  C      -8.974684     -3.507102      3.495790
  C      -7.623772     -3.874407      3.304392
  C      -6.579791     -2.849833      3.278730
  O      -5.357700     -3.122009      3.625546
  C      -6.833693     -1.470139      2.940242
  F      -5.808279     -0.665682      3.348748
  S      -8.051977     -0.791384      2.064523
  C      -1.877741     -5.358706      5.851770
  C      -0.589405     -5.910767      6.131489
  C       0.251034     -5.385879      7.090878
  C      -0.177169     -4.289330      7.848741
  F       0.681993     -3.742911      8.747260
  C      -1.432792     -3.764383      7.698659
  C      -2.326005     -4.304718      6.740192
  C      -3.687796     -3.872949      6.693401
  O      -4.435371     -4.073409      5.666178
  C      -4.396809     -3.242035      7.819126
  F      -5.582886     -2.722162      7.392418
  S      -4.046843     -3.171704      9.412008
  H      -5.355159     -2.955079     -0.049322
  H      -5.387158     -0.508230     -0.648216
  H      -2.390793      0.254349      2.329671
  H      -8.094552     -7.266516      3.418812
  H     -10.470503     -6.568970      3.706847
  H      -9.248751     -2.456612      3.554233
  H      -0.210981     -6.739216      5.540345
  H       1.250782     -5.794538      7.242353
  H      -1.739457     -2.923297      8.314307
  N      -5.436760     -6.205663      4.406820
  H      -6.069347     -5.774598      5.095732
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597113428655
  N      -3.785916     -4.122271      1.725137
  C      -2.640447     -4.703374      1.009495
  C      -2.276070     -6.027173      1.660708
  N      -3.472574     -6.498065      2.398780
  C      -4.549502     -6.840859      1.435487
  C      -5.894079     -6.875538      2.125445
  N      -5.982282     -5.791981      3.150239
  Mo     -4.089961     -4.737655      3.716736
  N      -2.637674     -5.853635      4.827212
  C      -2.253282     -7.195339      4.374082
  C      -3.168846     -7.656025      3.269337
  H      -2.281778     -7.914248      5.209324
  H      -1.214917     -7.187345      4.000537
  H      -4.114877     -8.018578      3.681785
  H      -2.699430     -8.454437      2.670637
  H      -6.680345     -6.712473      1.379687
  H      -6.084460     -7.832103      2.631454
  H      -4.557268     -6.065835      0.665804
  H      -4.325350     -7.814055      0.967303
  H      -1.758809     -4.036845      1.027814
  H      -2.899952     -4.835718     -0.058770
  H      -1.467948     -5.889380      2.386958
  H      -1.964411     -6.790126      0.927062
  C      -3.851856     -2.731355      1.461960
  C      -4.703471     -2.246017      0.466974
  C      -4.720355     -0.892776      0.126375
  C      -3.865840     -0.035024      0.809616
  F      -3.884079      1.288092      0.501755
  C      -3.008027     -0.469734      1.807221
  C      -2.990656     -1.832949      2.147606
  C      -2.185833     -2.363918      3.249984
  O      -2.550775     -3.431202      3.881720
  C      -0.929224     -1.786207      3.692274
  F      -0.489350     -2.370835      4.847191
  S       0.021983     -0.664059      2.971889
  C      -7.331222     -5.257198      3.275690
  C      -8.349264     -6.207576      3.423062
  C      -9.677522     -5.832989      3.587830
  C      -9.958249     -4.470220      3.619488
  F     -11.239710     -4.071816      3.803945
  C      -8.976340     -3.507652      3.492267
  C      -7.624912     -3.874549      3.303257
  C      -6.580230     -2.849709      3.277587
  O      -5.358082     -3.121527      3.625401
  C      -6.832935     -1.470213      2.936932
  F      -5.807400     -0.666053      3.345330
  S      -8.052485     -0.790777      2.063457
  C      -1.878941     -5.358398      5.852754
  C      -0.590353     -5.909433      6.132882
  C       0.250105     -5.382968      7.091441
  C      -0.178151     -4.285706      7.848124
  F       0.681178     -3.737401      8.745342
  C      -1.434049     -3.761660      7.697875
  C      -2.327190     -4.303797      6.740500
  C      -3.688606     -3.871452      6.693259
  O      -4.436226     -4.071277      5.665710
  C      -4.397759     -3.243035      7.820058
  F      -5.583676     -2.722016      7.394404
  S      -4.046710     -3.175128      9.412736
  H      -5.361621     -2.950369     -0.043709
  H      -5.391092     -0.502606     -0.638883
  H      -2.384902      0.250951      2.331877
  H      -8.094700     -7.267092      3.420916
  H     -10.471625     -6.569662      3.704878
  H      -9.251075     -2.457382      3.549037
  H      -0.211587     -6.738273      5.542591
  H       1.250237     -5.790752      7.242828
  H      -1.740851     -2.919608      8.312226
  N      -5.433550     -6.209298      4.408340
  H      -6.060812     -5.777957      5.101583
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597390167556
  N      -3.785786     -4.123062      1.721234
  C      -2.636059     -4.706743      1.008236
  C      -2.271927     -6.032014      1.661979
  N      -3.472655     -6.501331      2.398801
  C      -4.548615     -6.841352      1.431384
  C      -5.897748     -6.867007      2.115963
  N      -5.983136     -5.790591      3.148329
  Mo     -4.090687     -4.741152      3.710604
  N      -2.646249     -5.857116      4.828800
  C      -2.258840     -7.198455      4.376691
  C      -3.169140     -7.661179      3.266625
  H      -2.290219     -7.916318      5.212791
  H      -1.219340     -7.191440      4.007041
  H      -4.115802     -8.028925      3.673051
  H      -2.693632     -8.454732      2.665956
  H      -6.678423     -6.691816      1.367251
  H      -6.099110     -7.824851      2.615658
  H      -4.549895     -6.066959      0.661189
  H      -4.326414     -7.815881      0.965332
  H      -1.754958     -4.040021      1.026386
  H      -2.893435     -4.839978     -0.060304
  H      -1.466485     -5.892992      2.390766
  H      -1.958867     -6.796443      0.930654
  C      -3.848987     -2.731538      1.460121
  C      -4.699125     -2.242137      0.466233
  C      -4.707782     -0.888838      0.124425
  C      -3.847911     -0.035625      0.806563
  F      -3.858110      1.287311      0.496765
  C      -2.991807     -0.474036      1.804209
  C      -2.982060     -1.837107      2.145077
  C      -2.179808     -2.370572      3.248754
  O      -2.548623     -3.436236      3.881357
  C      -0.922115     -1.795213      3.690671
  F      -0.479213     -2.385388      4.841276
  S       0.025478     -0.668644      2.972524
  C      -7.333954     -5.254546      3.284067
  C      -8.350322     -6.205813      3.434583
  C      -9.677832     -5.830028      3.606018
  C      -9.957418     -4.467149      3.641091
  F     -11.237948     -4.068731      3.832084
  C      -8.976569     -3.504474      3.510506
  C      -7.626268     -3.871414      3.314121
  C      -6.578495     -2.847039      3.280046
  O      -5.354280     -3.118944      3.622498
  C      -6.830324     -1.468743      2.933481
  F      -5.803073     -0.664301      3.335231
  S      -8.052182     -0.792671      2.060476
  C      -1.886321     -5.353619      5.849668
  C      -0.591291     -5.889964      6.124683
  C       0.247509     -5.353989      7.079524
  C      -0.189999     -4.262029      7.838246
  F       0.665863     -3.704420      8.732976
  C      -1.451870     -3.751394      7.692075
  C      -2.342264     -4.302017      6.737339
  C      -3.707804     -3.882681      6.693753
  O      -4.453089     -4.079194      5.662904
  C      -4.421392     -3.274392      7.828071
  F      -5.618686     -2.771002      7.412237
  S      -4.062642     -3.211132      9.419120
  H      -5.362431     -2.943090     -0.042446
  H      -5.376331     -0.495169     -0.640923
  H      -2.363122      0.242747      2.327765
  H      -8.095316     -7.265156      3.428988
  H     -10.472258     -6.566133      3.724907
  H      -9.251102     -2.454647      3.570128
  H      -0.205800     -6.714478      5.532840
  H       1.253162     -5.749989      7.225584
  H      -1.765055     -2.912069      8.307109
  N      -5.424157     -6.223902      4.397864
  H      -6.027420     -5.793682      5.108823
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597563740049
  N      -3.791292     -4.121456      1.718633
  C      -2.640089     -4.703507      1.003842
  C      -2.272205     -6.027775      1.660367
  N      -3.470745     -6.500739      2.399715
  C      -4.548796     -6.841947      1.434396
  C      -5.898290     -6.864796      2.119084
  N      -5.983197     -5.793780      3.156769
  Mo     -4.092506     -4.739463      3.708781
  N      -2.647363     -5.855045      4.830762
  C      -2.254175     -7.193917      4.378137
  C      -3.159363     -7.660382      3.265006
  H      -2.284828     -7.912554      5.213630
  H      -1.213686     -7.182414      4.011416
  H      -4.103480     -8.037193      3.668605
  H      -2.676750     -8.448240      2.662340
  H      -6.677695     -6.683002      1.370487
  H      -6.102690     -7.823608      2.615317
  H      -4.550188     -6.069026      0.662750
  H      -4.327789     -7.817215      0.969585
  H      -1.760767     -4.034621      1.019530
  H      -2.898205     -4.838974     -0.064223
  H      -1.466615     -5.884626      2.388134
  H      -1.958352     -6.792618      0.929946
  C      -3.854521     -2.730133      1.461695
  C      -4.707836     -2.235476      0.473116
  C      -4.712122     -0.881855      0.133026
  C      -3.844116     -0.033290      0.810567
  F      -3.850470      1.290159      0.502763
  C      -2.983167     -0.477027      1.801692
  C      -2.977291     -1.840743      2.139901
  C      -2.171156     -2.378017      3.239548
  O      -2.542375     -3.440136      3.876846
  C      -0.906648     -1.810165      3.672940
  F      -0.460860     -2.402839      4.820568
  S       0.045877     -0.694216      2.945143
  C      -7.334325     -5.256451      3.291510
  C      -8.351466     -6.206277      3.444327
  C      -9.678986     -5.827853      3.610279
  C      -9.957731     -4.464750      3.637565
  F     -11.238583     -4.064760      3.823067
  C      -8.976065     -3.503344      3.504621
  C      -7.626004     -3.872615      3.313045
  C      -6.578845     -2.847432      3.275656
  O      -5.354873     -3.115066      3.621322
  C      -6.833249     -1.470632      2.925794
  F      -5.806270     -0.663248      3.321774
  S      -8.062664     -0.798534      2.060285
  C      -1.889198     -5.350710      5.851836
  C      -0.593119     -5.884497      6.125775
  C       0.243244     -5.348558      7.082825
  C      -0.197731     -4.259610      7.843469
  F       0.656486     -3.700470      8.738952
  C      -1.461120     -3.752273      7.697753
  C      -2.349970     -4.303467      6.741962
  C      -3.715452     -3.884027      6.695339
  O      -4.458237     -4.073718      5.660975
  C      -4.432501     -3.285433      7.831793
  F      -5.626832     -2.774664      7.416813
  S      -4.077475     -3.236769      9.424356
  H      -5.378183     -2.932223     -0.032081
  H      -5.383200     -0.484187     -0.628068
  H      -2.347825      0.236157      2.322077
  H      -8.097811     -7.265936      3.443873
  H     -10.475007     -6.562091      3.730097
  H      -9.249930     -2.452947      3.558236
  H      -0.204756     -6.705562      5.530947
  H       1.250309     -5.741277      7.228241
  H      -1.776497     -2.914547      8.313811
  N      -5.416696     -6.231289      4.395261
  H      -6.003654     -5.803941      5.123535
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597703954839
  N      -3.789568     -4.123823      1.715658
  C      -2.637755     -4.705797      1.001645
  C      -2.270617     -6.030342      1.657780
  N      -3.468772     -6.504076      2.396730
  C      -4.548355     -6.843890      1.431999
  C      -5.900550     -6.858437      2.114121
  N      -5.983105     -5.790801      3.155783
  Mo     -4.091249     -4.741789      3.704574
  N      -2.648333     -5.856199      4.827796
  C      -2.252193     -7.194416      4.376384
  C      -3.155425     -7.663063      3.262423
  H      -2.282174     -7.912682      5.212301
  H      -1.211328     -7.182068      4.010421
  H      -4.099278     -8.042315      3.664248
  H      -2.669488     -8.448990      2.660267
  H      -6.676048     -6.668338      1.363269
  H      -6.112623     -7.817409      2.606522
  H      -4.545547     -6.073769      0.657475
  H      -4.330842     -7.821398      0.970448
  H      -1.758893     -4.036541      1.018173
  H      -2.895697     -4.840325     -0.066342
  H      -1.465752     -5.887055      2.386382
  H      -1.957495     -6.794634      0.926628
  C      -3.852664     -2.731801      1.459313
  C      -4.701006     -2.238507      0.465706
  C      -4.704055     -0.885398      0.123231
  C      -3.839099     -0.036068      0.803110
  F      -3.845172      1.287299      0.494574
  C      -2.981504     -0.478451      1.797822
  C      -2.975356     -1.841946      2.137351
  C      -2.173024     -2.377044      3.241800
  O      -2.547365     -3.438245      3.878868
  C      -0.909827     -1.811183      3.681745
  F      -0.477388     -2.398046      4.837790
  S       0.056369     -0.705061      2.956505
  C      -7.333675     -5.252978      3.297733
  C      -8.351322     -6.200867      3.457522
  C      -9.677126     -5.819193      3.629866
  C      -9.952965     -4.455624      3.656213
  F     -11.232078     -4.052524      3.847544
  C      -8.969937     -3.496138      3.517514
  C      -7.621910     -3.868669      3.319787
  C      -6.573583     -2.845032      3.277349
  O      -5.349292     -3.114106      3.619115
  C      -6.826448     -1.469007      2.923748
  F      -5.798600     -0.661771      3.317330
  S      -8.052739     -0.798945      2.052107
  C      -1.892680     -5.348179      5.848772
  C      -0.592229     -5.872471      6.118904
  C       0.241833     -5.331106      7.074874
  C      -0.206946     -4.246881      7.837821
  F       0.644188     -3.682692      8.733032
  C      -1.474673     -3.748917      7.694969
  C      -2.361046     -4.304629      6.739441
  C      -3.731091     -3.898387      6.696018
  O      -4.472523     -4.088720      5.660646
  C      -4.451860     -3.312083      7.836376
  F      -5.654098     -2.815070      7.426890
  S      -4.093215     -3.264402      9.428281
  H      -5.368883     -2.936513     -0.040991
  H      -5.371632     -0.488781     -0.641476
  H      -2.348634      0.235346      2.319947
  H      -8.099861     -7.260954      3.457546
  H     -10.474314     -6.551235      3.755017
  H      -9.241187     -2.444951      3.571311
  H      -0.199134     -6.689481      5.521376
  H       1.252293     -5.715967      7.217672
  H      -1.795046     -2.914638      8.313063
  N      -5.412118     -6.239358      4.383927
  H      -5.984264     -5.816101      5.126088
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597767192848
  N      -3.789844     -4.123615      1.712888
  C      -2.640595     -4.705850      0.997027
  C      -2.270938     -6.027856      1.653951
  N      -3.466614     -6.504794      2.392635
  C      -4.548150     -6.844549      1.430448
  C      -5.901422     -6.856399      2.112147
  N      -5.983044     -5.788857      3.154611
  Mo     -4.091103     -4.741552      3.702243
  N      -2.644929     -5.855575      4.824379
  C      -2.246526     -7.192418      4.371413
  C      -3.150759     -7.662014      3.259311
  H      -2.273181     -7.912175      5.206207
  H      -1.206045     -7.176830      4.003781
  H      -4.093862     -8.041369      3.662870
  H      -2.664600     -8.448353      2.658043
  H      -6.675643     -6.663468      1.360565
  H      -6.115001     -7.815145      2.604153
  H      -4.544565     -6.077156      0.653225
  H      -4.332925     -7.823677      0.971031
  H      -1.762191     -4.035830      1.009877
  H      -2.901743     -4.842532     -0.069875
  H      -1.466737     -5.881552      2.382780
  H      -1.955963     -6.790847      0.922112
  C      -3.852217     -2.730699      1.457535
  C      -4.695772     -2.237673      0.459402
  C      -4.696858     -0.884939      0.115322
  C      -3.833175     -0.035608      0.796877
  F      -3.837336      1.287501      0.487457
  C      -2.978948     -0.478025      1.794419
  C      -2.975067     -1.841119      2.135507
  C      -2.176362     -2.375152      3.242659
  O      -2.552992     -3.435522      3.879966
  C      -0.915081     -1.808841      3.686295
  F      -0.488052     -2.391800      4.846879
  S       0.058996     -0.710974      2.958715
  C      -7.332703     -5.253191      3.303499
  C      -8.350097     -6.200382      3.467569
  C      -9.675441     -5.818306      3.642783
  C      -9.951073     -4.454700      3.668045
  F     -11.229621     -4.050757      3.861375
  C      -8.967800     -3.495605      3.525030
  C      -7.620486     -3.869224      3.325330
  C      -6.573173     -2.846008      3.278737
  O      -5.348884     -3.115539      3.619140
  C      -6.827737     -1.469692      2.928014
  F      -5.796776     -0.663393      3.315783
  S      -8.055992     -0.799202      2.059616
  C      -1.893828     -5.348748      5.848434
  C      -0.594337     -5.874349      6.122311
  C       0.237023     -5.333290      7.080591
  C      -0.213601     -4.248471      7.842000
  F       0.635644     -3.685083      8.739591
  C      -1.480752     -3.749865      7.696012
  C      -2.365050     -4.305461      6.738187
  C      -3.736098     -3.902662      6.694091
  O      -4.478043     -4.100010      5.660369
  C      -4.457491     -3.311245      7.831552
  F      -5.660269     -2.817625      7.419858
  S      -4.100364     -3.258331      9.423845
  H      -5.360881     -2.936229     -0.050211
  H      -5.361115     -0.488757     -0.652487
  H      -2.347090      0.235849      2.317752
  H      -8.099489     -7.260671      3.468445
  H     -10.472376     -6.549937      3.771727
  H      -9.238376     -2.443974      3.576936
  H      -0.200393     -6.691437      5.525277
  H       1.246695     -5.718831      7.227035
  H      -1.802697     -2.916122      8.313993
  N      -5.408973     -6.243776      4.376373
  H      -5.977082     -5.823349      5.124373
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597807488039
  N      -3.792121     -4.124130      1.712205
  C      -2.645659     -4.706706      0.993871
  C      -2.271609     -6.026052      1.651168
  N      -3.465078     -6.505998      2.390018
  C      -4.548127     -6.845993      1.430093
  C      -5.902696     -6.855189      2.109780
  N      -5.982650     -5.789415      3.154539
  Mo     -4.091940     -4.741924      3.702681
  N      -2.642473     -5.856615      4.824508
  C      -2.241961     -7.191572      4.367963
  C      -3.147237     -7.661622      3.257359
  H      -2.264458     -7.914027      5.200596
  H      -1.202001     -7.171529      3.998492
  H      -4.089686     -8.041047      3.662400
  H      -2.661031     -8.448580      2.656774
  H      -6.675010     -6.658672      1.357052
  H      -6.119541     -7.814276      2.599432
  H      -4.543287     -6.081242      0.650297
  H      -4.335085     -7.826758      0.972895
  H      -1.767996     -4.035569      1.001902
  H      -2.910828     -4.846212     -0.071792
  H      -1.467811     -5.876646      2.379866
  H      -1.953930     -6.787641      0.918837
  C      -3.853963     -2.729996      1.459750
  C      -4.698146     -2.236113      0.462405
  C      -4.700067     -0.883026      0.119846
  C      -3.836600     -0.034089      0.802330
  F      -3.841737      1.289410      0.494945
  C      -2.981535     -0.477670      1.798701
  C      -2.976962     -1.841163      2.138307
  C      -2.177566     -2.377510      3.243965
  O      -2.555549     -3.437999      3.880420
  C      -0.914830     -1.814797      3.686516
  F      -0.491198     -2.394493      4.850482
  S       0.064380     -0.722724      2.956643
  C      -7.331038     -5.253255      3.304987
  C      -8.347944     -6.200197      3.472532
  C      -9.673695     -5.818868      3.646188
  C      -9.950247     -4.455304      3.665143
  F     -11.229181     -4.051296      3.855486
  C      -8.967144     -3.496182      3.519891
  C      -7.619162     -3.869281      3.322750
  C      -6.572297     -2.845885      3.279224
  O      -5.348854     -3.117270      3.621246
  C      -6.824954     -1.469306      2.927975
  F      -5.795524     -0.663452      3.321488
  S      -8.049079     -0.797028      2.055269
  C      -1.894268     -5.351064      5.850310
  C      -0.596333     -5.879520      6.129097
  C       0.234460     -5.336943      7.086738
  C      -0.214310     -4.247495      7.843139
  F       0.635803     -3.682854      8.739170
  C      -1.479967     -3.746569      7.694109
  C      -2.364304     -4.304675      6.737422
  C      -3.735198     -3.902254      6.692936
  O      -4.479024     -4.107889      5.662253
  C      -4.456475     -3.302034      7.826629
  F      -5.656121     -2.805612      7.409851
  S      -4.102564     -3.242229      9.419408
  H      -5.362690     -2.934545     -0.048167
  H      -5.364666     -0.486338     -0.647415
  H      -2.349582      0.235863      2.322159
  H      -8.096724     -7.260370      3.476827
  H     -10.469920     -6.550796      3.777693
  H      -9.238473     -2.444552      3.567939
  H      -0.203721     -6.699820      5.535630
  H       1.242643     -5.724840      7.237110
  H      -1.800965     -2.909935      8.308518
  N      -5.407667     -6.247025      4.374313
  H      -5.972797     -5.827232      5.124741
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597848028372
  N      -3.796108     -4.123031      1.709936
  C      -2.651757     -4.705642      0.988106
  C      -2.271257     -6.021444      1.648143
  N      -3.463067     -6.505813      2.386917
  C      -4.547115     -6.846179      1.428584
  C      -5.903459     -6.852863      2.105957
  N      -5.982080     -5.790226      3.154194
  Mo     -4.094015     -4.741038      3.702193
  N      -2.640953     -5.857093      4.825463
  C      -2.237057     -7.189243      4.363775
  C      -3.143035     -7.660078      3.254085
  H      -2.254712     -7.915151      5.193564
  H      -1.197683     -7.163339      3.992658
  H      -4.084722     -8.040503      3.660160
  H      -2.656113     -8.447044      2.653636
  H      -6.673547     -6.651136      1.352418
  H      -6.123989     -7.812722      2.592446
  H      -4.541018     -6.084626      0.645795
  H      -4.335997     -7.828720      0.974026
  H      -1.775446     -4.032700      0.988606
  H      -2.921542     -4.850553     -0.075863
  H      -1.469143     -5.866528      2.377507
  H      -1.948107     -6.782118      0.917065
  C      -3.856236     -2.727696      1.460932
  C      -4.701645     -2.231018      0.465980
  C      -4.700977     -0.877540      0.124750
  C      -3.833613     -0.031326      0.806033
  F      -3.835919      1.292341      0.499602
  C      -2.977257     -0.478095      1.799943
  C      -2.975944     -1.841747      2.138480
  C      -2.176328     -2.381968      3.242041
  O      -2.557597     -3.441224      3.879174
  C      -0.911074     -1.823722      3.680765
  F      -0.484772     -2.404427      4.843601
  S       0.068231     -0.734162      2.946984
  C      -7.330463     -5.254454      3.309035
  C      -8.345526     -6.202725      3.479150
  C      -9.672312     -5.823844      3.651248
  C      -9.951279     -4.460615      3.665600
  F     -11.231083     -4.058300      3.853213
  C      -8.969927     -3.500181      3.518146
  C      -7.620722     -3.870767      3.323190
  C      -6.574377     -2.846413      3.280430
  O      -5.351049     -3.118488      3.623882
  C      -6.826906     -1.469335      2.931138
  F      -5.797648     -0.664232      3.327115
  S      -8.050535     -0.794980      2.059651
  C      -1.896469     -5.353371      5.853255
  C      -0.601769     -5.887151      6.140434
  C       0.227527     -5.344115      7.098673
  C      -0.218435     -4.248604      7.848609
  F       0.631952     -3.683994      8.744466
  C      -1.481197     -3.743214      7.693815
  C      -2.364803     -4.302783      6.736853
  C      -3.734359     -3.898739      6.690458
  O      -4.480779     -4.114739      5.663461
  C      -4.454189     -3.285939      7.819130
  F      -5.650394     -2.786658      7.396650
  S      -4.102638     -3.217285      9.411886
  H      -5.368051     -2.927615     -0.044712
  H      -5.366123     -0.478619     -0.640877
  H      -2.341913      0.233387      2.322254
  H      -8.091939     -7.262372      3.485975
  H     -10.466873     -6.557198      3.784868
  H      -9.243541     -2.449089      3.562907
  H      -0.211144     -6.712261      5.552464
  H       1.233068     -5.736366      7.255379
  H      -1.801191     -2.902945      8.303754
  N      -5.403747     -6.254016      4.371074
  H      -5.964084     -5.837243      5.127605
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597862295787
  N      -3.797380     -4.122881      1.709508
  C      -2.652816     -4.705134      0.987028
  C      -2.270377     -6.020782      1.647229
  N      -3.462189     -6.506072      2.386136
  C      -4.546534     -6.846590      1.428153
  C      -5.904100     -6.850964      2.103748
  N      -5.981416     -5.790658      3.154354
  Mo     -4.094661     -4.740991      3.702273
  N      -2.640968     -5.857752      4.826490
  C      -2.235754     -7.188898      4.363068
  C      -3.141477     -7.660177      3.253100
  H      -2.252114     -7.915775      5.192031
  H      -1.196484     -7.161125      3.991892
  H      -4.082941     -8.041297      3.658982
  H      -2.653936     -8.446905      2.652667
  H      -6.672773     -6.645762      1.349737
  H      -6.128284     -7.811290      2.587585
  H      -4.539126     -6.086601      0.643916
  H      -4.336462     -7.830125      0.975257
  H      -1.776910     -4.031777      0.986118
  H      -2.923263     -4.851313     -0.076644
  H      -1.468709     -5.865144      2.376892
  H      -1.945532     -6.781237      0.916685
  C      -3.857668     -2.727356      1.461485
  C      -4.704527     -2.230262      0.468137
  C      -4.703198     -0.876748      0.126901
  C      -3.834043     -0.031298      0.806786
  F      -3.835361      1.292284      0.499775
  C      -2.976658     -0.478550      1.799648
  C      -2.976332     -1.842047      2.138553
  C      -2.176107     -2.383427      3.241380
  O      -2.558583     -3.442350      3.878735
  C      -0.910155     -1.826460      3.679035
  F      -0.482201     -2.408834      4.840358
  S       0.066675     -0.733944      2.946352
  C      -7.330018     -5.254024      3.309950
  C      -8.344563     -6.202843      3.480176
  C      -9.671604     -5.824555      3.651682
  C      -9.951064     -4.461341      3.664975
  F     -11.231171     -4.059487      3.851466
  C      -8.970254     -3.500541      3.517627
  C      -7.620693     -3.870345      3.323568
  C      -6.574064     -2.845939      3.281294
  O      -5.350617     -3.118182      3.624931
  C      -6.826866     -1.468880      2.932652
  F      -5.797728     -0.663537      3.328489
  S      -8.050840     -0.795290      2.061258
  C      -1.897357     -5.354571      5.854575
  C      -0.603542     -5.889800      6.144310
  C       0.225594     -5.346278      7.102187
  C      -0.219103     -4.248503      7.849829
  F       0.631752     -3.683363      8.744877
  C      -1.481029     -3.741946      7.693460
  C      -2.364909     -4.302413      6.737071
  C      -3.734008     -3.897962      6.690165
  O      -4.481331     -4.116808      5.664338
  C      -4.453428     -3.281340      7.817396
  F      -5.647655     -2.779424      7.392467
  S      -4.103406     -3.210608      9.410153
  H      -5.372352     -2.926339     -0.041362
  H      -5.369260     -0.477292     -0.637648
  H      -2.339653      0.232432      2.320683
  H      -8.089891     -7.262237      3.487288
  H     -10.465764     -6.558342      3.785240
  H      -9.244566     -2.449591      3.561850
  H      -0.213684     -6.716771      5.558472
  H       1.230407     -5.739782      7.260513
  H      -1.800439     -2.900081      8.301468
  N      -5.402683     -6.257177      4.369873
  H      -5.959818     -5.842235      5.129207
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597868452871
  N      -3.796754     -4.122852      1.709074
  C      -2.651680     -4.704364      0.986832
  C      -2.269834     -6.020712      1.646724
  N      -3.461789     -6.505770      2.385686
  C      -4.545888     -6.846151      1.427410
  C      -5.903786     -6.849601      2.102377
  N      -5.980971     -5.790077      3.153688
  Mo     -4.094714     -4.740500      3.701941
  N      -2.641156     -5.857482      4.826430
  C      -2.235861     -7.188623      4.363043
  C      -3.141300     -7.660019      3.252796
  H      -2.252591     -7.915406      5.192072
  H      -1.196465     -7.160892      3.992345
  H      -4.082895     -8.041102      3.658347
  H      -2.653618     -8.446841      2.652634
  H      -6.672039     -6.643181      1.348296
  H      -6.129284     -7.810081      2.585285
  H      -4.537856     -6.086802      0.642583
  H      -4.336029     -7.830027      0.975190
  H      -1.775614     -4.031241      0.986845
  H      -2.921198     -4.850186     -0.077119
  H      -1.468038     -5.865923      2.376432
  H      -1.945169     -6.781432      0.916444
  C      -3.857611     -2.727602      1.460378
  C      -4.704795     -2.231180      0.467126
  C      -4.703796     -0.877721      0.125475
  C      -3.834545     -0.032025      0.804676
  F      -3.836050      1.291491      0.497096
  C      -2.976901     -0.478663      1.797634
  C      -2.976227     -1.841983      2.136977
  C      -2.176512     -2.382643      3.240758
  O      -2.559643     -3.441396      3.878216
  C      -0.911140     -1.825213      3.679289
  F      -0.482941     -2.408766      4.839762
  S       0.064617     -0.730864      2.947971
  C      -7.329689     -5.253530      3.309663
  C      -8.343958     -6.202891      3.479489
  C      -9.670812     -5.825028      3.652420
  C      -9.950347     -4.461833      3.668298
  F     -11.230300     -4.060441      3.856990
  C      -8.969954     -3.500654      3.521283
  C      -7.620570     -3.869922      3.325066
  C      -6.573888     -2.845576      3.281732
  O      -5.349917     -3.117250      3.624192
  C      -6.826943     -1.468675      2.932831
  F      -5.798634     -0.662720      3.329393
  S      -8.050919     -0.796023      2.060750
  C      -1.897937     -5.355044      5.855094
  C      -0.604742     -5.891451      6.145831
  C       0.224225     -5.348574      7.104157
  C      -0.219877     -4.250246      7.851408
  F       0.630915     -3.685752      8.746861
  C      -1.481311     -3.742779      7.694200
  C      -2.365224     -4.302414      6.737325
  C      -3.733991     -3.897240      6.689679
  O      -4.481395     -4.116014      5.664104
  C      -4.452863     -3.279189      7.816631
  F      -5.645864     -2.774868      7.390950
  S      -4.103657     -3.209680      9.409389
  H      -5.372530     -2.927576     -0.042018
  H      -5.370221     -0.478590     -0.638926
  H      -2.340143      0.232684      2.318516
  H      -8.088639     -7.262127      3.485343
  H     -10.464723     -6.559122      3.785736
  H      -9.244442     -2.449845      3.567649
  H      -0.215280     -6.719037      5.560603
  H       1.228541     -5.743077      7.263214
  H      -1.800484     -2.900608      8.301948
  N      -5.402450     -6.258049      4.368609
  H      -5.959876     -5.844664      5.128711
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597873778269
  N      -3.795153     -4.123213      1.708872
  C      -2.648896     -4.703685      0.988058
  C      -2.269087     -6.021673      1.646517
  N      -3.461460     -6.505787      2.385214
  C      -4.544875     -6.845953      1.426149
  C      -5.903412     -6.847706      2.099721
  N      -5.980365     -5.789324      3.152142
  Mo     -4.094518     -4.740411      3.701482
  N      -2.641389     -5.857504      4.826226
  C      -2.236728     -7.189137      4.363417
  C      -3.141530     -7.660326      3.252533
  H      -2.254708     -7.915478      5.192800
  H      -1.197036     -7.162277      3.993570
  H      -4.083470     -8.041238      3.657391
  H      -2.653688     -8.447166      2.652661
  H      -6.670832     -6.639438      1.345272
  H      -6.131249     -7.808381      2.581142
  H      -4.535331     -6.087261      0.640706
  H      -4.335243     -7.830307      0.974895
  H      -1.772308     -4.031233      0.991241
  H      -2.916141     -4.847686     -0.076670
  H      -1.466757     -5.869328      2.376215
  H      -1.945707     -6.782560      0.915897
  C      -3.857102     -2.728305      1.458837
  C      -4.704246     -2.233285      0.465022
  C      -4.704181     -0.879947      0.122558
  C      -3.836088     -0.033292      0.801688
  F      -3.838468      1.290153      0.493321
  C      -2.978757     -0.478446      1.795639
  C      -2.976891     -1.841559      2.135659
  C      -2.178101     -2.380783      3.241000
  O      -2.561561     -3.439865      3.877862
  C      -0.913823     -1.822566      3.681697
  F      -0.486072     -2.407984      4.841191
  S       0.061159     -0.725513      2.953443
  C      -7.329156     -5.253000      3.308579
  C      -8.343601     -6.202555      3.477757
  C      -9.669873     -5.824447      3.653501
  C      -9.948866     -4.461178      3.673346
  F     -11.228359     -4.059822      3.865467
  C      -8.968437     -3.499980      3.526967
  C      -7.619665     -3.869508      3.327550
  C      -6.573053     -2.845474      3.282700
  O      -5.348167     -3.116162      3.622638
  C      -6.827554     -1.468778      2.934300
  F      -5.799223     -0.661808      3.328325
  S      -8.053412     -0.798611      2.062956
  C      -1.898268     -5.355548      5.855286
  C      -0.605675     -5.893086      6.146869
  C       0.223272     -5.350707      7.105482
  C      -0.220194     -4.251743      7.852212
  F       0.630462     -3.687818      8.748071
  C      -1.481156     -3.743386      7.694085
  C      -2.365344     -4.302118      6.736942
  C      -3.733906     -3.896392      6.688681
  O      -4.481344     -4.114926      5.663469
  C      -4.451923     -3.276518      7.815384
  F      -5.643210     -2.768661      7.388810
  S      -4.104066     -3.209502      9.408276
  H      -5.371532     -2.930432     -0.043680
  H      -5.370734     -0.481744     -0.642217
  H      -2.343128      0.233820      2.316614
  H      -8.088201     -7.261751      3.481051
  H     -10.463945     -6.558497      3.786137
  H      -9.242431     -2.449157      3.576358
  H      -0.216552     -6.721293      5.562321
  H       1.227107     -5.746203      7.265173
  H      -1.800037     -2.900892      8.301604
  N      -5.402529     -6.259069      4.366644
  H      -5.961254     -5.848226      5.126805
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597877493011
  N      -3.794517     -4.123505      1.708232
  C      -2.647282     -4.703382      0.988589
  C      -2.268407     -6.021969      1.646336
  N      -3.461005     -6.505986      2.384604
  C      -4.544090     -6.846038      1.425090
  C      -5.903256     -6.846540      2.097568
  N      -5.980014     -5.789143      3.151052
  Mo     -4.094465     -4.740471      3.700801
  N      -2.641682     -5.857638      4.826129
  C      -2.237000     -7.189311      4.363394
  C      -3.140941     -7.660481      3.251846
  H      -2.255611     -7.915740      5.192702
  H      -1.197003     -7.162472      3.994291
  H      -4.082974     -8.041970      3.655971
  H      -2.652335     -8.446818      2.651932
  H      -6.669867     -6.636579      1.342717
  H      -6.132635     -7.807406      2.577879
  H      -4.533297     -6.087718      0.639259
  H      -4.334672     -7.830724      0.974475
  H      -1.770636     -4.030974      0.993698
  H      -2.913162     -4.846309     -0.076611
  H      -1.465925     -5.870557      2.376093
  H      -1.945634     -6.782649      0.915205
  C      -3.856900     -2.728534      1.458051
  C      -4.703940     -2.233723      0.464036
  C      -4.704414     -0.880308      0.121712
  C      -3.836774     -0.033390      0.801073
  F      -3.839597      1.290120      0.492886
  C      -2.979394     -0.478292      1.795132
  C      -2.977027     -1.841445      2.135000
  C      -2.178490     -2.380458      3.240606
  O      -2.562152     -3.439614      3.877153
  C      -0.914405     -1.822378      3.682037
  F      -0.486912     -2.408629      4.841225
  S       0.061077     -0.725131      2.954684
  C      -7.328831     -5.253091      3.308773
  C      -8.343293     -6.202602      3.478309
  C      -9.669216     -5.824263      3.656234
  C      -9.947870     -4.460978      3.678114
  F     -11.226975     -4.059589      3.872784
  C      -8.967424     -3.499849      3.531197
  C      -7.619091     -3.869629      3.329145
  C      -6.572662     -2.845503      3.282869
  O      -5.347161     -3.115553      3.620933
  C      -6.827739     -1.469014      2.933714
  F      -5.799707     -0.661418      3.326904
  S      -8.054304     -0.800049      2.062322
  C      -1.898995     -5.355763      5.855447
  C      -0.606962     -5.894038      6.148033
  C       0.221723     -5.351736      7.106945
  C      -0.221519     -4.252129      7.852872
  F       0.628909     -3.688222      8.748956
  C      -1.482103     -3.743188      7.693765
  C      -2.366197     -4.301807      6.736475
  C      -3.734573     -3.895629      6.687530
  O      -4.481963     -4.114518      5.662450
  C      -4.452481     -3.274552      7.813795
  F      -5.642316     -2.764172      7.386173
  S      -4.106073     -3.209236      9.407042
  H      -5.370867     -2.931079     -0.044895
  H      -5.370899     -0.482329     -0.643240
  H      -2.344099      0.234156      2.316215
  H      -8.088129     -7.261842      3.480254
  H     -10.463383     -6.558178      3.789154
  H      -9.241057     -2.449061      3.582123
  H      -0.217945     -6.722687      5.564042
  H       1.225179     -5.747840      7.267470
  H      -1.800827     -2.900246      8.300757
  N      -5.402170     -6.260320      4.364749
  H      -5.961609     -5.851523      5.125575
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597880949788
  N      -3.793877     -4.123862      1.707408
  C      -2.645587     -4.703490      0.989269
  C      -2.267848     -6.022647      1.646075
  N      -3.460779     -6.506469      2.383853
  C      -4.543566     -6.845940      1.423726
  C      -5.903343     -6.845066      2.095054
  N      -5.979589     -5.789215      3.150142
  Mo     -4.094095     -4.740602      3.700145
  N      -2.641967     -5.857876      4.825831
  C      -2.237861     -7.189815      4.363422
  C      -3.140966     -7.660879      3.251107
  H      -2.257443     -7.916279      5.192694
  H      -1.197496     -7.163458      3.995210
  H      -4.083204     -8.042841      3.654343
  H      -2.651530     -8.446759      2.651206
  H      -6.668880     -6.632748      1.339741
  H      -6.134384     -7.806293      2.573839
  H      -4.531196     -6.087625      0.637880
  H      -4.334516     -7.830839      0.973441
  H      -1.768952     -4.031028      0.996581
  H      -2.910041     -4.844808     -0.076495
  H      -1.465126     -5.872242      2.375755
  H      -1.946145     -6.782843      0.913932
  C      -3.856127     -2.728868      1.457075
  C      -4.702801     -2.234144      0.462642
  C      -4.703669     -0.880743      0.120326
  C      -3.836802     -0.033430      0.800292
  F      -3.840021      1.290095      0.492319
  C      -2.979761     -0.478125      1.794746
  C      -2.977145     -1.841290      2.134611
  C      -2.178678     -2.380086      3.240289
  O      -2.562006     -3.439494      3.876394
  C      -0.914749     -1.821906      3.682129
  F      -0.487966     -2.407599      4.841989
  S       0.061846     -0.725630      2.954704
  C      -7.328208     -5.253358      3.309414
  C      -8.342562     -6.202742      3.479800
  C      -9.668182     -5.824209      3.660006
  C      -9.946673     -4.460937      3.682997
  F     -11.225420     -4.059580      3.879986
  C      -8.966223     -3.499883      3.535155
  C      -7.618261     -3.869932      3.330781
  C      -6.572333     -2.845433      3.283359
  O      -5.346151     -3.114916      3.619054
  C      -6.828553     -1.468960      2.934413
  F      -5.800060     -0.661105      3.325506
  S      -8.056441     -0.800633      2.064230
  C      -1.899708     -5.355885      5.855387
  C      -0.607984     -5.894240      6.148809
  C       0.220252     -5.351662      7.108065
  C      -0.223313     -4.251802      7.853368
  F       0.626595     -3.687670      8.749844
  C      -1.483768     -3.742782      7.693421
  C      -2.367320     -4.301683      6.735846
  C      -3.735647     -3.895325      6.686394
  O      -4.482866     -4.114364      5.661213
  C      -4.453695     -3.273501      7.812201
  F      -5.642629     -2.761784      7.383832
  S      -4.108368     -3.209519      9.405828
  H      -5.369314     -2.931682     -0.046626
  H      -5.369717     -0.483084     -0.645170
  H      -2.344785      0.234453      2.315994
  H      -8.087866     -7.262094      3.480679
  H     -10.462403     -6.557961      3.793567
  H      -9.239561     -2.449089      3.586987
  H      -0.218751     -6.723104      5.565266
  H       1.223504     -5.747935      7.269405
  H      -1.802664     -2.899618      8.300010
  N      -5.401146     -6.261750      4.362855
  H      -5.961477     -5.855024      5.124285
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597884319433
  N      -3.793548     -4.123968      1.706100
  C      -2.644083     -4.703444      0.989597
  C      -2.267260     -6.023097      1.645482
  N      -3.460490     -6.506890      2.382844
  C      -4.543287     -6.846271      1.422582
  C      -5.903599     -6.843838      2.093051
  N      -5.979022     -5.789038      3.149179
  Mo     -4.093599     -4.740474      3.699288
  N      -2.642386     -5.857944      4.825359
  C      -2.238435     -7.189940      4.363257
  C      -3.140504     -7.661128      3.250084
  H      -2.258770     -7.916506      5.192437
  H      -1.197702     -7.163730      3.996041
  H      -4.082722     -8.044001      3.652445
  H      -2.649934     -8.446413      2.650271
  H      -6.668180     -6.629560      1.337343
  H      -6.136307     -7.805215      2.570742
  H      -4.529700     -6.088216      0.636531
  H      -4.334710     -7.831544      0.972912
  H      -1.767594     -4.030793      0.998898
  H      -2.907196     -4.843237     -0.076697
  H      -1.464463     -5.873543      2.375200
  H      -1.946240     -6.782616      0.912323
  C      -3.855368     -2.728945      1.456111
  C      -4.702045     -2.233858      0.461776
  C      -4.703139     -0.880422      0.119839
  C      -3.836387     -0.033067      0.800082
  F      -3.839837      1.290492      0.492565
  C      -2.979255     -0.478072      1.794290
  C      -2.976576     -1.841328      2.133785
  C      -2.177975     -2.380217      3.239225
  O      -2.560895     -3.439593      3.875430
  C      -0.914022     -1.821731      3.680720
  F      -0.487675     -2.405873      4.841650
  S       0.063101     -0.726672      2.952186
  C      -7.327351     -5.253470      3.310653
  C      -8.341242     -6.202967      3.482321
  C      -9.666702     -5.824637      3.664599
  C      -9.945402     -4.461417      3.688234
  F     -11.223898     -4.060370      3.887259
  C      -8.965278     -3.500201      3.538838
  C      -7.617546     -3.870110      3.332406
  C      -6.572136     -2.845144      3.282919
  O      -5.345332     -3.114049      3.616423
  C      -6.829436     -1.468853      2.933663
  F      -5.800346     -0.660705      3.322519
  S      -8.059113     -0.800824      2.065689
  C      -1.900747     -5.355994      5.855332
  C      -0.609367     -5.894494      6.149680
  C       0.218170     -5.352105      7.109710
  C      -0.225882     -4.252317      7.854750
  F       0.623386     -3.688325      8.751983
  C      -1.486142     -3.743029      7.693890
  C      -2.368862     -4.301924      6.735537
  C      -3.736986     -3.894885      6.685203
  O      -4.483707     -4.113701      5.659441
  C      -4.455778     -3.272723      7.810263
  F      -5.643787     -2.760014      7.380835
  S      -4.111806     -3.209261      9.404353
  H      -5.368547     -2.931280     -0.047680
  H      -5.369182     -0.482707     -0.645636
  H      -2.344260      0.234375      2.315720
  H      -8.086786     -7.262390      3.482636
  H     -10.460669     -6.558452      3.799318
  H      -9.238670     -2.449432      3.591009
  H      -0.219836     -6.723353      5.566300
  H       1.221219     -5.748541      7.271890
  H      -1.805271     -2.899820      8.300258
  N      -5.399965     -6.262485      4.361409
  H      -5.960912     -5.857341      5.123181
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597886760856
  N      -3.793499     -4.124039      1.705327
  C      -2.643384     -4.703549      0.989598
  C      -2.267006     -6.023490      1.645143
  N      -3.460385     -6.507153      2.382361
  C      -4.543175     -6.845864      1.421927
  C      -5.903839     -6.842445      2.091868
  N      -5.978484     -5.789060      3.149344
  Mo     -4.093269     -4.740341      3.699081
  N      -2.642722     -5.857954      4.825113
  C      -2.239184     -7.190197      4.363338
  C      -3.140850     -7.661421      3.249674
  H      -2.260132     -7.916701      5.192568
  H      -1.198260     -7.164449      3.996683
  H      -4.083197     -8.044505      3.651494
  H      -2.649800     -8.446651      2.650156
  H      -6.667763     -6.626100      1.336094
  H      -6.137993     -7.804173      2.568134
  H      -4.528763     -6.087883      0.635812
  H      -4.335183     -7.831345      0.972469
  H      -1.766929     -4.030881      0.999648
  H      -2.905830     -4.842765     -0.076932
  H      -1.464254     -5.874490      2.374993
  H      -1.946172     -6.782741      0.911640
  C      -3.854674     -2.729006      1.455442
  C      -4.701665     -2.233548      0.461519
  C      -4.702547     -0.880105      0.119735
  C      -3.835435     -0.032924      0.799828
  F      -3.838625      1.290595      0.492306
  C      -2.978303     -0.478231      1.793873
  C      -2.975991     -1.841485      2.133333
  C      -2.177283     -2.380493      3.238678
  O      -2.559922     -3.439808      3.875101
  C      -0.913092     -1.821963      3.679499
  F      -0.486998     -2.404787      4.841209
  S       0.064151     -0.727982      2.949636
  C      -7.326758     -5.253318      3.311630
  C      -8.340172     -6.203056      3.484523
  C      -9.665688     -5.825134      3.667416
  C      -9.944858     -4.461985      3.690235
  F     -11.223375     -4.061262      3.889667
  C      -8.965146     -3.500537      3.539840
  C      -7.617361     -3.870014      3.332888
  C      -6.572216     -2.844732      3.282889
  O      -5.345109     -3.113483      3.615232
  C      -6.830144     -1.468488      2.933984
  F      -5.800798     -0.660242      3.322198
  S      -8.060246     -0.800398      2.066713
  C      -1.901354     -5.355956      5.855262
  C      -0.609803     -5.893967      6.149879
  C       0.217340     -5.351314      7.110076
  C      -0.227258     -4.251732      7.855079
  F       0.621695     -3.687461      8.752467
  C      -1.487670     -3.742839      7.694078
  C      -2.369915     -4.302103      6.735445
  C      -3.738102     -3.895222      6.684927
  O      -4.484510     -4.113689      5.658654
  C      -4.457599     -3.273637      7.809755
  F      -5.645647     -2.761393      7.380062
  S      -4.114216     -3.210219      9.404040
  H      -5.368469     -2.930772     -0.047812
  H      -5.368747     -0.482183     -0.645501
  H      -2.343031      0.234013      2.315284
  H      -8.085517     -7.262434      3.485288
  H     -10.459298     -6.559160      3.803062
  H      -9.238867     -2.449828      3.591632
  H      -0.219909     -6.722665      5.566533
  H       1.220531     -5.747333      7.272415
  H      -1.807134     -2.899741      8.300399
  N      -5.398618     -6.263607      4.360649
  H      -5.959539     -5.859809      5.123253
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597886799601
  N      -3.793324     -4.123981      1.704856
  C      -2.642860     -4.703323      0.989579
  C      -2.266920     -6.023578      1.644813
  N      -3.460304     -6.507053      2.382033
  C      -4.543222     -6.845869      1.421859
  C      -5.903957     -6.841780      2.091734
  N      -5.978106     -5.788548      3.149357
  Mo     -4.093057     -4.740057      3.698953
  N      -2.642833     -5.857657      4.824695
  C      -2.239312     -7.190035      4.363267
  C      -3.140763     -7.661351      3.249403
  H      -2.260508     -7.916331      5.192659
  H      -1.198329     -7.164474      3.996851
  H      -4.083088     -8.044580      3.651077
  H      -2.649542     -8.446624      2.650113
  H      -6.667776     -6.624941      1.336008
  H      -6.138920     -7.803480      2.567659
  H      -4.528720     -6.088287      0.635390
  H      -4.335611     -7.831636      0.972845
  H      -1.766292     -4.030828      1.000175
  H      -2.904819     -4.842273     -0.077109
  H      -1.464124     -5.875194      2.374760
  H      -1.946016     -6.782761      0.911281
  C      -3.854413     -2.729000      1.455016
  C      -4.701613     -2.233500      0.461303
  C      -4.702487     -0.880053      0.119632
  C      -3.835188     -0.032940      0.799540
  F      -3.838379      1.290570      0.491984
  C      -2.977967     -0.478321      1.793442
  C      -2.975556     -1.841609      2.132741
  C      -2.176898     -2.380465      3.238252
  O      -2.559420     -3.439596      3.875122
  C      -0.912709     -1.821601      3.678804
  F      -0.486794     -2.403520      4.840967
  S       0.064341     -0.728174      2.948020
  C      -7.326308     -5.252931      3.312214
  C      -8.339402     -6.202936      3.485752
  C      -9.664949     -5.825393      3.668898
  C      -9.944488     -4.462289      3.691442
  F     -11.223040     -4.061819      3.891116
  C      -8.965131     -3.500604      3.540377
  C      -7.617314     -3.869697      3.333176
  C      -6.572214     -2.844415      3.282186
  O      -5.345014     -3.113029      3.614168
  C      -6.830395     -1.468375      2.932946
  F      -5.800992     -0.659812      3.320741
  S      -8.060975     -0.800576      2.066259
  C      -1.901603     -5.355812      5.855088
  C      -0.609969     -5.893744      6.149624
  C       0.216870     -5.351609      7.110322
  C      -0.228108     -4.252612      7.855966
  F       0.620543     -3.688880      8.753975
  C      -1.488525     -3.743719      7.694946
  C      -2.370441     -4.302396      6.735628
  C      -3.738548     -3.895279      6.684795
  O      -4.484570     -4.113126      5.658009
  C      -4.458442     -3.274216      7.809495
  F      -5.646951     -2.762944      7.379924
  S      -4.114951     -3.210047      9.403734
  H      -5.368628     -2.930658     -0.047816
  H      -5.368997     -0.482012     -0.645274
  H      -2.342774      0.233925      2.314978
  H      -8.084429     -7.262245      3.486860
  H     -10.458222     -6.559664      3.805129
  H      -9.239122     -2.449929      3.591928
  H      -0.219852     -6.722017      5.565818
  H       1.220131     -5.747486      7.272586
  H      -1.808290     -2.901116      8.301808
  N      -5.398157     -6.263314      4.360679
  H      -5.959227     -5.860011      5.123274
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597888497547
  N      -3.792983     -4.123953      1.704419
  C      -2.642204     -4.703033      0.989522
  C      -2.266790     -6.023644      1.644521
  N      -3.460176     -6.506887      2.381673
  C      -4.543165     -6.845629      1.421703
  C      -5.904090     -6.840584      2.091322
  N      -5.977629     -5.787872      3.149548
  Mo     -4.092961     -4.739777      3.698881
  N      -2.643003     -5.857300      4.824195
  C      -2.239589     -7.189936      4.363214
  C      -3.140778     -7.661270      3.249072
  H      -2.261192     -7.915908      5.192853
  H      -1.198534     -7.164689      3.997065
  H      -4.083172     -8.044552      3.650500
  H      -2.649427     -8.446631      2.650037
  H      -6.667693     -6.622680      1.335676
  H      -6.140356     -7.802351      2.566454
  H      -4.528368     -6.088667      0.634646
  H      -4.336147     -7.831809      0.973307
  H      -1.765389     -4.030882      1.000608
  H      -2.903627     -4.841943     -0.077309
  H      -1.463945     -5.876003      2.374617
  H      -1.945626     -6.782904      0.911173
  C      -3.854046     -2.728960      1.454614
  C      -4.701397     -2.233387      0.461085
  C      -4.702112     -0.879900      0.119561
  C      -3.834582     -0.032960      0.799328
  F      -3.837626      1.290563      0.491715
  C      -2.977379     -0.478450      1.793178
  C      -2.974974     -1.841796      2.132271
  C      -2.176508     -2.380562      3.238014
  O      -2.559120     -3.439414      3.875385
  C      -0.912168     -1.821700      3.678374
  F      -0.486638     -2.402888      4.840931
  S       0.065006     -0.729186      2.946576
  C      -7.325872     -5.252451      3.313121
  C      -8.338577     -6.202761      3.487781
  C      -9.664161     -5.825640      3.671171
  C      -9.944190     -4.462603      3.692934
  F     -11.222802     -4.062393      3.892779
  C      -8.965286     -3.500657      3.540853
  C      -7.617430     -3.869321      3.333439
  C      -6.572315     -2.844119      3.281354
  O      -5.345043     -3.112597      3.613039
  C      -6.830750     -1.468342      2.931614
  F      -5.801479     -0.659285      3.319187
  S      -8.061542     -0.801222      2.064866
  C      -1.901938     -5.355529      5.854838
  C      -0.610062     -5.893138      6.149069
  C       0.216524     -5.351390      7.110126
  C      -0.228947     -4.253048      7.856470
  F       0.619439     -3.689656      8.754921
  C      -1.489465     -3.744418      7.695580
  C      -2.371228     -4.302610      6.735791
  C      -3.739359     -3.895553      6.684702
  O      -4.484857     -4.112696      5.657280
  C      -4.459908     -3.275429      7.809353
  F      -5.649216     -2.765782      7.379910
  S      -4.116396     -3.210026      9.403538
  H      -5.368634     -2.930447     -0.047857
  H      -5.368876     -0.481646     -0.645019
  H      -2.342291      0.233770      2.314894
  H      -8.083080     -7.261942      3.489575
  H     -10.457003     -6.560208      3.808291
  H      -9.239598     -2.450033      3.591891
  H      -0.219619     -6.720819      5.564651
  H       1.219996     -5.746851      7.272099
  H      -1.809610     -2.902372      8.303021
  N      -5.397396     -6.263517      4.360399
  H      -5.958611     -5.861362      5.123441
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597889388229
  N      -3.792764     -4.123943      1.704382
  C      -2.642039     -4.702998      0.989490
  C      -2.266760     -6.023689      1.644436
  N      -3.460159     -6.506849      2.381554
  C      -4.543154     -6.845524      1.421603
  C      -5.904214     -6.840010      2.090998
  N      -5.977468     -5.787636      3.149664
  Mo     -4.092970     -4.739713      3.698884
  N      -2.642983     -5.857131      4.823956
  C      -2.239677     -7.189898      4.363169
  C      -3.140764     -7.661239      3.248936
  H      -2.261460     -7.915706      5.192940
  H      -1.198590     -7.164796      3.997094
  H      -4.083200     -8.044537      3.650257
  H      -2.649360     -8.446566      2.649900
  H      -6.667658     -6.621474      1.335360
  H      -6.141107     -7.801838      2.565692
  H      -4.528072     -6.088847      0.634271
  H      -4.336374     -7.831889      0.973500
  H      -1.765099     -4.031005      1.000654
  H      -2.903406     -4.841965     -0.077352
  H      -1.463836     -5.876234      2.374507
  H      -1.945558     -6.783030      0.911173
  C      -3.853895     -2.728925      1.454548
  C      -4.701125     -2.233411      0.460893
  C      -4.701816     -0.879914      0.119370
  C      -3.834400     -0.032964      0.799252
  F      -3.837450      1.290575      0.491641
  C      -2.977298     -0.478404      1.793217
  C      -2.974882     -1.841768      2.132292
  C      -2.176501     -2.380508      3.238082
  O      -2.559199     -3.439274      3.875531
  C      -0.912049     -1.821826      3.678469
  F      -0.486782     -2.402847      4.841167
  S       0.065519     -0.729877      2.946356
  C      -7.325740     -5.252318      3.313570
  C      -8.338316     -6.202669      3.488875
  C      -9.663896     -5.825601      3.672372
  C      -9.944077     -4.462590      3.693521
  F     -11.222702     -4.062421      3.893393
  C      -8.965302     -3.500603      3.540860
  C      -7.617452     -3.869220      3.333394
  C      -6.572327     -2.844053      3.281000
  O      -5.345083     -3.112516      3.612718
  C      -6.830810     -1.468350      2.931018
  F      -5.801638     -0.659131      3.318539
  S      -8.061583     -0.801582      2.063981
  C      -1.901983     -5.355310      5.854671
  C      -0.609990     -5.892687      6.148674
  C       0.216507     -5.351077      7.109891
  C      -0.229257     -4.253106      7.856617
  F       0.618945     -3.689835      8.755301
  C      -1.489864     -3.744696      7.695814
  C      -2.371535     -4.302658      6.735831
  C      -3.739713     -3.895735      6.684684
  O      -4.484967     -4.112601      5.657014
  C      -4.460468     -3.276119      7.809433
  F      -5.650476     -2.767744      7.380251
  S      -4.116636     -3.209879      9.403528
  H      -5.368275     -2.930508     -0.048112
  H      -5.368473     -0.481663     -0.645305
  H      -2.342322      0.233853      2.314999
  H      -8.082619     -7.261800      3.491073
  H     -10.456608     -6.560223      3.809968
  H      -9.239690     -2.449986      3.591517
  H      -0.219358     -6.720049      5.563925
  H       1.220088     -5.746319      7.271709
  H      -1.810253     -2.902949      8.303554
  N      -5.397095     -6.263713      4.360193
  H      -5.958451     -5.862119      5.123472
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597889445584
  N      -3.792315     -4.123817      1.704586
  C      -2.642049     -4.703123      0.989364
  C      -2.266861     -6.023795      1.644378
  N      -3.460316     -6.506861      2.381454
  C      -4.543293     -6.845417      1.421439
  C      -5.904530     -6.839258      2.090510
  N      -5.977386     -5.787337      3.149761
  Mo     -4.093059     -4.739672      3.698942
  N      -2.642948     -5.856932      4.823619
  C      -2.239905     -7.189897      4.363111
  C      -3.140898     -7.661244      3.248805
  H      -2.261949     -7.915458      5.193079
  H      -1.198781     -7.165038      3.997105
  H      -4.083389     -8.044546      3.650008
  H      -2.649438     -8.446452      2.649653
  H      -6.667719     -6.619829      1.334869
  H      -6.142162     -7.801138      2.564716
  H      -4.527702     -6.089097      0.633767
  H      -4.336759     -7.832007      0.973711
  H      -1.764910     -4.031363      1.000292
  H      -2.903692     -4.842249     -0.077402
  H      -1.463834     -5.876320      2.374344
  H      -1.945724     -6.783288      0.911230
  C      -3.853502     -2.728797      1.454626
  C      -4.700239     -2.233414      0.460488
  C      -4.700797     -0.879940      0.118825
  C      -3.833748     -0.032916      0.799081
  F      -3.836741      1.290629      0.491438
  C      -2.977000     -0.478230      1.793418
  C      -2.974720     -1.841585      2.132604
  C      -2.176585     -2.380293      3.238505
  O      -2.559486     -3.438968      3.875906
  C      -0.912123     -1.821784      3.679215
  F      -0.487351     -2.402579      4.842161
  S       0.066089     -0.730461      2.946951
  C      -7.325671     -5.252238      3.314285
  C      -8.338046     -6.202608      3.490600
  C      -9.663612     -5.825537      3.674273
  C      -9.943979     -4.462559      3.694411
  F     -11.222625     -4.062448      3.894297
  C      -8.965360     -3.500538      3.540804
  C      -7.617525     -3.869185      3.333326
  C      -6.572400     -2.844059      3.280523
  O      -5.345250     -3.112522      3.612513
  C      -6.830862     -1.468461      2.930025
  F      -5.801808     -0.659083      3.317340
  S      -8.061553     -0.802244      2.062388
  C      -1.901985     -5.354975      5.854382
  C      -0.609753     -5.891847      6.147854
  C       0.216732     -5.350276      7.109153
  C      -0.229443     -4.252831      7.856382
  F       0.618576     -3.689478      8.755170
  C      -1.490286     -3.744899      7.695874
  C      -2.371935     -4.302779      6.735895
  C      -3.740287     -3.896207      6.684816
  O      -4.485124     -4.112579      5.656743
  C      -4.461461     -3.277729      7.809859
  F      -5.652418     -2.771028      7.381020
  S      -4.117373     -3.210587      9.403903
  H      -5.367102     -2.930595     -0.048785
  H      -5.366980     -0.481778     -0.646307
  H      -2.342199      0.234092      2.315298
  H      -8.082086     -7.261676      3.493402
  H     -10.456182     -6.560173      3.812621
  H      -9.239841     -2.449916      3.590784
  H      -0.218825     -6.718720      5.562598
  H       1.220538     -5.745093      7.270605
  H      -1.810972     -2.903488      8.303922
  N      -5.396747     -6.264030      4.359860
  H      -5.958305     -5.863087      5.123440
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597891089895
  N      -3.791975     -4.123578      1.704943
  C      -2.642460     -4.703351      0.989068
  C      -2.267094     -6.023809      1.644330
  N      -3.460572     -6.506892      2.381412
  C      -4.543537     -6.845376      1.421340
  C      -5.904940     -6.838643      2.090112
  N      -5.977374     -5.787191      3.149899
  Mo     -4.093178     -4.739612      3.699051
  N      -2.642828     -5.856754      4.823345
  C      -2.239995     -7.189836      4.362981
  C      -3.140981     -7.661252      3.248701
  H      -2.262140     -7.915253      5.193073
  H      -1.198865     -7.165123      3.996967
  H      -4.083437     -8.044673      3.649874
  H      -2.649418     -8.446255      2.649359
  H      -6.667859     -6.618307      1.334459
  H      -6.143186     -7.800581      2.563892
  H      -4.527447     -6.089357      0.633391
  H      -4.337162     -7.832150      0.973948
  H      -1.765203     -4.031720      0.999295
  H      -2.904776     -4.842789     -0.077499
  H      -1.464077     -5.875964      2.374224
  H      -1.945983     -6.783419      0.911286
  C      -3.853149     -2.728597      1.454791
  C      -4.699403     -2.233349      0.460164
  C      -4.699806     -0.879927      0.118278
  C      -3.833086     -0.032803      0.798852
  F      -3.836001      1.290720      0.491115
  C      -2.976675     -0.477979      1.793548
  C      -2.974596     -1.841289      2.132951
  C      -2.176693     -2.379994      3.238957
  O      -2.559788     -3.438597      3.876254
  C      -0.912246     -1.821591      3.679884
  F      -0.487798     -2.402140      4.843043
  S       0.066364     -0.730617      2.947541
  C      -7.325632     -5.252221      3.314942
  C      -8.337800     -6.202589      3.492273
  C      -9.663364     -5.825481      3.675989
  C      -9.943895     -4.462527      3.694955
  F     -11.222577     -4.062461      3.894709
  C      -8.965413     -3.500491      3.540404
  C      -7.617573     -3.869198      3.333039
  C      -6.572447     -2.844086      3.279976
  O      -5.345453     -3.112552      3.612561
  C      -6.830787     -1.468603      2.928888
  F      -5.801916     -0.659102      3.316165
  S      -8.061321     -0.802863      2.060579
  C      -1.901892     -5.354726      5.854158
  C      -0.609439     -5.891118      6.147202
  C       0.216988     -5.349602      7.108638
  C      -0.229597     -4.252693      7.856373
  F       0.618203     -3.689290      8.755325
  C      -1.490684     -3.745211      7.696138
  C      -2.372184     -4.303013      6.736046
  C      -3.740692     -3.896748      6.685067
  O      -4.485181     -4.112645      5.656644
  C      -4.462119     -3.279277      7.810409
  F      -5.653986     -2.774118      7.382017
  S      -4.117605     -3.211416      9.404370
  H      -5.365973     -2.930611     -0.049385
  H      -5.365503     -0.481895     -0.647342
  H      -2.341961      0.234404      2.315442
  H      -8.081621     -7.261602      3.495774
  H     -10.455830     -6.560085      3.815108
  H      -9.240007     -2.449860      3.589591
  H      -0.218198     -6.717536      5.561503
  H       1.220978     -5.744063      7.269792
  H      -1.811695     -2.904143      8.304501
  N      -5.396430     -6.264326      4.359642
  H      -5.957997     -5.863841      5.123514
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597892167992
  N      -3.791415     -4.123074      1.705582
  C      -2.643287     -4.703749      0.988430
  C      -2.267530     -6.023724      1.644241
  N      -3.461039     -6.506908      2.381328
  C      -4.543967     -6.845329      1.421163
  C      -5.905689     -6.837516      2.089382
  N      -5.977373     -5.786933      3.150055
  Mo     -4.093391     -4.739451      3.699226
  N      -2.642710     -5.856483      4.822936
  C      -2.240124     -7.189692      4.362743
  C      -3.141080     -7.661266      3.248476
  H      -2.262374     -7.914955      5.192970
  H      -1.198978     -7.165163      3.996762
  H      -4.083413     -8.045052      3.649576
  H      -2.649217     -8.445855      2.648837
  H      -6.668059     -6.615506      1.333679
  H      -6.145079     -7.799555      2.562375
  H      -4.527035     -6.089882      0.632697
  H      -4.337873     -7.832452      0.974422
  H      -1.765871     -4.032283      0.997162
  H      -2.906938     -4.843805     -0.077741
  H      -1.464703     -5.875086      2.374156
  H      -1.946319     -6.783475      0.911394
  C      -3.852473     -2.728211      1.455027
  C      -4.697925     -2.233188      0.459589
  C      -4.697949     -0.879892      0.117220
  C      -3.831690     -0.032615      0.798222
  F      -3.834336      1.290825      0.490165
  C      -2.975907     -0.477573      1.793558
  C      -2.974255     -1.840764      2.133414
  C      -2.176828     -2.379440      3.239749
  O      -2.560262     -3.437906      3.876911
  C      -0.912534     -1.821003      3.681075
  F      -0.488557     -2.401130      4.844577
  S       0.066430     -0.730304      2.948709
  C      -7.325544     -5.252159      3.316130
  C      -8.337331     -6.202562      3.495207
  C      -9.662874     -5.825431      3.679098
  C      -9.943688     -4.462504      3.696205
  F     -11.222408     -4.062522      3.895853
  C      -8.965478     -3.500426      3.539998
  C      -7.617642     -3.869196      3.332715
  C      -6.572517     -2.844104      3.278976
  O      -5.345747     -3.112466      3.612630
  C      -6.830687     -1.468933      2.926638
  F      -5.802185     -0.659061      3.313782
  S      -8.060998     -0.804184      2.057150
  C      -1.901818     -5.354415      5.853843
  C      -0.608975     -5.890021      6.146235
  C       0.217321     -5.348564      7.107877
  C      -0.229921     -4.252501      7.856391
  F       0.617569     -3.688975      8.755551
  C      -1.491422     -3.745754      7.696652
  C      -2.372656     -4.303523      6.736368
  C      -3.741445     -3.897783      6.685569
  O      -4.485380     -4.112848      5.656552
  C      -4.463403     -3.282097      7.811383
  F      -5.656404     -2.778837      7.383589
  S      -4.118549     -3.213762      9.405306
  H      -5.364134     -2.930537     -0.050321
  H      -5.362881     -0.482079     -0.649174
  H      -2.341273      0.234888      2.315451
  H      -8.080825     -7.261496      3.499833
  H     -10.455159     -6.559970      3.819581
  H      -9.240294     -2.449785      3.587916
  H      -0.217213     -6.715727      5.559862
  H       1.221619     -5.742433      7.268537
  H      -1.812912     -2.905220      8.305494
  N      -5.395800     -6.264938      4.359194
  H      -5.957163     -5.865316      5.123696
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.167183926030
  N      -3.790907     -4.122528      1.706196
  C      -2.644231     -4.704140      0.987643
  C      -2.267948     -6.023495      1.644130
  N      -3.461461     -6.506845      2.381209
  C      -4.544339     -6.845289      1.420973
  C      -5.906438     -6.836304      2.088577
  N      -5.977346     -5.786696      3.150180
  Mo     -4.093588     -4.739241      3.699354
  N      -2.642631     -5.856211      4.822559
  C      -2.240137     -7.189471      4.362444
  C      -3.141031     -7.661239      3.248158
  H      -2.262413     -7.914671      5.192732
  H      -1.198972     -7.165047      3.996524
  H      -4.083174     -8.045569      3.649150
  H      -2.648741     -8.445345      2.648241
  H      -6.668185     -6.612469      1.332792
  H      -6.147126     -7.798476      2.560631
  H      -4.526602     -6.090496      0.631912
  H      -4.338552     -7.832805      0.974983
  H      -1.766711     -4.032780      0.994568
  H      -2.909402     -4.844966     -0.078065
  H      -1.465469     -5.873917      2.374214
  H      -1.946417     -6.783353      0.911546
  C      -3.851806     -2.727801      1.455167
  C      -4.696542     -2.233009      0.458991
  C      -4.696138     -0.879855      0.116092
  C      -3.830238     -0.032437      0.797396
  F      -3.832551      1.290891      0.488905
  C      -2.975086     -0.477179      1.793368
  C      -2.973867     -1.840233      2.133719
  C      -2.176929     -2.378873      3.240469
  O      -2.560673     -3.437197      3.877542
  C      -0.912814     -1.820323      3.682170
  F      -0.489237     -2.400154      4.845944
  S       0.066322     -0.729689      2.949920
  C      -7.325407     -5.252067      3.317358
  C      -8.336829     -6.202496      3.498246
  C      -9.662319     -5.825333      3.682442
  C      -9.943380     -4.462420      3.697794
  F     -11.222096     -4.062467      3.897502
  C      -8.965451     -3.500324      3.539854
  C      -7.617650     -3.869166      3.332469
  C      -6.572520     -2.844100      3.277857
  O      -5.345942     -3.112226      3.612640
  C      -6.830606     -1.469357      2.924044
  F      -5.802573     -0.658902      3.311051
  S      -8.060710     -0.805835      2.053273
  C      -1.901806     -5.354178      5.853587
  C      -0.608579     -5.889049      6.145465
  C       0.217475     -5.347675      7.107388
  C      -0.230461     -4.252459      7.856676
  F       0.616688     -3.688899      8.756138
  C      -1.492340     -3.746407      7.697373
  C      -2.373198     -4.304113      6.736741
  C      -3.742226     -3.898882      6.686075
  O      -4.485684     -4.113121      5.656500
  C      -4.464695     -3.284874      7.812324
  F      -5.658546     -2.782997      7.385090
  S      -4.119627     -3.216699      9.406246
  H      -5.362490     -2.930420     -0.051176
  H      -5.360421     -0.482257     -0.650974
  H      -2.340497      0.235343      2.315243
  H      -8.080074     -7.261371      3.503956
  H     -10.454436     -6.559776      3.824360
  H      -9.240464     -2.449674      3.586600
  H      -0.216278     -6.714071      5.558476
  H       1.222056     -5.740986      7.267639
  H      -1.814321     -2.906443      8.306740
  N      -5.395077     -6.265654      4.358620
  H      -5.956106     -5.867068      5.123882
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597809226409
  N      -3.781154     -4.112642      1.717363
  C      -2.662090     -4.711647      0.972912
  C      -2.275694     -6.019297      1.641817
  N      -3.469384     -6.505920      2.378663
  C      -4.551431     -6.844656      1.417056
  C      -5.920673     -6.812610      2.072672
  N      -5.976803     -5.782012      3.152028
  Mo     -4.097138     -4.735477      3.701344
  N      -2.641237     -5.851173      4.815295
  C      -2.240231     -7.185292      4.356508
  C      -3.139855     -7.660934      3.241786
  H      -2.262874     -7.909417      5.187860
  H      -1.198689     -7.162632      3.991849
  H      -4.078309     -8.055785      3.640571
  H      -2.639252     -8.435636      2.636610
  H      -6.669658     -6.553634      1.315534
  H      -6.186636     -7.776849      2.526427
  H      -4.518113     -6.102657      0.616713
  H      -4.351763     -7.839662      0.985614
  H      -1.783204     -4.042402      0.946006
  H      -2.955716     -4.866488     -0.083640
  H      -1.480054     -5.851968      2.375088
  H      -1.948047     -6.780919      0.914027
  C      -3.838926     -2.720496      1.457263
  C      -4.669638     -2.230389      0.446811
  C      -4.661190     -0.880010      0.093766
  C      -3.802663     -0.029631      0.781046
  F      -3.798795      1.291531      0.464361
  C      -2.959849     -0.470013      1.789358
  C      -2.966643     -1.830403      2.139068
  C      -2.179231     -2.367948      3.254076
  O      -2.568767     -3.423677      3.889240
  C      -0.919041     -1.806649      3.703320
  F      -0.503207     -2.380682      4.872366
  S       0.063109     -0.716754      2.973631
  C      -7.322538     -5.249973      3.340872
  C      -8.326768     -6.200622      3.555474
  C      -9.651155     -5.822839      3.746112
  C      -9.936988     -4.460593      3.729756
  F     -11.215542     -4.061382      3.931451
  C      -8.964616     -3.498423      3.539458
  C      -7.617580     -3.868495      3.329240
  C      -6.572277     -2.844109      3.257296
  O      -5.349210     -3.107714      3.612412
  C      -6.828237     -1.477330      2.876915
  F      -5.805110     -0.659368      3.254111
  S      -8.057239     -0.834866      1.987897
  C      -1.901966     -5.349688      5.848798
  C      -0.601717     -5.870567      6.131639
  C       0.219477     -5.330531      7.098986
  C      -0.241628     -4.251224      7.862286
  F       0.598845     -3.686790      8.767495
  C      -1.510507     -3.758448      7.710680
  C      -2.383955     -4.315218      6.743434
  C      -3.757518     -3.919917      6.694992
  O      -4.491952     -4.118855      5.655204
  C      -4.489646     -3.337657      7.828980
  F      -5.698856     -2.861883      7.411657
  S      -4.141201     -3.272722      9.423006
  H      -5.330322     -2.929179     -0.068359
  H      -5.312798     -0.486761     -0.686260
  H      -2.326414      0.243764      2.311149
  H      -8.065285     -7.258180      3.580662
  H     -10.439956     -6.555183      3.914755
  H      -9.243478     -2.447924      3.564928
  H      -0.199233     -6.682763      5.533523
  H       1.229217     -5.713260      7.252048
  H      -1.841811     -2.929135      8.329530
  N      -5.381098     -6.279624      4.346966
  H      -5.936058     -5.901346      5.126329
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597883171697
  N      -3.786582     -4.118238      1.710708
  C      -2.650956     -4.707393      0.981159
  C      -2.270413     -6.022275      1.642788
  N      -3.464246     -6.507013      2.379841
  C      -4.547018     -6.845555      1.419259
  C      -5.912453     -6.826856      2.081705
  N      -5.977049     -5.785114      3.150668
  Mo     -4.094818     -4.737718      3.700142
  N      -2.641863     -5.854163      4.819450
  C      -2.239734     -7.187694      4.359840
  C      -3.139957     -7.661403      3.245294
  H      -2.262097     -7.912422      5.190597
  H      -1.198382     -7.163866      3.994540
  H      -4.080509     -8.050244      3.645423
  H      -2.644005     -8.441712      2.643342
  H      -6.668947     -6.588261      1.325231
  H      -6.163935     -7.790006      2.545997
  H      -4.522722     -6.096138      0.625347
  H      -4.343931     -7.836351      0.979522
  H      -1.772734     -4.036903      0.974113
  H      -2.927974     -4.854166     -0.080849
  H      -1.470855     -5.865434      2.374366
  H      -1.946199     -6.782804      0.912185
  C      -3.846272     -2.724642      1.455913
  C      -4.685203     -2.232086      0.453601
  C      -4.681649     -0.880131      0.106277
  C      -3.818991     -0.031227      0.790062
  F      -3.818967      1.291147      0.477907
  C      -2.969030     -0.473852      1.791388
  C      -2.970787     -1.835777      2.135887
  C      -2.177926     -2.373913      3.246286
  O      -2.563900     -3.431236      3.882525
  C      -0.915510     -1.814225      3.691607
  F      -0.495655     -2.391945      4.857618
  S       0.065293     -0.723823      2.961156
  C      -7.324801     -5.251040      3.327135
  C      -8.333471     -6.201486      3.521907
  C      -9.658461     -5.823752      3.709187
  C      -9.941017     -4.460941      3.711961
  F     -11.219502     -4.060983      3.912969
  C      -8.965213     -3.498989      3.540675
  C      -7.617853     -3.868530      3.331621
  C      -6.572374     -2.843774      3.269530
  O      -5.347159     -3.110135      3.612452
  C      -6.829773     -1.472339      2.904684
  F      -5.803623     -0.658753      3.287014
  S      -8.059755     -0.817686      2.026626
  C      -1.901834     -5.352341      5.851497
  C      -0.605606     -5.881257      6.139693
  C       0.218274     -5.340369      7.103920
  C      -0.235313     -4.251800      7.859097
  F       0.609004     -3.687869      8.761014
  C      -1.500110     -3.751384      7.703007
  C      -2.377747     -4.308821      6.739487
  C      -3.748547     -3.907815      6.689851
  O      -4.488343     -4.115776      5.655819
  C      -4.475238     -3.306973      7.819300
  F      -5.675219     -2.815268      7.396062
  S      -4.129199     -3.241057      9.413411
  H      -5.348857     -2.930242     -0.058603
  H      -5.340747     -0.484542     -0.666270
  H      -2.335237      0.239440      2.313212
  H      -8.075108     -7.259929      3.535342
  H     -10.449412     -6.557242      3.862149
  H      -9.241522     -2.448351      3.579026
  H      -0.208923     -6.700915      5.548090
  H       1.225053     -5.729184      7.261216
  H      -1.826105     -2.915903      8.316376
  N      -5.389869     -6.272376      4.353504
  H      -5.948384     -5.881815      5.124974
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597882911095
  N      -3.788009     -4.120477      1.709156
  C      -2.647307     -4.706046      0.984865
  C      -2.269672     -6.023671      1.643463
  N      -3.463105     -6.506716      2.381087
  C      -4.546449     -6.845128      1.421471
  C      -5.908720     -6.834417      2.089030
  N      -5.977547     -5.785688      3.151204
  Mo     -4.093201     -4.738084      3.700429
  N      -2.641151     -5.854203      4.820082
  C      -2.240090     -7.188433      4.361515
  C      -3.141888     -7.660891      3.248114
  H      -2.262758     -7.912410      5.192847
  H      -1.199080     -7.165752      3.995157
  H      -4.083561     -8.045583      3.649816
  H      -2.649525     -8.444728      2.647921
  H      -6.670054     -6.608171      1.333557
  H      -6.150868     -7.796659      2.560154
  H      -4.528049     -6.091510      0.631294
  H      -4.341392     -7.833292      0.976632
  H      -1.768965     -4.035667      0.985055
  H      -2.918598     -4.849500     -0.079003
  H      -1.467926     -5.871558      2.373789
  H      -1.947730     -6.784111      0.911726
  C      -3.848825     -2.726657      1.455279
  C      -4.689998     -2.234166      0.454862
  C      -4.688775     -0.881798      0.109114
  C      -3.825686     -0.032637      0.791885
  F      -3.827638      1.290065      0.480957
  C      -2.973822     -0.475184      1.791572
  C      -2.973195     -1.837548      2.134704
  C      -2.178441     -2.374284      3.244025
  O      -2.561677     -3.432501      3.880944
  C      -0.916331     -1.812780      3.688572
  F      -0.496028     -2.389013      4.855198
  S       0.064002     -0.723107      2.956658
  C      -7.325459     -5.251067      3.320446
  C      -8.336189     -6.201247      3.506244
  C      -9.661468     -5.823628      3.691011
  C      -9.942795     -4.460674      3.701716
  F     -11.221384     -4.060361      3.901600
  C      -8.965339     -3.498861      3.539043
  C      -7.617785     -3.868288      3.331424
  C      -6.572276     -2.843712      3.273897
  O      -5.346711     -3.111194      3.613349
  C      -6.829747     -1.470459      2.914889
  F      -5.802167     -0.658994      3.299399
  S      -8.058985     -0.810538      2.040014
  C      -1.900037     -5.352728      5.851745
  C      -0.604731     -5.884154      6.139653
  C       0.220466     -5.344335      7.103294
  C      -0.230755     -4.254404      7.858046
  F       0.615028     -3.692058      8.759566
  C      -1.494488     -3.751597      7.701908
  C      -2.373822     -4.307630      6.739044
  C      -3.743798     -3.904284      6.689346
  O      -4.485008     -4.112744      5.656744
  C      -4.468792     -3.298976      7.817987
  F      -5.665819     -2.801855      7.393586
  S      -4.123432     -3.234598      9.412234
  H      -5.353799     -2.932714     -0.056537
  H      -5.350325     -0.486048     -0.661262
  H      -2.341091      0.238616      2.313972
  H      -8.079214     -7.260060      3.515259
  H     -10.453308     -6.557574      3.836948
  H      -9.240530     -2.448086      3.582575
  H      -0.209986     -6.704996      5.548386
  H       1.226591     -5.734843      7.260631
  H      -1.818686     -2.915380      8.315205
  N      -5.394496     -6.265251      4.358988
  H      -5.955575     -5.866606      5.124353
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597881646438
  N      -3.788599     -4.121221      1.708607
  C      -2.646389     -4.705736      0.985749
  C      -2.269370     -6.024065      1.643505
  N      -3.462652     -6.506848      2.381302
  C      -4.546182     -6.845347      1.422018
  C      -5.907595     -6.836781      2.090913
  N      -5.977767     -5.786074      3.151128
  Mo     -4.092835     -4.738355      3.700362
  N      -2.641061     -5.854471      4.820521
  C      -2.239996     -7.188697      4.361861
  C      -3.142137     -7.660865      3.248729
  H      -2.262450     -7.912717      5.193150
  H      -1.199102     -7.165933      3.995154
  H      -4.084081     -8.044517      3.650829
  H      -2.650665     -8.445643      2.649032
  H      -6.670151     -6.614083      1.335609
  H      -6.147239     -7.798719      2.563982
  H      -4.529483     -6.090604      0.632874
  H      -4.340612     -7.832787      0.975747
  H      -1.768077     -4.035338      0.987790
  H      -2.916152     -4.848382     -0.078602
  H      -1.467075     -5.873162      2.373512
  H      -1.947795     -6.784382      0.911446
  C      -3.849659     -2.727199      1.455243
  C      -4.691746     -2.234434      0.455751
  C      -4.691071     -0.881877      0.110676
  C      -3.827631     -0.032858      0.793159
  F      -3.830044      1.289990      0.482793
  C      -2.975049     -0.475654      1.792122
  C      -2.973779     -1.838226      2.134547
  C      -2.178493     -2.374856      3.243425
  O      -2.561095     -3.433353      3.880429
  C      -0.916306     -1.813201      3.687621
  F      -0.495783     -2.389312      4.854269
  S       0.063930     -0.723744      2.955316
  C      -7.325761     -5.251229      3.318425
  C      -8.337194     -6.201264      3.501344
  C      -9.662521     -5.823543      3.685540
  C      -9.943348     -4.460530      3.698867
  F     -11.221912     -4.060027      3.898532
  C      -8.965340     -3.498839      3.538893
  C      -7.617754     -3.868342      3.331620
  C      -6.572178     -2.843802      3.275308
  O      -5.346385     -3.111506      3.613511
  C      -6.829715     -1.470082      2.917720
  F      -5.801874     -0.659059      3.302813
  S      -8.059219     -0.808865      2.044255
  C      -1.899745     -5.352982      5.851999
  C      -0.604733     -5.885124      6.140149
  C       0.220796     -5.345292      7.103458
  C      -0.229685     -4.254629      7.857670
  F       0.616533     -3.692521      8.758928
  C      -1.493016     -3.751082      7.701236
  C      -2.372820     -4.306984      6.738673
  C      -3.742440     -3.902911      6.688861
  O      -4.484349     -4.112178      5.657001
  C      -4.466621     -3.295378      7.817076
  F      -5.662123     -2.795495      7.392016
  S      -4.121618     -3.231974      9.411380
  H      -5.355907     -2.932899     -0.055297
  H      -5.353473     -0.485870     -0.658839
  H      -2.342434      0.238101      2.314699
  H      -8.080758     -7.260212      3.508693
  H     -10.454727     -6.557552      3.829184
  H      -9.240116     -2.448041      3.584118
  H      -0.210582     -6.706542      5.549320
  H       1.226688     -5.736310      7.261047
  H      -1.816668     -2.914393      8.314208
  N      -5.395742     -6.263778      4.360425
  H      -5.957035     -5.863051      5.124428
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597882371376
  N      -3.788643     -4.121335      1.708452
  C      -2.646342     -4.705737      0.985668
  C      -2.269335     -6.024098      1.643298
  N      -3.462522     -6.506919      2.381167
  C      -4.546174     -6.845404      1.422038
  C      -5.907462     -6.837069      2.091137
  N      -5.977793     -5.786188      3.151179
  Mo     -4.092735     -4.738358      3.700241
  N      -2.641047     -5.854483      4.820549
  C      -2.239837     -7.188631      4.361759
  C      -3.141995     -7.660845      3.248674
  H      -2.262099     -7.912734      5.192980
  H      -1.198973     -7.165684      3.994963
  H      -4.083939     -8.044432      3.650833
  H      -2.650572     -8.445752      2.649094
  H      -6.670175     -6.614797      1.335854
  H      -6.146855     -7.798976      2.564405
  H      -4.529752     -6.090496      0.633037
  H      -4.340638     -7.832730      0.975488
  H      -1.768025     -4.035353      0.987749
  H      -2.916059     -4.848353     -0.078702
  H      -1.466958     -5.873346      2.373259
  H      -1.947691     -6.784350      0.911187
  C      -3.849685     -2.727251      1.455138
  C      -4.691891     -2.234382      0.455807
  C      -4.691178     -0.881794      0.110835
  C      -3.827586     -0.032868      0.793246
  F      -3.829916      1.289989      0.482909
  C      -2.974945     -0.475763      1.792117
  C      -2.973717     -1.838367      2.134421
  C      -2.178461     -2.374967      3.243303
  O      -2.561017     -3.433464      3.880374
  C      -0.916292     -1.813228      3.687424
  F      -0.495814     -2.389042      4.854254
  S       0.064004     -0.724084      2.954753
  C      -7.325749     -5.251293      3.318296
  C      -8.337305     -6.201287      3.500790
  C      -9.662587     -5.823516      3.685192
  C      -9.943281     -4.460486      3.699240
  F     -11.221771     -4.059932      3.899241
  C      -8.965186     -3.498829      3.539595
  C      -7.617662     -3.868391      3.331970
  C      -6.572110     -2.843828      3.275488
  O      -5.346168     -3.111386      3.613255
  C      -6.829795     -1.470129      2.917817
  F      -5.801993     -0.658999      3.302772
  S      -8.059456     -0.809089      2.044430
  C      -1.899818     -5.352998      5.852060
  C      -0.604811     -5.885146      6.140297
  C       0.220613     -5.345349      7.103700
  C      -0.229953     -4.254713      7.857932
  F       0.616193     -3.692683      8.759310
  C      -1.493235     -3.751142      7.701370
  C      -2.372977     -4.306979      6.738685
  C      -3.742500     -3.902753      6.688674
  O      -4.484489     -4.112103      5.656892
  C      -4.466656     -3.294788      7.816756
  F      -5.661368     -2.793506      7.391256
  S      -4.122327     -3.232586      9.411234
  H      -5.356167     -2.932781     -0.055186
  H      -5.353688     -0.485699     -0.658542
  H      -2.342280      0.237918      2.314744
  H      -8.081009     -7.260274      3.507677
  H     -10.454860     -6.557518      3.828505
  H      -9.239838     -2.448029      3.585313
  H      -0.210620     -6.706510      5.549422
  H       1.226511     -5.736327      7.261360
  H      -1.816907     -2.914459      8.314345
  N      -5.395746     -6.263748      4.360496
  H      -5.956855     -5.863009      5.124560
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597884522434
  N      -3.788446     -4.121358      1.708073
  C      -2.646816     -4.705971      0.984620
  C      -2.269426     -6.023957      1.642336
  N      -3.462249     -6.507054      2.380466
  C      -4.546294     -6.845499      1.421813
  C      -5.907368     -6.837349      2.091260
  N      -5.977847     -5.786441      3.151283
  Mo     -4.092503     -4.738202      3.699661
  N      -2.641103     -5.854417      4.820447
  C      -2.239183     -7.188160      4.361066
  C      -3.141344     -7.660705      3.248128
  H      -2.260603     -7.912621      5.191999
  H      -1.198432     -7.164385      3.993955
  H      -4.083154     -8.044451      3.650429
  H      -2.649798     -8.445739      2.648787
  H      -6.670284     -6.615551      1.336024
  H      -6.146547     -7.799230      2.564703
  H      -4.530405     -6.090373      0.632995
  H      -4.341007     -7.832618      0.974678
  H      -1.768430     -4.035685      0.985501
  H      -2.917408     -4.849080     -0.079489
  H      -1.467011     -5.873017      2.372245
  H      -1.947208     -6.784114      0.910343
  C      -3.849218     -2.727140      1.454737
  C      -4.691522     -2.233946      0.455691
  C      -4.690381     -0.881311      0.110864
  C      -3.826374     -0.032736      0.793186
  F      -3.828209      1.290119      0.482824
  C      -2.973819     -0.475969      1.791991
  C      -2.972991     -1.838641      2.134044
  C      -2.178094     -2.375292      3.243143
  O      -2.560883     -3.433650      3.880395
  C      -0.915971     -1.813548      3.687239
  F      -0.496093     -2.388293      4.854865
  S       0.065021     -0.725811      2.953434
  C      -7.325565     -5.251547      3.318650
  C      -8.337295     -6.201452      3.500832
  C      -9.662350     -5.823535      3.686403
  C      -9.942748     -4.460466      3.702130
  F     -11.220948     -4.059807      3.903655
  C      -8.964562     -3.498881      3.542549
  C      -7.617312     -3.868636      3.333360
  C      -6.571946     -2.843952      3.275536
  O      -5.345495     -3.110767      3.612082
  C      -6.830290     -1.470606      2.916806
  F      -5.802780     -0.658738      3.300765
  S      -8.060705     -0.811011      2.043340
  C      -1.900316     -5.352909      5.852184
  C      -0.605160     -5.884673      6.140663
  C       0.219644     -5.344996      7.104627
  C      -0.231685     -4.254880      7.859234
  F       0.613885     -3.693105      8.761329
  C      -1.494955     -3.751570      7.702236
  C      -2.374141     -4.307171      6.738842
  C      -3.743425     -3.902631      6.688031
  O      -4.485385     -4.111939      5.656248
  C      -4.467765     -3.293799      7.815747
  F      -5.659906     -2.787951      7.388802
  S      -4.125956     -3.236091      9.410871
  H      -5.356188     -2.932068     -0.055177
  H      -5.352966     -0.484929     -0.658302
  H      -2.340932      0.237406      2.314782
  H      -8.081313     -7.260531      3.506597
  H     -10.454718     -6.557492      3.829447
  H      -9.238914     -2.448074      3.589462
  H      -0.210494     -6.705534      5.549404
  H       1.225681     -5.735538      7.262473
  H      -1.819024     -2.915174      8.315411
  N      -5.395076     -6.264157      4.360123
  H      -5.955461     -5.864236      5.124952
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597887285747
  N      -3.788062     -4.121088      1.707727
  C      -2.647769     -4.706353      0.982972
  C      -2.269586     -6.023565      1.641269
  N      -3.462056     -6.507026      2.379637
  C      -4.546448     -6.845497      1.421392
  C      -5.907482     -6.837235      2.090949
  N      -5.977828     -5.786636      3.151308
  Mo     -4.092372     -4.737950      3.698902
  N      -2.641305     -5.854327      4.820270
  C      -2.238373     -7.187480      4.360107
  C      -3.140516     -7.660464      3.247323
  H      -2.258724     -7.912397      5.190678
  H      -1.197760     -7.162611      3.992617
  H      -4.082092     -8.044629      3.649760
  H      -2.648682     -8.445368      2.648043
  H      -6.670434     -6.615312      1.335769
  H      -6.146797     -7.799159      2.564250
  H      -4.530842     -6.090369      0.632566
  H      -4.341405     -7.832524      0.973939
  H      -1.769315     -4.036161      0.981628
  H      -2.919996     -4.850510     -0.080612
  H      -1.467356     -5.871791      2.371236
  H      -1.946474     -6.783793      0.909719
  C      -3.848419     -2.726772      1.454333
  C      -4.690658     -2.233234      0.455434
  C      -4.688892     -0.880582      0.110649
  C      -3.824462     -0.032428      0.792949
  F      -3.825618      1.290413      0.482488
  C      -2.972129     -0.476034      1.791791
  C      -2.971913     -1.838739      2.133729
  C      -2.177487     -2.375648      3.243092
  O      -2.560830     -3.433767      3.880475
  C      -0.915318     -1.814255      3.687309
  F      -0.496182     -2.388263      4.855600
  S       0.066621     -0.727880      2.952726
  C      -7.325298     -5.251854      3.319536
  C      -8.336995     -6.201725      3.502241
  C      -9.661795     -5.823721      3.689301
  C      -9.942031     -4.460625      3.706117
  F     -11.219934     -4.059934      3.909394
  C      -8.963918     -3.499068      3.545825
  C      -7.616975     -3.868961      3.334819
  C      -6.571867     -2.844114      3.275207
  O      -5.344935     -3.110088      3.610706
  C      -6.830969     -1.471284      2.915010
  F      -5.803818     -0.658469      3.297638
  S      -8.062217     -0.813622      2.041218
  C      -1.901063     -5.352759      5.852279
  C      -0.605727     -5.883979      6.141044
  C       0.218318     -5.344442      7.105712
  C      -0.233976     -4.255013      7.860795
  F       0.610838     -3.693478      8.763769
  C      -1.497304     -3.752093      7.703307
  C      -2.375747     -4.307469      6.739054
  C      -3.744849     -3.902708      6.687350
  O      -4.486560     -4.111883      5.655388
  C      -4.469551     -3.293286      7.814679
  F      -5.659248     -2.783133      7.386256
  S      -4.130492     -3.239986      9.410477
  H      -5.355725     -2.931035     -0.055353
  H      -5.351364     -0.483881     -0.658449
  H      -2.338892      0.236982      2.314653
  H      -8.081156     -7.260846      3.507246
  H     -10.454132     -6.557646      3.832711
  H      -9.238084     -2.448261      3.593576
  H      -0.210421     -6.704213      5.549337
  H       1.224530     -5.734455      7.263755
  H      -1.821932     -2.916075      8.316718
  N      -5.393986     -6.264846      4.359311
  H      -5.953732     -5.866231      5.125184
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597890350490
  N      -3.787466     -4.120540      1.707282
  C      -2.649247     -4.706929      0.980516
  C      -2.269809     -6.022926      1.639935
  N      -3.461900     -6.506811      2.378596
  C      -4.546647     -6.845454      1.420775
  C      -5.907724     -6.836955      2.090352
  N      -5.977707     -5.786837      3.151225
  Mo     -4.092275     -4.737602      3.697844
  N      -2.641691     -5.854251      4.820046
  C      -2.237292     -7.186542      4.358774
  C      -3.139450     -7.660083      3.246209
  H      -2.256167     -7.912082      5.188847
  H      -1.196882     -7.160134      3.990728
  H      -4.080677     -8.044867      3.648853
  H      -2.647243     -8.444667      2.646822
  H      -6.670663     -6.614611      1.335270
  H      -6.147320     -7.798962      2.563353
  H      -4.531288     -6.090481      0.631802
  H      -4.341791     -7.832452      0.973184
  H      -1.770724     -4.036842      0.975800
  H      -2.923959     -4.852782     -0.082245
  H      -1.467957     -5.869607      2.370024
  H      -1.945442     -6.783443      0.909223
  C      -3.847247     -2.726144      1.453873
  C      -4.689315     -2.232178      0.455061
  C      -4.686736     -0.879514      0.110303
  C      -3.821838     -0.031901      0.792665
  F      -3.822126      1.290935      0.482112
  C      -2.969834     -0.475980      1.791589
  C      -2.970423     -1.838707      2.133462
  C      -2.176557     -2.376106      3.243100
  O      -2.560777     -3.433901      3.880563
  C      -0.914251     -1.815434      3.687574
  F      -0.495977     -2.389075      4.856376
  S       0.068889     -0.730377      2.952570
  C      -7.324910     -5.252261      3.320851
  C      -8.336398     -6.202153      3.504779
  C      -9.660898     -5.824132      3.693771
  C      -9.941080     -4.461020      3.711340
  F     -11.218652     -4.060373      3.916758
  C      -8.963191     -3.499450      3.549680
  C      -7.616611     -3.869408      3.336461
  C      -6.571862     -2.844325      3.274574
  O      -5.344406     -3.109308      3.608954
  C      -6.831932     -1.472165      2.912574
  F      -5.805190     -0.658169      3.293467
  S      -8.064204     -0.816923      2.038381
  C      -1.902149     -5.352589      5.852411
  C      -0.606638     -5.883169      6.141611
  C       0.216464     -5.343804      7.107168
  C      -0.236984     -4.255185      7.862767
  F       0.606865     -3.693924      8.766842
  C      -1.500383     -3.752711      7.704621
  C      -2.377866     -4.307834      6.739309
  C      -3.746794     -3.902828      6.686508
  O      -4.488047     -4.111851      5.654222
  C      -4.472002     -3.292790      7.813301
  F      -5.659082     -2.778087      7.383155
  S      -4.136176     -3.244071      9.409855
  H      -5.354863     -2.929568     -0.055656
  H      -5.348954     -0.482401     -0.658799
  H      -2.336088      0.236589      2.314441
  H      -8.080549     -7.261280      3.509219
  H     -10.453077     -6.558055      3.838082
  H      -9.237264     -2.448652      3.598095
  H      -0.210527     -6.702703      5.549457
  H       1.222851     -5.733241      7.265512
  H      -1.825723     -2.917132      8.318263
  N      -5.392456     -6.265688      4.358152
  H      -5.951680     -5.868732      5.125250
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597892213301
  N      -3.786673     -4.119770      1.706719
  C      -2.651015     -4.707645      0.977492
  C      -2.270055     -6.022168      1.638436
  N      -3.461804     -6.506427      2.377433
  C      -4.546882     -6.845406      1.420017
  C      -5.908073     -6.836573      2.089552
  N      -5.977455     -5.787025      3.151007
  Mo     -4.092192     -4.737219      3.696560
  N      -2.642237     -5.854218      4.819790
  C      -2.236076     -7.185464      4.357193
  C      -3.138288     -7.659606      3.244891
  H      -2.253230     -7.911721      5.186686
  H      -1.195918     -7.157229      3.988469
  H      -4.079097     -8.045101      3.647815
  H      -2.645705     -8.443730      2.645230
  H      -6.670961     -6.613569      1.334600
  H      -6.148073     -7.798689      2.562129
  H      -4.531731     -6.090750      0.630748
  H      -4.342117     -7.832462      0.972541
  H      -1.772434     -4.037684      0.968754
  H      -2.928711     -4.855628     -0.084246
  H      -1.468718     -5.866781      2.368676
  H      -1.944287     -6.783181      0.908861
  C      -3.845811     -2.725323      1.453385
  C      -4.687554     -2.230903      0.454519
  C      -4.684089     -0.878237      0.109771
  C      -3.818798     -0.031197      0.792328
  F      -3.818143      1.291643      0.481715
  C      -2.967239     -0.475783      1.791416
  C      -2.968724     -1.838509      2.133290
  C      -2.175447     -2.376531      3.243183
  O      -2.560719     -3.433999      3.880656
  C      -0.912987     -1.816777      3.688073
  F      -0.495503     -2.390591      4.857087
  S       0.071305     -0.732560      2.953229
  C      -7.324423     -5.252719      3.322448
  C      -8.335534     -6.202704      3.508106
  C      -9.659724     -5.824757      3.699304
  C      -9.939978     -4.461649      3.717324
  F     -11.217214     -4.061138      3.925078
  C      -8.962455     -3.500010      3.553843
  C      -7.616251     -3.869921      3.338219
  C      -6.571921     -2.844554      3.273801
  O      -5.343930     -3.108513      3.606954
  C      -6.833092     -1.473142      2.909852
  F      -5.806744     -0.657855      3.288755
  S      -8.066480     -0.820526      2.035272
  C      -1.903485     -5.352458      5.852576
  C      -0.607872     -5.882474      6.142364
  C       0.214221     -5.343313      7.108892
  C      -0.240360     -4.255458      7.864922
  F       0.602447     -3.694492      8.770177
  C      -1.503804     -3.753356      7.705979
  C      -2.380249     -4.308208      6.739542
  C      -3.749028     -3.902926      6.685561
  O      -4.489663     -4.111841      5.652841
  C      -4.474831     -3.292245      7.811680
  F      -5.659585     -2.773616      7.379789
  S      -4.142175     -3.247275      9.408944
  H      -5.353558     -2.927859     -0.056195
  H      -5.345892     -0.480688     -0.659464
  H      -2.332913      0.236327      2.314188
  H      -8.079523     -7.261797      3.512168
  H     -10.451620     -6.558726      3.844922
  H      -9.236546     -2.449239      3.602745
  H      -0.210924     -6.701377      5.549882
  H       1.220718     -5.732284      7.267675
  H      -1.829903     -2.918198      8.319798
  N      -5.390662     -6.266535      4.356806
  H      -5.949579     -5.871301      5.125078
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597893884066
  N      -3.786102     -4.119134      1.706248
  C      -2.652405     -4.708183      0.975109
  C      -2.270233     -6.021594      1.637340
  N      -3.461769     -6.506036      2.376656
  C      -4.547068     -6.845455      1.419571
  C      -5.908301     -6.836574      2.089188
  N      -5.977206     -5.787254      3.150845
  Mo     -4.092156     -4.736956      3.695619
  N      -2.642625     -5.854204      4.819665
  C      -2.235098     -7.184623      4.356003
  C      -3.137449     -7.659183      3.243986
  H      -2.250884     -7.911430      5.185046
  H      -1.195169     -7.154933      3.986672
  H      -4.077929     -8.045123      3.647247
  H      -2.644724     -8.442978      2.644030
  H      -6.671256     -6.613278      1.334390
  H      -6.148393     -7.798757      2.561577
  H      -4.532222     -6.091096      0.630024
  H      -4.342193     -7.832588      0.972336
  H      -1.773809     -4.038298      0.963387
  H      -2.932346     -4.857893     -0.085826
  H      -1.469298     -5.864474      2.367656
  H      -1.943516     -6.783109      0.908722
  C      -3.844834     -2.724678      1.453119
  C      -4.686369     -2.229914      0.454224
  C      -4.682385     -0.877235      0.109558
  C      -3.816875     -0.030580      0.792317
  F      -3.815678      1.292292      0.481804
  C      -2.965565     -0.475546      1.791449
  C      -2.967582     -1.838283      2.133281
  C      -2.174624     -2.376827      3.243230
  O      -2.560619     -3.434098      3.880654
  C      -0.911999     -1.817832      3.688446
  F      -0.494848     -2.392296      4.857257
  S       0.072875     -0.733660      2.954221
  C      -7.324103     -5.253078      3.323409
  C      -8.334884     -6.203156      3.510459
  C      -9.658913     -5.825329      3.702988
  C      -9.939312     -4.462239      3.720887
  F     -11.216374     -4.061859      3.929984
  C      -8.962094     -3.500533      3.556035
  C      -7.616091     -3.870318      3.339010
  C      -6.572040     -2.844732      3.273160
  O      -5.343754     -3.108072      3.605626
  C      -6.833968     -1.473722      2.908326
  F      -5.807787     -0.657714      3.286047
  S      -8.068046     -0.822510      2.033691
  C      -1.904425     -5.352448      5.852775
  C      -0.608899     -5.882385      6.143152
  C       0.212581     -5.343410      7.110306
  C      -0.242493     -4.255810      7.866395
  F       0.599715     -3.695069      8.772361
  C      -1.505860     -3.753711      7.706799
  C      -2.381693     -4.308363      6.739680
  C      -3.750350     -3.902768      6.684913
  O      -4.490531     -4.111684      5.651878
  C      -4.476538     -3.291500      7.810463
  F      -5.660129     -2.771050      7.377467
  S      -4.145662     -3.247863      9.408105
  H      -5.352647     -2.926571     -0.056536
  H      -5.343899     -0.479370     -0.659763
  H      -2.330834      0.236278      2.314111
  H      -8.078646     -7.262196      3.514577
  H     -10.450552     -6.559363      3.849665
  H      -9.236295     -2.449790      3.604999
  H      -0.211526     -6.701102      5.550694
  H       1.219016     -5.732354      7.269559
  H      -1.832357     -2.918696      8.320599
  N      -5.389498     -6.266917      4.356093
  H      -5.948432     -5.872422      5.124872
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597894692127
  N      -3.785567     -4.118670      1.705909
  C      -2.653301     -4.708595      0.973387
  C      -2.270410     -6.021333      1.636503
  N      -3.461830     -6.505703      2.376159
  C      -4.547303     -6.845557      1.419380
  C      -5.908470     -6.836770      2.089248
  N      -5.976966     -5.787400      3.150800
  Mo     -4.092047     -4.736792      3.694996
  N      -2.642793     -5.854146      4.819516
  C      -2.234440     -7.184047      4.355167
  C      -3.137026     -7.658842      3.243458
  H      -2.249295     -7.911174      5.183944
  H      -1.194701     -7.153420      3.985332
  H      -4.077300     -8.044903      3.647093
  H      -2.644405     -8.442512      2.643270
  H      -6.671580     -6.613455      1.334616
  H      -6.148450     -7.798973      2.561640
  H      -4.532817     -6.091457      0.629583
  H      -4.342252     -7.832778      0.972444
  H      -1.774662     -4.038814      0.959801
  H      -2.934752     -4.859455     -0.086997
  H      -1.469675     -5.863043      2.366781
  H      -1.943333     -6.783293      0.908530
  C      -3.844157     -2.724259      1.452951
  C      -4.685409     -2.229379      0.453840
  C      -4.681227     -0.876713      0.109179
  C      -3.815824     -0.030167      0.792215
  F      -3.814423      1.292724      0.481785
  C      -2.964767     -0.475262      1.791502
  C      -2.967004     -1.837986      2.133381
  C      -2.174251     -2.376732      3.243422
  O      -2.560554     -3.433977      3.880728
  C      -0.911666     -1.818002      3.689064
  F      -0.494667     -2.393108      4.857601
  S       0.073342     -0.733326      2.955711
  C      -7.323858     -5.253264      3.323998
  C      -8.334393     -6.203425      3.511966
  C      -9.658364     -5.825719      3.705157
  C      -9.938922     -4.462652      3.722717
  F     -11.215924     -4.062379      3.932400
  C      -8.961916     -3.500884      3.557007
  C      -7.615984     -3.870529      3.339379
  C      -6.572092     -2.844803      3.272795
  O      -5.343640     -3.107828      3.604777
  C      -6.834469     -1.473989      2.907578
  F      -5.808303     -0.657633      3.284627
  S      -8.068884     -0.823394      2.032987
  C      -1.904946     -5.352503      5.852903
  C      -0.609585     -5.882636      6.143698
  C       0.211595     -5.343879      7.111234
  C      -0.243573     -4.256297      7.867262
  F       0.598365     -3.695749      8.773603
  C      -1.506834     -3.754025      7.707258
  C      -2.382384     -4.308463      6.739764
  C      -3.750989     -3.902629      6.684580
  O      -4.490813     -4.111454      5.651267
  C      -4.477464     -3.291151      7.809776
  F      -5.661010     -2.770848      7.376356
  S      -4.147090     -3.246980      9.407516
  H      -5.351700     -2.925939     -0.057035
  H      -5.342446     -0.478756     -0.660349
  H      -2.329927      0.236503      2.314107
  H      -8.077953     -7.262416      3.516307
  H     -10.449806     -6.559819      3.852553
  H      -9.236254     -2.450163      3.605794
  H      -0.212065     -6.701378      5.551374
  H       1.217891     -5.733033      7.270865
  H      -1.833493     -2.919058      8.321031
  N      -5.388821     -6.266859      4.355949
  H      -5.947939     -5.872288      5.124688
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597967089382
  N      -3.776370     -4.119965      1.697767
  C      -2.639605     -4.710217      0.973792
  C      -2.264645     -6.023770      1.638722
  N      -3.459835     -6.503771      2.373995
  C      -4.540464     -6.838430      1.409634
  C      -5.905993     -6.826190      2.069956
  N      -5.974278     -5.783938      3.138778
  Mo     -4.090898     -4.735023      3.687387
  N      -2.646754     -5.853595      4.816901
  C      -2.244392     -7.187473      4.357903
  C      -3.144748     -7.658779      3.242763
  H      -2.268004     -7.912285      5.188466
  H      -1.202863     -7.164193      3.992767
  H      -4.088757     -8.039532      3.642687
  H      -2.653826     -8.445185      2.645032
  H      -6.664140     -6.594752      1.312826
  H      -6.153328     -7.790095      2.535039
  H      -4.517540     -6.082762      0.621595
  H      -4.336408     -7.825972      0.962997
  H      -1.759535     -4.042162      0.968729
  H      -2.913372     -4.859826     -0.088745
  H      -1.465312     -5.869061      2.371305
  H      -1.938094     -6.787188      0.912059
  C      -3.830753     -2.725989      1.440958
  C      -4.677519     -2.230548      0.446886
  C      -4.681555     -0.876185      0.109091
  C      -3.819814     -0.028225      0.794928
  F      -3.824408      1.295755      0.489250
  C      -2.967556     -0.472938      1.793364
  C      -2.964010     -1.836783      2.130588
  C      -2.172213     -2.375322      3.240802
  O      -2.558422     -3.433531      3.876140
  C      -0.909720     -1.816363      3.686728
  F      -0.489275     -2.396192      4.851618
  S       0.072095     -0.727363      2.955718
  C      -7.320543     -5.255713      3.323983
  C      -8.326727     -6.208384      3.521826
  C      -9.648928     -5.833756      3.731542
  C      -9.932188     -4.471261      3.754171
  F     -11.207247     -4.074001      3.980633
  C      -8.959362     -3.507066      3.577108
  C      -7.615256     -3.873777      3.343818
  C      -6.573694     -2.846729      3.265754
  O      -5.342978     -3.106782      3.592043
  C      -6.840167     -1.477468      2.897449
  F      -5.815252     -0.657085      3.270600
  S      -8.083256     -0.829974      2.032907
  C      -1.909954     -5.353162      5.852017
  C      -0.618711     -5.889811      6.149446
  C       0.201133     -5.353693      7.119684
  C      -0.251497     -4.262182      7.871539
  F       0.589691     -3.704380      8.780238
  C      -1.511522     -3.753751      7.705551
  C      -2.385928     -4.305856      6.735848
  C      -3.753139     -3.895852      6.676295
  O      -4.490785     -4.105542      5.641854
  C      -4.480991     -3.280956      7.798563
  F      -5.662902     -2.759754      7.361780
  S      -4.149417     -3.225105      9.395751
  H      -5.340289     -2.928357     -0.066835
  H      -5.345373     -0.478341     -0.658252
  H      -2.337247      0.240145      2.319784
  H      -8.067908     -7.266852      3.522967
  H     -10.436763     -6.569776      3.888348
  H      -9.235232     -2.456915      3.630758
  H      -0.223205     -6.712335      5.561038
  H       1.204499     -5.748152      7.284632
  H      -1.836732     -2.916328      8.316775
  N      -5.394477     -6.259784      4.346880
  H      -5.953313     -5.857047      5.112913
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598001497749
  N      -3.770791     -4.121069      1.694150
  C      -2.633798     -4.712427      0.972746
  C      -2.262954     -6.025727      1.639233
  N      -3.458558     -6.502897      2.375173
  C      -4.538064     -6.838448      1.409282
  C      -5.906508     -6.822106      2.064428
  N      -5.975616     -5.781186      3.134342
  Mo     -4.090079     -4.735609      3.683511
  N      -2.647267     -5.853489      4.816021
  C      -2.246756     -7.188920      4.359875
  C      -3.146825     -7.659046      3.244113
  H      -2.273553     -7.912250      5.191587
  H      -1.204724     -7.168408      3.996050
  H      -4.092154     -8.037203      3.643293
  H      -2.657353     -8.446449      2.646796
  H      -6.661801     -6.586697      1.305820
  H      -6.159468     -7.785960      2.526963
  H      -4.511061     -6.085323      0.619230
  H      -4.334823     -7.828105      0.967102
  H      -1.752401     -4.046096      0.970348
  H      -2.905510     -4.862407     -0.090313
  H      -1.462921     -5.872255      2.371418
  H      -1.937342     -6.790958      0.914000
  C      -3.822113     -2.727304      1.435201
  C      -4.674874     -2.230643      0.446866
  C      -4.686179     -0.874644      0.116054
  C      -3.827077     -0.026121      0.804435
  F      -3.837185      1.299092      0.504178
  C      -2.972536     -0.471514      1.800597
  C      -2.963207     -1.836695      2.132049
  C      -2.170716     -2.376476      3.240930
  O      -2.556612     -3.435700      3.874626
  C      -0.907330     -1.818495      3.685180
  F      -0.482406     -2.402722      4.846218
  S       0.068109     -0.721273      2.957912
  C      -7.321625     -5.254940      3.319589
  C      -8.327019     -6.207568      3.521425
  C      -9.647756     -5.832606      3.739009
  C      -9.930483     -4.469989      3.765151
  F     -11.203808     -4.072652      4.000957
  C      -8.958349     -3.505941      3.582677
  C      -7.616015     -3.873587      3.341194
  C      -6.574406     -2.847957      3.260026
  O      -5.343095     -3.107869      3.584465
  C      -6.841714     -1.479496      2.890325
  F      -5.813150     -0.659212      3.254864
  S      -8.084356     -0.835419      2.022740
  C      -1.910807     -5.352734      5.851353
  C      -0.621708     -5.892593      6.152486
  C       0.197870     -5.356575      7.123091
  C      -0.252808     -4.261558      7.871008
  F       0.588796     -3.703625      8.779270
  C      -1.511116     -3.749918      7.701768
  C      -2.385728     -4.302779      6.732750
  C      -3.752585     -3.891398      6.671302
  O      -4.489526     -4.104054      5.637233
  C      -4.481222     -3.272786      7.790968
  F      -5.668345     -2.764460      7.353091
  S      -4.156210     -3.220625      9.389603
  H      -5.335116     -2.929034     -0.069283
  H      -5.353349     -0.476103     -0.648017
  H      -2.345324      0.242070      2.330157
  H      -8.068378     -7.266151      3.521139
  H     -10.434752     -6.568588      3.900059
  H      -9.233130     -2.455583      3.639906
  H      -0.227602     -6.717944      5.567067
  H       1.199693     -5.753703      7.290965
  H      -1.834911     -2.909902      8.310140
  N      -5.386858     -6.266486      4.341628
  H      -5.940624     -5.856340      5.108312
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598019240154
  N      -3.771063     -4.119168      1.693921
  C      -2.633052     -4.709637      0.973183
  C      -2.263621     -6.024148      1.637755
  N      -3.458639     -6.501214      2.374719
  C      -4.538969     -6.839156      1.410051
  C      -5.907606     -6.821844      2.065585
  N      -5.977226     -5.781528      3.135790
  Mo     -4.091981     -4.736183      3.682382
  N      -2.648653     -5.853828      4.815323
  C      -2.246342     -7.188472      4.358514
  C      -3.145028     -7.658406      3.241622
  H      -2.273250     -7.912372      5.189709
  H      -1.204016     -7.166512      3.995637
  H      -4.089859     -8.038574      3.639703
  H      -2.654128     -8.443775      2.642829
  H      -6.663032     -6.584741      1.307646
  H      -6.162047     -7.785984      2.526954
  H      -4.512388     -6.088027      0.618236
  H      -4.335730     -7.829981      0.970600
  H      -1.751195     -4.043920      0.973282
  H      -2.903276     -4.857648     -0.090559
  H      -1.462377     -5.872756      2.369200
  H      -1.938920     -6.789167      0.911786
  C      -3.821236     -2.725109      1.435875
  C      -4.670136     -2.227322      0.444726
  C      -4.676462     -0.871757      0.112088
  C      -3.817171     -0.024811      0.802151
  F      -3.823206      1.300205      0.500841
  C      -2.966079     -0.471641      1.800606
  C      -2.960245     -1.836754      2.132331
  C      -2.170323     -2.378046      3.242774
  O      -2.558396     -3.436801      3.876202
  C      -0.906134     -1.822653      3.687454
  F      -0.480320     -2.411562      4.845832
  S       0.070860     -0.726473      2.960652
  C      -7.323575     -5.257629      3.321395
  C      -8.328445     -6.211057      3.522397
  C      -9.649237     -5.836712      3.740639
  C      -9.932666     -4.474208      3.769154
  F     -11.206000     -4.077960      4.006541
  C      -8.961126     -3.509433      3.587172
  C      -7.619021     -3.876758      3.344138
  C      -6.578629     -2.850401      3.261972
  O      -5.346138     -3.109086      3.583085
  C      -6.850194     -1.482310      2.895138
  F      -5.827387     -0.657810      3.266328
  S      -8.098586     -0.841034      2.033821
  C      -1.912847     -5.353177      5.851050
  C      -0.623632     -5.892556      6.152512
  C       0.195763     -5.355749      7.122850
  C      -0.255237     -4.260358      7.870117
  F       0.586351     -3.701767      8.778034
  C      -1.513565     -3.748954      7.700502
  C      -2.387947     -4.302693      6.731755
  C      -3.754861     -3.891996      6.670040
  O      -4.491664     -4.106149      5.636255
  C      -4.483053     -3.271077      7.788866
  F      -5.660724     -2.744179      7.347426
  S      -4.150390     -3.203169      9.385309
  H      -5.330328     -2.924604     -0.072982
  H      -5.341136     -0.472079     -0.653561
  H      -2.338301      0.240631      2.331232
  H      -8.069470     -7.269564      3.520288
  H     -10.435944     -6.573247      3.900581
  H      -9.236228     -2.459204      3.645557
  H      -0.229285     -6.717971      5.567324
  H       1.197667     -5.752535      7.290994
  H      -1.837509     -2.908554      8.308284
  N      -5.386577     -6.271725      4.335352
  H      -5.936804     -5.858799      5.102869
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598064306258
  N      -3.773487     -4.118327      1.695649
  C      -2.632623     -4.706291      0.976323
  C      -2.263514     -6.022300      1.638898
  N      -3.459121     -6.499392      2.375117
  C      -4.538984     -6.836719      1.409136
  C      -5.908085     -6.818391      2.063458
  N      -5.977017     -5.782142      3.137675
  Mo     -4.093190     -4.736081      3.683981
  N      -2.649533     -5.854290      4.816477
  C      -2.246567     -7.188466      4.358431
  C      -3.143716     -7.657825      3.239766
  H      -2.273927     -7.913270      5.188825
  H      -1.203849     -7.165489      3.996789
  H      -4.088017     -8.040687      3.636151
  H      -2.650811     -8.440688      2.639246
  H      -6.662316     -6.576557      1.305674
  H      -6.165245     -7.783723      2.520670
  H      -4.511066     -6.085564      0.617264
  H      -4.335862     -7.827666      0.970018
  H      -1.751331     -4.039859      0.979768
  H      -2.900198     -4.852052     -0.088370
  H      -1.462003     -5.872966      2.370566
  H      -1.939396     -6.786675      0.911955
  C      -3.826496     -2.723931      1.439646
  C      -4.671492     -2.226600      0.444869
  C      -4.673683     -0.871803      0.109081
  C      -3.813966     -0.025312      0.799259
  F      -3.817584      1.299346      0.496338
  C      -2.964160     -0.472375      1.798708
  C      -2.960431     -1.837220      2.131666
  C      -2.170261     -2.379132      3.242349
  O      -2.559176     -3.436901      3.877168
  C      -0.904983     -1.825320      3.685794
  F      -0.478872     -2.415290      4.843547
  S       0.073612     -0.731529      2.957498
  C      -7.323535     -5.259253      3.325954
  C      -8.328381     -6.213195      3.525058
  C      -9.649612     -5.839119      3.741117
  C      -9.933497     -4.476685      3.770470
  F     -11.207372     -4.081207      4.005991
  C      -8.962134     -3.511364      3.590720
  C      -7.619598     -3.878202      3.349030
  C      -6.579700     -2.850739      3.265231
  O      -5.346450     -3.108569      3.583687
  C      -6.852163     -1.483813      2.894975
  F      -5.828193     -0.658574      3.260823
  S      -8.097658     -0.847212      2.026047
  C      -1.913879     -5.354294      5.852450
  C      -0.624589     -5.893766      6.153395
  C       0.195774     -5.356257      7.122470
  C      -0.254211     -4.259975      7.869064
  F       0.588507     -3.700606      8.775492
  C      -1.512489     -3.748342      7.700087
  C      -2.387962     -4.302730      6.732598
  C      -3.754567     -3.891136      6.671026
  O      -4.491837     -4.105755      5.637532
  C      -4.481739     -3.267392      7.789020
  F      -5.663630     -2.749374      7.348406
  S      -4.153152     -3.205479      9.386534
  H      -5.332375     -2.923456     -0.072544
  H      -5.336744     -0.472026     -0.657924
  H      -2.335348      0.239337      2.328717
  H      -8.069399     -7.271649      3.521615
  H     -10.436583     -6.575940      3.898516
  H      -9.237845     -2.461387      3.648720
  H      -0.230813     -6.719475      5.568285
  H       1.197745     -5.753098      7.290047
  H      -1.835455     -2.907029      8.307094
  N      -5.391717     -6.268934      4.340299
  H      -5.940014     -5.855454      5.108441
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598078775299
  N      -3.772380     -4.119444      1.694025
  C      -2.630871     -4.706393      0.974890
  C      -2.261834     -6.022468      1.637663
  N      -3.457569     -6.498673      2.374554
  C      -4.537023     -6.836547      1.407729
  C      -5.907531     -6.815335      2.059535
  N      -5.976126     -5.782156      3.136711
  Mo     -4.092126     -4.737159      3.682099
  N      -2.648613     -5.855330      4.816353
  C      -2.245384     -7.189358      4.358095
  C      -3.141474     -7.658130      3.238181
  H      -2.273626     -7.914513      5.188147
  H      -1.202317     -7.166191      3.997515
  H      -4.085733     -8.042567      3.633375
  H      -2.647421     -8.439364      2.636590
  H      -6.659514     -6.568444      1.301124
  H      -6.168977     -7.781282      2.512930
  H      -4.506675     -6.087255      0.614079
  H      -4.334254     -7.828731      0.971462
  H      -1.749906     -4.039577      0.979007
  H      -2.897873     -4.851983     -0.089936
  H      -1.459882     -5.873621      2.368949
  H      -1.938424     -6.787515      0.911174
  C      -3.827626     -2.724757      1.439382
  C      -4.675701     -2.227115      0.447404
  C      -4.681839     -0.871419      0.115314
  C      -3.822410     -0.024715      0.805707
  F      -3.829889      1.300731      0.506259
  C      -2.969281     -0.472283      1.802120
  C      -2.962222     -1.837881      2.131922
  C      -2.168865     -2.381312      3.239916
  O      -2.557204     -3.439067      3.875122
  C      -0.902056     -1.828683      3.680325
  F      -0.474801     -2.417084      4.838470
  S       0.072529     -0.730182      2.953600
  C      -7.322690     -5.259158      3.325983
  C      -8.327634     -6.212547      3.527303
  C      -9.648217     -5.837409      3.745225
  C      -9.931347     -4.474797      3.774758
  F     -11.204552     -4.078792      4.012900
  C      -8.959881     -3.510002      3.592886
  C      -7.618100     -3.877932      3.348436
  C      -6.577527     -2.851071      3.261511
  O      -5.344076     -3.108773      3.578506
  C      -6.848833     -1.485173      2.886470
  F      -5.826009     -0.658754      3.252828
  S      -8.093586     -0.851215      2.014512
  C      -1.914580     -5.355855      5.853558
  C      -0.626983     -5.897588      6.158276
  C       0.192058     -5.360774      7.128792
  C      -0.257610     -4.263093      7.873527
  F       0.584021     -3.704778      8.781658
  C      -1.514570     -3.749415      7.701405
  C      -2.388835     -4.302843      6.732202
  C      -3.754604     -3.889213      6.668188
  O      -4.491316     -4.105439      5.634586
  C      -4.481710     -3.261358      7.783905
  F      -5.659828     -2.737498      7.340049
  S      -4.153040     -3.193630      9.381117
  H      -5.336505     -2.924089     -0.069937
  H      -5.347345     -0.471201     -0.649350
  H      -2.340804      0.239479      2.332438
  H      -8.069212     -7.271120      3.524409
  H     -10.435397     -6.573672      3.904234
  H      -9.234871     -2.459942      3.651585
  H      -0.233453     -6.724742      5.575137
  H       1.192812     -5.759490      7.299192
  H      -1.837558     -2.907326      8.307345
  N      -5.388778     -6.272133      4.342065
  H      -5.932511     -5.856491      5.112347
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.597427096762
  N      -3.769448     -4.119171      1.689166
  C      -2.626635     -4.705141      0.971598
  C      -2.259294     -6.021960      1.633845
  N      -3.454954     -6.496385      2.372326
  C      -4.534589     -6.836354      1.405653
  C      -5.906615     -6.810874      2.055442
  N      -5.974811     -5.781025      3.135672
  Mo     -4.091323     -4.737535      3.676728
  N      -2.648631     -5.855374      4.814940
  C      -2.244829     -7.189304      4.357281
  C      -3.138386     -7.657141      3.234915
  H      -2.275553     -7.914726      5.187004
  H      -1.200850     -7.166323      3.999373
  H      -4.082908     -8.043939      3.627630
  H      -2.642167     -8.436063      2.632301
  H      -6.656234     -6.557685      1.296790
  H      -6.173415     -7.777419      2.504426
  H      -4.501602     -6.090955      0.608379
  H      -4.332483     -7.830908      0.974805
  H      -1.745609     -4.038485      0.978166
  H      -2.891752     -4.849300     -0.093828
  H      -1.456033     -5.875296      2.364128
  H      -1.938076     -6.787960      0.907480
  C      -3.824846     -2.723960      1.435885
  C      -4.675842     -2.224596      0.447387
  C      -4.684730     -0.867721      0.120112
  C      -3.824709     -0.022079      0.811152
  F      -3.834554      1.304275      0.515731
  C      -2.969188     -0.471422      1.804758
  C      -2.960673     -1.837871      2.130809
  C      -2.165692     -2.384015      3.236567
  O      -2.554952     -3.441496      3.871627
  C      -0.896847     -1.834266      3.674304
  F      -0.465722     -2.427698      4.828491
  S       0.077690     -0.736429      2.946422
  C      -7.321510     -5.259780      3.328783
  C      -8.324950     -6.213325      3.536584
  C      -9.644261     -5.837825      3.761116
  C      -9.927599     -4.475220      3.791237
  F     -11.199474     -4.079626      4.036979
  C      -8.957509     -3.510288      3.602842
  C      -7.617305     -3.878784      3.350549
  C      -6.577016     -2.852117      3.256036
  O      -5.342280     -3.108402      3.568459
  C      -6.850050     -1.487348      2.877890
  F      -5.829313     -0.658146      3.243659
  S      -8.097904     -0.857773      2.007139
  C      -1.917767     -5.356284      5.854178
  C      -0.632920     -5.901256      6.165735
  C       0.183603     -5.364681      7.138368
  C      -0.265873     -4.263982      7.878842
  F       0.573922     -3.706077      8.789000
  C      -1.520779     -3.747496      7.701051
  C      -2.393099     -4.300844      6.729876
  C      -3.757912     -3.885220      6.661434
  O      -4.493135     -4.104924      5.627416
  C      -4.486823     -3.252019      7.773034
  F      -5.666366     -2.735084      7.325000
  S      -4.168392     -3.190403      9.372457
  H      -5.336866     -2.920795     -0.070683
  H      -5.351972     -0.466011     -0.642255
  H      -2.340550      0.239448      2.336135
  H      -8.066213     -7.271821      3.534559
  H     -10.430506     -6.573960      3.925334
  H      -9.232191     -2.460277      3.663136
  H      -0.239508     -6.731024      5.586336
  H       1.182467     -5.765964      7.313796
  H      -1.843851     -2.903484      8.304232
  N      -5.385915     -6.278200      4.334389
  H      -5.921891     -5.858037      5.107727
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598122329526
  N      -3.770207     -4.116812      1.686011
  C      -2.627456     -4.702302      0.968174
  C      -2.259278     -6.018773      1.630040
  N      -3.454332     -6.493031      2.369430
  C      -4.534312     -6.833982      1.402923
  C      -5.907278     -6.806491      2.051421
  N      -5.974765     -5.780781      3.135526
  Mo     -4.092423     -4.736420      3.673601
  N      -2.648937     -5.853715      4.813238
  C      -2.243394     -7.186486      4.354219
  C      -3.135821     -7.654358      3.230890
  H      -2.273824     -7.912993      5.183028
  H      -1.199087     -7.161831      3.997155
  H      -4.079675     -8.043918      3.622437
  H      -2.637643     -8.431125      2.627130
  H      -6.655308     -6.548233      1.292862
  H      -6.177280     -7.773985      2.496360
  H      -4.499953     -6.090719      0.603754
  H      -4.332474     -7.829619      0.974543
  H      -1.746820     -4.035141      0.974413
  H      -2.892759     -4.846300     -0.097217
  H      -1.455434     -5.872468      2.359789
  H      -1.938992     -6.785024      0.903571
  C      -3.823186     -2.721407      1.432832
  C      -4.671579     -2.220542      0.442953
  C      -4.674487     -0.864218      0.113059
  C      -3.811599     -0.020787      0.803126
  F      -3.815499      1.304956      0.504787
  C      -2.958813     -0.471626      1.798461
  C      -2.956290     -1.837445      2.126887
  C      -2.163997     -2.384723      3.234018
  O      -2.555794     -3.440882      3.869761
  C      -0.894136     -1.837705      3.671697
  F      -0.462722     -2.434424      4.824171
  S       0.084780     -0.745696      2.940958
  C      -7.321752     -5.262281      3.333806
  C      -8.322578     -6.217633      3.545336
  C      -9.641420     -5.844058      3.775721
  C      -9.926771     -4.481876      3.807712
  F     -11.198250     -4.088524      4.059034
  C      -8.959038     -3.515300      3.615559
  C      -7.619489     -3.881955      3.357462
  C      -6.581258     -2.853725      3.258684
  O      -5.344615     -3.107671      3.565616
  C      -6.859954     -1.488566      2.886016
  F      -5.836409     -0.659048      3.242487
  S      -8.109904     -0.862728      2.015642
  C      -1.920948     -5.355269      5.854241
  C      -0.637155     -5.901173      6.169469
  C       0.176444     -5.366409      7.145490
  C      -0.274909     -4.266028      7.886157
  F       0.560874     -3.711567      8.802341
  C      -1.528830     -3.748087      7.703854
  C      -2.398551     -4.300026      6.729327
  C      -3.763059     -3.884266      6.658183
  O      -4.497055     -4.105302      5.623444
  C      -4.493983     -3.249217      7.767626
  F      -5.668280     -2.724544      7.314948
  S      -4.179392     -3.186388      9.367702
  H      -5.334316     -2.915177     -0.075014
  H      -5.338976     -0.461318     -0.651066
  H      -2.327278      0.237539      2.328761
  H      -8.062079     -7.275735      3.541996
  H     -10.425954     -6.581353      3.942910
  H      -9.235007     -2.465676      3.677697
  H      -0.242642     -6.730962      5.590782
  H       1.174156     -5.769233      7.324493
  H      -1.853620     -2.905095      8.307613
  N      -5.382703     -6.283354      4.330302
  H      -5.912496     -5.862624      5.107497
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598132240712
  N      -3.771219     -4.117303      1.685761
  C      -2.629049     -4.702962      0.966933
  C      -2.259690     -6.019067      1.628806
  N      -3.454406     -6.493710      2.368613
  C      -4.535197     -6.834437      1.402715
  C      -5.908546     -6.805288      2.050870
  N      -5.974669     -5.781897      3.137291
  Mo     -4.092863     -4.737399      3.673563
  N      -2.649457     -5.854891      4.813803
  C      -2.242025     -7.186329      4.353004
  C      -3.134109     -7.654860      3.229622
  H      -2.270941     -7.913966      5.180917
  H      -1.197728     -7.159555      3.995801
  H      -4.077070     -8.046403      3.620922
  H      -2.634587     -8.430423      2.625298
  H      -6.655620     -6.544213      1.292279
  H      -6.180280     -7.773096      2.493949
  H      -4.500147     -6.092160      0.602746
  H      -4.334105     -7.830494      0.974873
  H      -1.748737     -4.035358      0.971781
  H      -2.895318     -4.847373     -0.098196
  H      -1.455841     -5.872214      2.358468
  H      -1.939767     -6.785284      0.902140
  C      -3.823250     -2.721690      1.433482
  C      -4.670963     -2.219744      0.443621
  C      -4.671385     -0.863565      0.112982
  C      -3.807164     -0.021301      0.802690
  F      -3.808764      1.304302      0.503660
  C      -2.954760     -0.473196      1.797928
  C      -2.954138     -1.838951      2.126517
  C      -2.162771     -2.387017      3.233902
  O      -2.555784     -3.442567      3.869804
  C      -0.892725     -1.841168      3.672598
  F      -0.467667     -2.430685      4.831196
  S       0.086546     -0.747693      2.944553
  C      -7.321369     -5.262552      3.336829
  C      -8.322020     -6.217977      3.548405
  C      -9.641194     -5.844440      3.777151
  C      -9.926862     -4.482265      3.806819
  F     -11.198867     -4.088878      4.055486
  C      -8.959108     -3.515677      3.614789
  C      -7.619083     -3.882223      3.359303
  C      -6.581115     -2.853763      3.260648
  O      -5.344136     -3.107625      3.566092
  C      -6.860753     -1.488411      2.889189
  F      -5.839790     -0.657550      3.249443
  S      -8.115027     -0.861810      2.025604
  C      -1.922421     -5.356161      5.854771
  C      -0.637997     -5.900706      6.169898
  C       0.175689     -5.364116      7.144712
  C      -0.275926     -4.262858      7.883996
  F       0.560518     -3.705521      8.797750
  C      -1.530282     -3.746121      7.701739
  C      -2.400517     -4.300237      6.728815
  C      -3.765311     -3.885549      6.657785
  O      -4.499316     -4.107332      5.623010
  C      -4.496808     -3.249621      7.766509
  F      -5.668582     -2.720892      7.312026
  S      -4.183426     -3.185715      9.366759
  H      -5.335095     -2.913418     -0.073853
  H      -5.335120     -0.459849     -0.651372
  H      -2.321772      0.235084      2.327632
  H      -8.061214     -7.276030      3.545845
  H     -10.425862     -6.581626      3.944163
  H      -9.235521     -2.465993      3.674802
  H      -0.242918     -6.730372      5.591306
  H       1.173975     -5.765607      7.323349
  H      -1.854925     -2.902090      8.304070
  N      -5.382114     -6.286403      4.329837
  H      -5.909500     -5.867374      5.109631
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598141287380
  N      -3.771805     -4.118654      1.685434
  C      -2.629585     -4.703889      0.965926
  C      -2.259139     -6.020010      1.627575
  N      -3.453458     -6.495358      2.368017
  C      -4.535313     -6.835858      1.403050
  C      -5.909324     -6.803956      2.050558
  N      -5.973692     -5.782747      3.139221
  Mo     -4.092423     -4.739173      3.673621
  N      -2.649481     -5.856827      4.814955
  C      -2.239878     -7.186814      4.352332
  C      -3.131278     -7.656171      3.228719
  H      -2.267341     -7.915693      5.179254
  H      -1.195525     -7.157720      3.995270
  H      -4.073293     -8.049959      3.619616
  H      -2.630092     -8.430476      2.624001
  H      -6.654946     -6.539618      1.291665
  H      -6.183505     -7.771835      2.491857
  H      -4.499082     -6.095141      0.601780
  H      -4.335423     -7.832692      0.976337
  H      -1.749791     -4.035612      0.970132
  H      -2.896276     -4.848402     -0.099120
  H      -1.455209     -5.872697      2.357043
  H      -1.939940     -6.786027      0.900383
  C      -3.824748     -2.722669      1.435245
  C      -4.675259     -2.219652      0.448380
  C      -4.678317     -0.862723      0.120726
  C      -3.814092     -0.020712      0.810625
  F      -3.818291      1.305561      0.514551
  C      -2.958699     -0.473594      1.802915
  C      -2.955136     -1.840110      2.128308
  C      -2.162187     -2.389240      3.234045
  O      -2.554680     -3.445277      3.869312
  C      -0.891787     -1.843955      3.672877
  F      -0.465686     -2.436562      4.829531
  S       0.091732     -0.756612      2.941504
  C      -7.319849     -5.261122      3.339231
  C      -8.320690     -6.216008      3.551829
  C      -9.640239     -5.841888      3.777616
  C      -9.925704     -4.479604      3.802767
  F     -11.198199     -4.085349      4.047660
  C      -8.957509     -3.513576      3.610116
  C      -7.616894     -3.880490      3.358251
  C      -6.578099     -2.852627      3.260085
  O      -5.341499     -3.107554      3.565569
  C      -6.854689     -1.487565      2.884635
  F      -5.831626     -0.658308      3.242342
  S      -8.106851     -0.860004      2.018655
  C      -1.923739     -5.357682      5.856027
  C      -0.638999     -5.901102      6.171893
  C       0.174493     -5.362231      7.145448
  C      -0.277464     -4.259841      7.882615
  F       0.559935     -3.698593      8.792868
  C      -1.532183     -3.744606      7.700287
  C      -2.402458     -4.300856      6.728606
  C      -3.767420     -3.887332      6.657403
  O      -4.501338     -4.110034      5.622481
  C      -4.499046     -3.250243      7.765355
  F      -5.668634     -2.717595      7.309736
  S      -4.182927     -3.179656      9.364773
  H      -5.340098     -2.912982     -0.068660
  H      -5.344166     -0.458241     -0.641401
  H      -2.325799      0.234539      2.332827
  H      -8.059796     -7.274048      3.551854
  H     -10.425328     -6.578465      3.945320
  H      -9.234105     -2.463764      3.666720
  H      -0.243292     -6.731000      5.593981
  H       1.173278     -5.762268      7.324124
  H      -1.856906     -2.899310      8.300783
  N      -5.381134     -6.290175      4.328858
  H      -5.906047     -5.873181      5.111534
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598151475776
  N      -3.771416     -4.118564      1.682814
  C      -2.629100     -4.703930      0.963594
  C      -2.258382     -6.019566      1.625866
  N      -3.452561     -6.494888      2.366515
  C      -4.534349     -6.835462      1.401407
  C      -5.909472     -6.801014      2.046989
  N      -5.973004     -5.781871      3.137655
  Mo     -4.092350     -4.739012      3.671487
  N      -2.649871     -5.856409      4.814287
  C      -2.239336     -7.185930      4.351263
  C      -3.130098     -7.655639      3.227264
  H      -2.266560     -7.915242      5.177834
  H      -1.194884     -7.156014      3.994612
  H      -4.072043     -8.050198      3.617683
  H      -2.628117     -8.429518      2.622674
  H      -6.653360     -6.533523      1.287570
  H      -6.186477     -7.769013      2.486273
  H      -4.496289     -6.096199      0.598870
  H      -4.335267     -7.833176      0.976400
  H      -1.749497     -4.035424      0.967467
  H      -2.895730     -4.849129     -0.101378
  H      -1.454588     -5.871674      2.355317
  H      -1.939204     -6.785866      0.898983
  C      -3.823477     -2.722533      1.432650
  C      -4.674139     -2.218928      0.446215
  C      -4.676425     -0.861995      0.118474
  C      -3.811075     -0.020589      0.807672
  F      -3.814102      1.305606      0.511198
  C      -2.955966     -0.473955      1.800006
  C      -2.953949     -1.840270      2.126083
  C      -2.161518     -2.389571      3.232002
  O      -2.554404     -3.445492      3.867235
  C      -0.890815     -1.844627      3.670434
  F      -0.463885     -2.437841      4.826445
  S       0.092758     -0.758164      2.937935
  C      -7.318949     -5.260773      3.340565
  C      -8.318353     -6.216328      3.556802
  C      -9.637541     -5.843131      3.786146
  C      -9.923786     -4.481021      3.811286
  F     -11.195776     -4.087444      4.059934
  C      -8.956816     -3.514410      3.615394
  C      -7.616654     -3.880308      3.359415
  C      -6.578270     -2.852188      3.259417
  O      -5.341167     -3.106848      3.563114
  C      -6.855465     -1.486550      2.886158
  F      -5.833595     -0.657281      3.247181
  S      -8.108610     -0.856978      2.023032
  C      -1.925580     -5.357134      5.856154
  C      -0.641881     -5.901518      6.174960
  C       0.169921     -5.362836      7.149996
  C      -0.282860     -4.260136      7.886050
  F       0.553218     -3.699174      8.797615
  C      -1.537033     -3.744648      7.701697
  C      -2.405534     -4.300249      6.728083
  C      -3.770245     -3.886768      6.655205
  O      -4.503507     -4.110408      5.619902
  C      -4.502389     -3.249153      7.762310
  F      -5.675273     -2.723297      7.307209
  S      -4.187588     -3.179859      9.362011
  H      -5.339419     -2.911886     -0.070752
  H      -5.342140     -0.457126     -0.643561
  H      -2.322087      0.233769      2.329383
  H      -8.056423     -7.274101      3.557194
  H     -10.421572     -6.580124      3.956937
  H      -9.233962     -2.464818      3.672782
  H      -0.245797     -6.732131      5.598401
  H       1.168013     -5.763542      7.330963
  H      -1.862786     -2.899451      8.301839
  N      -5.378433     -6.293153      4.326116
  H      -5.900676     -5.877008      5.111103
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598155052652
  N      -3.771055     -4.119167      1.678865
  C      -2.627010     -4.703780      0.961733
  C      -2.257153     -6.019760      1.623722
  N      -3.451180     -6.495056      2.364555
  C      -4.532969     -6.835296      1.399189
  C      -5.910003     -6.795596      2.041422
  N      -5.971847     -5.780582      3.136095
  Mo     -4.092390     -4.739748      3.668584
  N      -2.650967     -5.856898      4.813572
  C      -2.239461     -7.186035      4.350380
  C      -3.128658     -7.655918      3.225140
  H      -2.267266     -7.915893      5.176483
  H      -1.194595     -7.155374      3.995118
  H      -4.070739     -8.051683      3.614194
  H      -2.625171     -8.429049      2.620874
  H      -6.650679     -6.521691      1.281247
  H      -6.192715     -7.763787      2.476650
  H      -4.491271     -6.098654      0.594399
  H      -4.335966     -7.834734      0.977329
  H      -1.747602     -4.035078      0.967760
  H      -2.891618     -4.848461     -0.103790
  H      -1.453193     -5.872532      2.353053
  H      -1.938708     -6.785983      0.896456
  C      -3.821878     -2.722888      1.429325
  C      -4.673190     -2.218000      0.444104
  C      -4.675141     -0.860791      0.117353
  C      -3.808433     -0.020356      0.806007
  F      -3.810497      1.305960      0.510058
  C      -2.953296     -0.474838      1.797828
  C      -2.952688     -1.841150      2.123669
  C      -2.160730     -2.391024      3.229466
  O      -2.553895     -3.447066      3.864240
  C      -0.889599     -1.846418      3.667254
  F      -0.465468     -2.433647      4.827293
  S       0.089668     -0.754364      2.937519
  C      -7.317252     -5.260090      3.343878
  C      -8.314814     -6.216256      3.565752
  C      -9.633512     -5.843983      3.799454
  C      -9.920790     -4.482043      3.822825
  F     -11.192182     -4.088974      4.075370
  C      -8.955406     -3.514912      3.621761
  C      -7.615717     -3.879805      3.361649
  C      -6.577887     -2.851634      3.258735
  O      -5.340021     -3.106229      3.559539
  C      -6.856032     -1.485268      2.888634
  F      -5.829177     -0.658556      3.241556
  S      -8.108425     -0.854237      2.025578
  C      -1.928365     -5.357185      5.856188
  C      -0.646133     -5.903066      6.178961
  C       0.164114     -5.363619      7.154827
  C      -0.288775     -4.258933      7.887733
  F       0.546406     -3.697420      8.799744
  C      -1.542226     -3.742968      7.700869
  C      -2.409551     -4.299438      6.726646
  C      -3.774359     -3.886859      6.652080
  O      -4.506846     -4.112522      5.616477
  C      -4.508100     -3.249904      7.758298
  F      -5.684526     -2.731853      7.303384
  S      -4.194101     -3.179044      9.358118
  H      -5.338834     -2.910347     -0.073212
  H      -5.341228     -0.455073     -0.643899
  H      -2.318507      0.232213      2.327142
  H      -8.051584     -7.273695      3.567419
  H     -10.416194     -6.581297      3.974941
  H      -9.233283     -2.465459      3.678516
  H      -0.250316     -6.735658      5.605166
  H       1.161146     -5.765509      7.339061
  H      -1.868584     -2.896790      8.299273
  N      -5.375951     -6.298334      4.319758
  H      -5.893592     -5.883550      5.108470
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598165079718
  N      -3.771383     -4.119736      1.678507
  C      -2.626990     -4.704102      0.961659
  C      -2.256795     -6.019879      1.623916
  N      -3.450734     -6.495569      2.364644
  C      -4.532458     -6.835583      1.399007
  C      -5.910559     -6.793036      2.039248
  N      -5.971370     -5.780605      3.136405
  Mo     -4.092552     -4.740496      3.668702
  N      -2.651616     -5.857558      4.814440
  C      -2.238842     -7.186054      4.350542
  C      -3.127445     -7.656417      3.224933
  H      -2.265910     -7.916434      5.176221
  H      -1.193933     -7.154038      3.995454
  H      -4.069266     -8.053079      3.613600
  H      -2.623105     -8.428939      2.620583
  H      -6.649362     -6.515284      1.278633
  H      -6.196619     -7.761368      2.471922
  H      -4.488863     -6.100243      0.593138
  H      -4.336547     -7.835853      0.978645
  H      -1.747798     -4.035144      0.967777
  H      -2.891337     -4.849165     -0.103878
  H      -1.453080     -5.872102      2.353416
  H      -1.937971     -6.786057      0.896769
  C      -3.822087     -2.723385      1.429505
  C      -4.673317     -2.218282      0.444284
  C      -4.675254     -0.861067      0.117635
  C      -3.808732     -0.020704      0.806602
  F      -3.810876      1.305694      0.511032
  C      -2.953559     -0.475410      1.798290
  C      -2.952546     -1.841846      2.123659
  C      -2.160582     -2.392020      3.229460
  O      -2.553903     -3.448110      3.864051
  C      -0.889068     -1.848263      3.667344
  F      -0.462976     -2.440224      4.824194
  S       0.093454     -0.760890      2.935053
  C      -7.316520     -5.259650      3.345239
  C      -8.314113     -6.215667      3.567578
  C      -9.632996     -5.843304      3.800274
  C      -9.920418     -4.481327      3.821460
  F     -11.192110     -4.087978      4.072045
  C      -8.954961     -3.514370      3.620049
  C      -7.614914     -3.879347      3.362060
  C      -6.577249     -2.851223      3.259619
  O      -5.339236     -3.106016      3.559640
  C      -6.856333     -1.484561      2.891593
  F      -5.830841     -0.657080      3.246960
  S      -8.112409     -0.852153      2.035028
  C      -1.929344     -5.357306      5.856886
  C      -0.646964     -5.902764      6.179966
  C       0.163539     -5.361765      7.154755
  C      -0.288968     -4.255663      7.885794
  F       0.546852     -3.692420      8.796199
  C      -1.542650     -3.740216      7.698924
  C      -2.410705     -4.298872      6.726533
  C      -3.776067     -3.887586      6.652254
  O      -4.508377     -4.114203      5.616656
  C      -4.510853     -3.251624      7.758334
  F      -5.687965     -2.735345      7.303097
  S      -4.197003     -3.178415      9.358148
  H      -5.338930     -2.910567     -0.073165
  H      -5.341439     -0.455219     -0.643466
  H      -2.318971      0.231644      2.327774
  H      -8.050708     -7.273074      3.570089
  H     -10.415738     -6.580475      3.976030
  H      -9.233048     -2.464796      3.674807
  H      -0.251374     -6.736203      5.607230
  H       1.160614     -5.763412      7.339388
  H      -1.868763     -2.892954      8.295829
  N      -5.374441     -6.300719      4.319098
  H      -5.890584     -5.887758      5.109736
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598170186111
  N      -3.772023     -4.120232      1.677906
  C      -2.627235     -4.704246      0.961315
  C      -2.256594     -6.019909      1.623677
  N      -3.450334     -6.496273      2.364342
  C      -4.532178     -6.836487      1.398781
  C      -5.911166     -6.790527      2.037398
  N      -5.970711     -5.780181      3.136533
  Mo     -4.092679     -4.741115      3.668585
  N      -2.652237     -5.858136      4.814881
  C      -2.238070     -7.185994      4.350329
  C      -3.125961     -7.656977      3.224330
  H      -2.264301     -7.916835      5.175626
  H      -1.193130     -7.152494      3.995389
  H      -4.067470     -8.054585      3.612627
  H      -2.620671     -8.428853      2.619928
  H      -6.648240     -6.508976      1.276477
  H      -6.200831     -7.758762      2.467878
  H      -4.486864     -6.102952      0.591399
  H      -4.337601     -7.837855      0.980464
  H      -1.748210     -4.035085      0.967492
  H      -2.891366     -4.849562     -0.104250
  H      -1.453090     -5.871567      2.353337
  H      -1.937028     -6.785870      0.896604
  C      -3.822994     -2.723774      1.429540
  C      -4.674085     -2.218595      0.444189
  C      -4.676007     -0.861409      0.117503
  C      -3.809646     -0.021039      0.806709
  F      -3.811902      1.305414      0.511411
  C      -2.954314     -0.475892      1.798181
  C      -2.952829     -1.842439      2.123138
  C      -2.160599     -2.392853      3.228824
  O      -2.553978     -3.448943      3.863406
  C      -0.888814     -1.849635      3.666627
  F      -0.462380     -2.442990      4.822579
  S       0.094544     -0.763316      2.933886
  C      -7.315504     -5.258826      3.346639
  C      -8.312989     -6.214801      3.569575
  C      -9.631905     -5.842550      3.802157
  C      -9.919398     -4.480575      3.822539
  F     -11.191109     -4.087130      4.072850
  C      -8.954049     -3.513637      3.620645
  C      -7.613891     -3.878420      3.362753
  C      -6.576093     -2.850276      3.260292
  O      -5.337931     -3.105441      3.559412
  C      -6.854486     -1.483750      2.891171
  F      -5.830031     -0.655991      3.249160
  S      -8.110066     -0.850537      2.034508
  C      -1.930315     -5.357498      5.857342
  C      -0.647561     -5.902114      6.180467
  C       0.162614     -5.360284      7.155108
  C      -0.290577     -4.254265      7.885960
  F       0.544924     -3.690445      8.796390
  C      -1.544605     -3.739543      7.698950
  C      -2.412208     -4.299010      6.726637
  C      -3.777989     -3.889055      6.652569
  O      -4.510030     -4.115945      5.616843
  C      -4.512841     -3.253695      7.758876
  F      -5.691216     -2.739431      7.304514
  S      -4.196059     -3.175856      9.357941
  H      -5.339692     -2.910889     -0.073272
  H      -5.342319     -0.455522     -0.643474
  H      -2.319923      0.231195      2.327803
  H      -8.049347     -7.272172      3.572401
  H     -10.414532     -6.579736      3.978344
  H      -9.232265     -2.464102      3.674856
  H      -0.251615     -6.735605      5.608040
  H       1.159837     -5.761441      7.340051
  H      -1.871534     -2.892484      8.295744
  N      -5.373360     -6.302425      4.317265
  H      -5.888910     -5.892436      5.109740
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598177184236
  N      -3.772494     -4.121543      1.675824
  C      -2.625976     -4.704589      0.961184
  C      -2.255509     -6.020304      1.623680
  N      -3.449262     -6.497435      2.363772
  C      -4.530623     -6.837857      1.397460
  C      -5.912041     -6.783988      2.031355
  N      -5.969428     -5.778728      3.135264
  Mo     -4.092940     -4.742375      3.667628
  N      -2.653752     -5.859154      4.815473
  C      -2.237875     -7.186473      4.350674
  C      -3.124001     -7.658143      3.223391
  H      -2.263904     -7.917722      5.175603
  H      -1.192632     -7.151347      3.996746
  H      -4.065484     -8.057035      3.610384
  H      -2.616974     -8.428998      2.619171
  H      -6.644562     -6.493366      1.269428
  H      -6.210452     -7.752078      2.456137
  H      -4.480422     -6.108497      0.586615
  H      -4.338901     -7.841833      0.984271
  H      -1.747158     -4.035193      0.969047
  H      -2.888305     -4.849841     -0.104832
  H      -1.452434     -5.871665      2.353799
  H      -1.934691     -6.785951      0.896803
  C      -3.823311     -2.724856      1.428197
  C      -4.674500     -2.219332      0.443050
  C      -4.676737     -0.862044      0.116861
  C      -3.810437     -0.021791      0.806373
  F      -3.812938      1.304805      0.511776
  C      -2.954939     -0.477024      1.797503
  C      -2.953058     -1.843711      2.121817
  C      -2.160539     -2.394570      3.227293
  O      -2.554081     -3.450699      3.861696
  C      -0.888249     -1.852174      3.664632
  F      -0.460953     -2.447304      4.819257
  S       0.094563     -0.765102      2.932276
  C      -7.313612     -5.257408      3.349034
  C      -8.310654     -6.213281      3.574307
  C      -9.629232     -5.841080      3.808771
  C      -9.916824     -4.479079      3.828274
  F     -11.188188     -4.085459      4.079960
  C      -8.951879     -3.512213      3.624271
  C      -7.611969     -3.876951      3.364945
  C      -6.574202     -2.848950      3.261176
  O      -5.335487     -3.104485      3.557843
  C      -6.853000     -1.482398      2.892703
  F      -5.827526     -0.654884      3.249083
  S      -8.109547     -0.848368      2.038242
  C      -1.932573     -5.357652      5.858029
  C      -0.649562     -5.901259      6.182057
  C       0.160049     -5.357607      7.156187
  C      -0.293876     -4.250773      7.885447
  F       0.541413     -3.685186      8.795108
  C      -1.548324     -3.737073      7.697793
  C      -2.415484     -4.298745      6.726375
  C      -3.782189     -3.891272      6.652345
  O      -4.513437     -4.119333      5.616370
  C      -4.518416     -3.258106      7.758920
  F      -5.699708     -2.749602      7.305488
  S      -4.199185     -3.174053      9.357299
  H      -5.339939     -2.911604     -0.074666
  H      -5.343335     -0.455987     -0.643778
  H      -2.320857      0.230031      2.327529
  H      -8.046696     -7.270598      3.577346
  H     -10.411431     -6.578270      3.986779
  H      -9.230079     -2.462636      3.678005
  H      -0.253167     -6.735366      5.610865
  H       1.157411     -5.758029      7.342018
  H      -1.876212     -2.889532      8.293340
  N      -5.370734     -6.306521      4.312231
  H      -5.884517     -5.901986      5.108529
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598180987701
  N      -3.772719     -4.123201      1.672741
  C      -2.623887     -4.705050      0.960846
  C      -2.253815     -6.020785      1.623612
  N      -3.447834     -6.498486      2.362841
  C      -4.528286     -6.839599      1.395317
  C      -5.912950     -6.775006      2.022716
  N      -5.967872     -5.776529      3.132828
  Mo     -4.093233     -4.743576      3.665861
  N      -2.655411     -5.859858      4.815672
  C      -2.237951     -7.186891      4.351189
  C      -3.121788     -7.659283      3.222202
  H      -2.264460     -7.918242      5.175989
  H      -1.192237     -7.150556      3.998784
  H      -4.063355     -8.059762      3.607326
  H      -2.612546     -8.428750      2.618128
  H      -6.639023     -6.472097      1.259376
  H      -6.223275     -7.742840      2.439436
  H      -4.471223     -6.116475      0.579377
  H      -4.340061     -7.847258      0.989816
  H      -1.745307     -4.035369      0.970952
  H      -2.883711     -4.850046     -0.105818
  H      -1.451270     -5.872061      2.354345
  H      -1.931537     -6.786254      0.897166
  C      -3.823114     -2.726242      1.425583
  C      -4.674552     -2.220401      0.440813
  C      -4.676992     -0.863002      0.115063
  C      -3.810546     -0.022923      0.804642
  F      -3.813160      1.303778      0.510523
  C      -2.954872     -0.478475      1.795478
  C      -2.952913     -1.845218      2.119402
  C      -2.160242     -2.396480      3.224795
  O      -2.554271     -3.452416      3.859216
  C      -0.887311     -1.855200      3.661472
  F      -0.459619     -2.451301      4.815423
  S       0.094517     -0.766342      2.930369
  C      -7.311438     -5.255791      3.351601
  C      -8.307791     -6.211656      3.579733
  C      -9.625531     -5.839380      3.818573
  C      -9.912986     -4.477337      3.839414
  F     -11.183470     -4.083745      4.095383
  C      -8.948634     -3.510456      3.632680
  C      -7.609650     -3.875350      3.368927
  C      -6.571990     -2.847515      3.262263
  O      -5.332348     -3.103085      3.555115
  C      -6.851916     -1.481111      2.894350
  F      -5.825036     -0.653564      3.247176
  S      -8.110080     -0.847557      2.042095
  C      -1.935426     -5.357342      5.858538
  C      -0.652139     -5.899520      6.183892
  C       0.156208     -5.354277      7.158189
  C      -0.299302     -4.247307      7.886317
  F       0.534880     -3.680176      8.796102
  C      -1.554244     -3.735016      7.697531
  C      -2.420120     -4.298523      6.726097
  C      -3.787796     -3.893727      6.651563
  O      -4.517772     -4.122984      5.615090
  C      -4.525883     -3.263092      7.758314
  F      -5.710334     -2.761203      7.305547
  S      -4.205476     -3.174184      9.356278
  H      -5.339994     -2.912636     -0.076950
  H      -5.343731     -0.456814     -0.645382
  H      -2.320885      0.228486      2.325747
  H      -8.043751     -7.268970      3.581752
  H     -10.407134     -6.576640      3.998873
  H      -9.226419     -2.460847      3.687932
  H      -0.254498     -6.733635      5.613584
  H       1.153881     -5.753478      7.344994
  H      -1.883751     -2.887500      8.292203
  N      -5.367272     -6.311362      4.304909
  H      -5.879315     -5.914150      5.105920
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598182873484
  N      -3.772475     -4.124361      1.670578
  C      -2.622230     -4.705559      0.960423
  C      -2.252484     -6.021238      1.623467
  N      -3.446887     -6.498970      2.362097
  C      -4.526542     -6.840946      1.393628
  C      -5.913613     -6.768473      2.016093
  N      -5.967034     -5.774927      3.130531
  Mo     -4.093458     -4.744185      3.664365
  N      -2.656370     -5.860052      4.815502
  C      -2.238088     -7.187032      4.351518
  C      -3.120394     -7.659880      3.221407
  H      -2.265319     -7.918219      5.176433
  H      -1.192007     -7.150402      4.000264
  H      -4.061971     -8.061640      3.605131
  H      -2.609557     -8.428193      2.617232
  H      -6.634573     -6.456495      1.251543
  H      -6.232736     -7.736128      2.426538
  H      -4.464234     -6.122921      0.573597
  H      -4.340501     -7.851417      0.994330
  H      -1.743831     -4.035649      0.971850
  H      -2.880447     -4.850313     -0.106667
  H      -1.450283     -5.872603      2.354605
  H      -1.929580     -6.786832      0.897422
  C      -3.822459     -2.727247      1.423486
  C      -4.674118     -2.221223      0.439065
  C      -4.676435     -0.863752      0.113447
  C      -3.809616     -0.023895      0.802759
  F      -3.811983      1.302811      0.508577
  C      -2.953848     -0.479603      1.793482
  C      -2.952319     -1.846269      2.117534
  C      -2.159904     -2.397623      3.223142
  O      -2.554505     -3.453269      3.857719
  C      -0.886830     -1.856840      3.659742
  F      -0.459165     -2.453261      4.813616
  S       0.094724     -0.766983      2.929673
  C      -7.310283     -5.254849      3.352944
  C      -8.306094     -6.210854      3.582633
  C      -9.622969     -5.838392      3.825858
  C      -9.910060     -4.476310      3.849668
  F     -11.179618     -4.082944      4.110398
  C      -8.946111     -3.509327      3.641296
  C      -7.608211     -3.874484      3.372708
  C      -6.570666     -2.846771      3.263232
  O      -5.330241     -3.102084      3.552925
  C      -6.851770     -1.480661      2.895228
  F      -5.824180     -0.652667      3.244834
  S      -8.111669     -0.848719      2.044380
  C      -1.937441     -5.356858      5.858696
  C      -0.653823     -5.897663      6.184831
  C       0.153395     -5.351609      7.159584
  C      -0.303663     -4.245153      7.887484
  F       0.529336     -3.677036      8.797677
  C      -1.559034     -3.734170      7.697930
  C      -2.423735     -4.298546      6.726002
  C      -3.791905     -3.895222      6.650724
  O      -4.520813     -4.125000      5.613712
  C      -4.531466     -3.265971      7.757323
  F      -5.716697     -2.766246      7.304035
  S      -4.212340     -3.176754      9.355515
  H      -5.339796     -2.913363     -0.078516
  H      -5.343089     -0.457466     -0.647021
  H      -2.319498      0.227185      2.323577
  H      -8.042319     -7.268230      3.582745
  H     -10.404216     -6.575720      4.007442
  H      -9.223315     -2.459720      3.699266
  H      -0.254765     -6.731137      5.614550
  H       1.151505     -5.749545      7.346723
  H      -1.889774     -2.886979      8.292368
  N      -5.365099     -6.314450      4.299509
  H      -5.876476     -5.922332      5.103444
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598184425216
  N      -3.771777     -4.125751      1.668321
  C      -2.620336     -4.706425      0.959650
  C      -2.250939     -6.022003      1.623034
  N      -3.445805     -6.499436      2.361276
  C      -4.524637     -6.842611      1.391926
  C      -5.914386     -6.761187      2.008768
  N      -5.966218     -5.773256      3.127911
  Mo     -4.093480     -4.744685      3.662607
  N      -2.656896     -5.860028      4.815074
  C      -2.237865     -7.186984      4.351747
  C      -3.118734     -7.660413      3.220652
  H      -2.265971     -7.917841      5.176934
  H      -1.191402     -7.150393      4.001675
  H      -4.060184     -8.063766      3.602940
  H      -2.606181     -8.427362      2.616197
  H      -6.629180     -6.438888      1.242696
  H      -6.243435     -7.728640      2.411796
  H      -4.456342     -6.130731      0.567037
  H      -4.340869     -7.856280      0.999905
  H      -1.742196     -4.036183      0.972157
  H      -2.877140     -4.850929     -0.107818
  H      -1.448985     -5.873533      2.354457
  H      -1.928038     -6.787962      0.897383
  C      -3.821580     -2.728544      1.421118
  C      -4.673701     -2.222579      0.437165
  C      -4.676120     -0.865049      0.111539
  C      -3.808987     -0.025241      0.800361
  F      -3.811319      1.301446      0.505919
  C      -2.952930     -0.480836      1.790959
  C      -2.951584     -1.847383      2.115306
  C      -2.159557     -2.398472      3.221392
  O      -2.554622     -3.453826      3.856235
  C      -0.886592     -1.857844      3.658192
  F      -0.459411     -2.453989      4.812545
  S       0.095406     -0.767809      2.928903
  C      -7.309154     -5.253761      3.354177
  C      -8.304465     -6.209947      3.585081
  C      -9.620272     -5.837077      3.833504
  C      -9.906677     -4.474928      3.861528
  F     -11.175080     -4.081804      4.128040
  C      -8.943041     -3.507870      3.651674
  C      -7.606527     -3.873496      3.377290
  C      -6.569113     -2.846003      3.264416
  O      -5.327816     -3.100978      3.550475
  C      -6.851698     -1.480321      2.896034
  F      -5.823647     -0.651529      3.241795
  S      -8.114361     -0.850849      2.047409
  C      -1.939291     -5.356121      5.858727
  C      -0.655267     -5.895289      6.185672
  C       0.150425     -5.348796      7.161422
  C      -0.308744     -4.243517      7.889719
  F       0.522446     -3.674850      8.801101
  C      -1.564597     -3.734115      7.699254
  C      -2.427626     -4.298776      6.726044
  C      -3.796078     -3.896627      6.649575
  O      -4.523749     -4.126611      5.611792
  C      -4.537129     -3.268317      7.755744
  F      -5.722121     -2.768875      7.301318
  S      -4.220587     -3.181297      9.354490
  H      -5.339631     -2.914749     -0.080044
  H      -5.342813     -0.458810     -0.648922
  H      -2.318160      0.225903      2.320624
  H      -8.041305     -7.267450      3.582471
  H     -10.401315     -6.574376      4.016124
  H      -9.219425     -2.458262      3.713268
  H      -0.254352     -6.727667      5.615047
  H       1.149026     -5.745319      7.348917
  H      -1.896883     -2.887746      8.294027
  N      -5.362952     -6.317549      4.293747
  H      -5.873998     -5.930441      5.100336
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598185543266
  N      -3.770966     -4.126807      1.667019
  C      -2.619014     -4.707263      0.959003
  C      -2.249918     -6.022798      1.622575
  N      -3.445120     -6.499863      2.360707
  C      -4.523403     -6.843950      1.390838
  C      -5.915148     -6.755732      2.003353
  N      -5.965795     -5.772133      3.125937
  Mo     -4.093482     -4.745093      3.661423
  N      -2.657202     -5.860124      4.814770
  C      -2.237512     -7.186921      4.351773
  C      -3.117523     -7.660831      3.220145
  H      -2.266073     -7.917599      5.177125
  H      -1.190809     -7.150330      4.002440
  H      -4.058782     -8.065443      3.601497
  H      -2.603783     -8.426789      2.615423
  H      -6.624963     -6.425543      1.236014
  H      -6.251712     -7.723021      2.400557
  H      -4.450637     -6.136780      0.562289
  H      -4.341352     -7.859958      1.004196
  H      -1.741084     -4.036753      0.972062
  H      -2.875122     -4.851605     -0.108658
  H      -1.448081     -5.874468      2.354127
  H      -1.927523     -6.789096      0.897080
  C      -3.820810     -2.729598      1.419683
  C      -4.673076     -2.223818      0.435821
  C      -4.675484     -0.866308      0.109913
  C      -3.808194     -0.026445      0.798346
  F      -3.810352      1.300173      0.503459
  C      -2.952119     -0.481814      1.789086
  C      -2.950977     -1.848219      2.113913
  C      -2.159537     -2.398828      3.220684
  O      -2.554762     -3.454082      3.855665
  C      -0.887076     -1.857733      3.658194
  F      -0.460621     -2.453315      4.813230
  S       0.095647     -0.768137      2.929227
  C      -7.308469     -5.252924      3.354993
  C      -8.303341     -6.209370      3.586635
  C      -9.618381     -5.836322      3.838946
  C      -9.904274     -4.474149      3.870353
  F     -11.171803     -4.081278      4.141309
  C      -8.940933     -3.506955      3.659519
  C      -7.605422     -3.872733      3.380674
  C      -6.568087     -2.845391      3.265504
  O      -5.326207     -3.100282      3.548965
  C      -6.851463     -1.479974      2.896729
  F      -5.823372     -0.650673      3.240466
  S      -8.115757     -0.852079      2.049243
  C      -1.940598     -5.355703      5.858779
  C      -0.656151     -5.893528      6.186071
  C       0.148528     -5.346602      7.162408
  C      -0.312166     -4.242163      7.890972
  F       0.517880     -3.672856      8.802910
  C      -1.568455     -3.734082      7.700056
  C      -2.430464     -4.299143      6.726167
  C      -3.799067     -3.897769      6.648764
  O      -4.525797     -4.127707      5.610290
  C      -4.541388     -3.270047      7.754440
  F      -5.725010     -2.768610      7.298524
  S      -4.227713     -3.186153      9.353840
  H      -5.339063     -2.916082     -0.081191
  H      -5.342132     -0.460186     -0.650654
  H      -2.317073      0.224972      2.318367
  H      -8.040612     -7.266953      3.581838
  H     -10.399281     -6.573613      4.022238
  H      -9.216809     -2.457402      3.723989
  H      -0.253910     -6.725066      5.615121
  H       1.147540     -5.742026      7.350031
  H      -1.901684     -2.888211      8.295006
  N      -5.361832     -6.319910      4.289810
  H      -5.872838     -5.935637      5.097803
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598185580014
  N      -3.769913     -4.128113      1.665788
  C      -2.617772     -4.708387      0.958012
  C      -2.248894     -6.023870      1.621747
  N      -3.444257     -6.500542      2.360121
  C      -4.522167     -6.845585      1.390008
  C      -5.915985     -6.749589      1.997867
  N      -5.965066     -5.771018      3.124359
  Mo     -4.093103     -4.745624      3.660235
  N      -2.657054     -5.860292      4.814434
  C      -2.236515     -7.186791      4.351595
  C      -3.115852     -7.661361      3.219650
  H      -2.265142     -7.917388      5.177048
  H      -1.189644     -7.149965      4.002781
  H      -4.056825     -8.067248      3.600276
  H      -2.601006     -8.426426      2.614712
  H      -6.620098     -6.410349      1.229224
  H      -6.261084     -7.716595      2.388407
  H      -4.444662     -6.143620      0.557458
  H      -4.342352     -7.864125      1.009114
  H      -1.740083     -4.037580      0.971367
  H      -2.873553     -4.852691     -0.109739
  H      -1.447042     -5.875573      2.353257
  H      -1.927313     -6.790519      0.896295
  C      -3.820271     -2.730955      1.418259
  C      -4.672893     -2.225680      0.434473
  C      -4.675928     -0.868204      0.108300
  C      -3.808845     -0.027912      0.796396
  F      -3.811415      1.298653      0.501176
  C      -2.952539     -0.482746      1.787213
  C      -2.950881     -1.849051      2.112432
  C      -2.159744     -2.398863      3.219872
  O      -2.554563     -3.454225      3.855000
  C      -0.887946     -1.856758      3.658011
  F      -0.462162     -2.451263      4.813938
  S       0.095281     -0.767768      2.928857
  C      -7.307340     -5.251742      3.356311
  C      -8.301884     -6.208281      3.589011
  C      -9.616241     -5.834925      3.844580
  C      -9.901611     -4.472687      3.878142
  F     -11.168384     -4.079791      4.152554
  C      -8.938490     -3.505532      3.666036
  C      -7.603791     -3.871580      3.383823
  C      -6.566536     -2.844510      3.266451
  O      -5.324127     -3.099513      3.547357
  C      -6.850702     -1.479375      2.897389
  F      -5.822372     -0.649585      3.238605
  S      -8.117346     -0.852833      2.052299
  C      -1.941536     -5.355386      5.858912
  C      -0.656738     -5.892006      6.186737
  C       0.146644     -5.344921      7.164078
  C      -0.315847     -4.241611      7.893226
  F       0.512707     -3.672241      8.806450
  C      -1.572515     -3.734762      7.701649
  C      -2.433088     -4.299756      6.726441
  C      -3.801728     -3.899093      6.647907
  O      -4.527478     -4.128841      5.608641
  C      -4.545093     -3.271703      7.753006
  F      -5.727588     -2.768592      7.295946
  S      -4.233644     -3.190963      9.352924
  H      -5.338638     -2.918308     -0.082378
  H      -5.342848     -0.462441     -0.652223
  H      -2.317640      0.224392      2.316192
  H      -8.039586     -7.265945      3.582657
  H     -10.397101     -6.572040      4.028763
  H      -9.213942     -2.455971      3.732268
  H      -0.253206     -6.722745      5.615515
  H       1.145895     -5.739509      7.352200
  H      -1.907004     -2.889754      8.297170
  N      -5.360560     -6.322611      4.286050
  H      -5.871322     -5.940454      5.095205
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598187410553
  N      -3.768975     -4.129531      1.664902
  C      -2.616582     -4.709469      0.957404
  C      -2.248003     -6.025030      1.621084
  N      -3.443482     -6.501476      2.359606
  C      -4.521001     -6.847272      1.389242
  C      -5.916967     -6.742691      1.992051
  N      -5.964303     -5.769823      3.122962
  Mo     -4.092841     -4.746414      3.659359
  N      -2.657159     -5.860754      4.814308
  C      -2.235595     -7.186833      4.351451
  C      -3.114266     -7.662076      3.219198
  H      -2.264005     -7.917528      5.176854
  H      -1.188587     -7.149452      4.003066
  H      -4.055014     -8.069061      3.599162
  H      -2.598396     -8.426464      2.614252
  H      -6.614723     -6.393359      1.222137
  H      -6.271598     -7.709229      2.375193
  H      -4.438509     -6.150655      0.552674
  H      -4.343996     -7.868405      1.014127
  H      -1.739104     -4.038405      0.971311
  H      -2.871950     -4.853608     -0.110474
  H      -1.446154     -5.876860      2.352602
  H      -1.927121     -6.791805      0.895486
  C      -3.819860     -2.732442      1.417112
  C      -4.672506     -2.227766      0.433034
  C      -4.675990     -0.870418      0.106303
  C      -3.809266     -0.029600      0.794208
  F      -3.812112      1.296861      0.498514
  C      -2.953084     -0.483817      1.785413
  C      -2.950962     -1.850005      2.111173
  C      -2.160330     -2.398902      3.219507
  O      -2.554512     -3.454470      3.854683
  C      -0.889314     -1.855552      3.658550
  F      -0.464602     -2.448583      4.815635
  S       0.094532     -0.767538      2.928877
  C      -7.306079     -5.250410      3.357838
  C      -8.300094     -6.207121      3.592102
  C      -9.613920     -5.833814      3.850494
  C      -9.899093     -4.471553      3.885242
  F     -11.165241     -4.078683      4.162577
  C      -8.936406     -3.504326      3.671528
  C      -7.602293     -3.870264      3.386344
  C      -6.565057     -2.843408      3.267448
  O      -5.322240     -3.098846      3.546169
  C      -6.849450     -1.478262      2.898718
  F      -5.820817     -0.648532      3.238837
  S      -8.117158     -0.851716      2.055114
  C      -1.942604     -5.355335      5.859183
  C      -0.657330     -5.890649      6.187284
  C       0.145054     -5.342904      7.165097
  C      -0.318968     -4.240272      7.894333
  F       0.508670     -3.670186      8.807973
  C      -1.576126     -3.734775      7.702431
  C      -2.435726     -4.300467      6.726732
  C      -3.804614     -3.900944      6.647360
  O      -4.529383     -4.130603      5.607310
  C      -4.549386     -3.274532      7.752023
  F      -5.730618     -2.769584      7.293792
  S      -4.240068     -3.196578      9.352469
  H      -5.337827     -2.920827     -0.083803
  H      -5.343019     -0.465115     -0.654370
  H      -2.318651      0.223789      2.314313
  H      -8.037791     -7.264773      3.584891
  H     -10.394531     -6.570861      4.036003
  H      -9.211731     -2.454811      3.738916
  H      -0.252768     -6.720810      5.615945
  H       1.144630     -5.736517      7.353551
  H      -1.911615     -2.890216      8.298021
  N      -5.359572     -6.326001      4.282419
  H      -5.869812     -5.945298      5.092579
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598189698192
  N      -3.767709     -4.132419      1.662910
  C      -2.614637     -4.711464      0.956082
  C      -2.246284     -6.027037      1.619739
  N      -3.441783     -6.503449      2.358502
  C      -4.518668     -6.850642      1.387774
  C      -5.918642     -6.728204      1.980582
  N      -5.962255     -5.767316      3.120910
  Mo     -4.092224     -4.748167      3.657696
  N      -2.657384     -5.861724      4.814161
  C      -2.233553     -7.186911      4.351106
  C      -3.110776     -7.663571      3.218166
  H      -2.261172     -7.917960      5.176260
  H      -1.186332     -7.147884      4.003450
  H      -4.051116     -8.072560      3.596916
  H      -2.592857     -8.426726      2.613388
  H      -6.603353     -6.357963      1.208726
  H      -6.293106     -7.693234      2.348441
  H      -4.426316     -6.164884      0.543281
  H      -4.347989     -7.876956      1.024341
  H      -1.737528     -4.039943      0.970947
  H      -2.869188     -4.855446     -0.112029
  H      -1.444479     -5.878868      2.351294
  H      -1.925898     -6.793851      0.893995
  C      -3.819538     -2.735362      1.414673
  C      -4.672531     -2.231693      0.430364
  C      -4.677059     -0.874527      0.102890
  C      -3.810842     -0.032769      0.790361
  F      -3.814387      1.293531      0.494019
  C      -2.954581     -0.485983      1.781928
  C      -2.951495     -1.852005      2.108454
  C      -2.161355     -2.399421      3.218045
  O      -2.554227     -3.455280      3.853431
  C      -0.891402     -1.853988      3.658065
  F      -0.468122     -2.444279      4.816987
  S       0.092824     -0.767372      2.927014
  C      -7.302948     -5.247656      3.361733
  C      -8.295879     -6.204469      3.600046
  C      -9.608803     -5.831238      3.863030
  C      -9.893919     -4.468914      3.897822
  F     -11.159090     -4.075894      4.179378
  C      -8.932130     -3.501677      3.680241
  C      -7.598892     -3.867527      3.390773
  C      -6.561706     -2.841104      3.268941
  O      -5.318099     -3.097353      3.543493
  C      -6.846681     -1.475940      2.901091
  F      -5.816951     -0.646400      3.238334
  S      -8.116887     -0.849011      2.061472
  C      -1.944748     -5.355301      5.859842
  C      -0.658645     -5.888146      6.188816
  C       0.141541     -5.339120      7.167746
  C      -0.325656     -4.237877      7.897151
  F       0.499958     -3.666647      8.812021
  C      -1.583710     -3.734926      7.704352
  C      -2.441028     -4.301883      6.727344
  C      -3.810550     -3.904977      6.646430
  O      -4.533370     -4.134709      5.604943
  C      -4.557927     -3.280836      7.750511
  F      -5.738518     -2.775672      7.291061
  S      -4.251010     -3.205842      9.351575
  H      -5.337193     -2.925530     -0.086317
  H      -5.344485     -0.470038     -0.657870
  H      -2.321022      0.222465      2.310741
  H      -8.033196     -7.262033      3.592523
  H     -10.388783     -6.568114      4.051818
  H      -9.207361     -2.452155      3.748166
  H      -0.252052     -6.717246      5.617375
  H       1.141694     -5.730829      7.357133
  H      -1.921584     -2.891433      8.300124
  N      -5.356945     -6.333318      4.275175
  H      -5.865433     -5.955954      5.087951
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598188849747
  N      -3.765239     -4.139665      1.657093
  C      -2.610287     -4.716464      0.952195
  C      -2.241953     -6.031577      1.616324
  N      -3.437506     -6.508265      2.355303
  C      -4.512964     -6.858904      1.383627
  C      -5.921969     -6.688678      1.950157
  N      -5.956668     -5.760522      3.115559
  Mo     -4.091160     -4.752795      3.653098
  N      -2.658878     -5.864243      4.813854
  C      -2.228704     -7.187009      4.350094
  C      -3.101724     -7.667320      3.214991
  H      -2.254176     -7.919115      5.174445
  H      -1.180919     -7.143088      4.004483
  H      -4.040990     -8.081606      3.590415
  H      -2.578215     -8.426951      2.610557
  H      -6.570289     -6.263416      1.175186
  H      -6.348814     -7.646984      2.276309
  H      -4.395156     -6.202585      0.519130
  H      -4.360102     -7.898159      1.051229
  H      -1.734039     -4.043864      0.968879
  H      -2.862830     -4.860509     -0.116436
  H      -1.440553     -5.882885      2.348216
  H      -1.921352     -6.798474      0.890801
  C      -3.818510     -2.742500      1.407838
  C      -4.672095     -2.240830      0.423040
  C      -4.678365     -0.884059      0.093881
  C      -3.812986     -0.040520      0.780375
  F      -3.817587      1.285394      0.482458
  C      -2.956792     -0.491763      1.772858
  C      -2.952169     -1.857373      2.101135
  C      -2.163353     -2.401822      3.213621
  O      -2.553899     -3.457919      3.849700
  C      -0.895193     -1.852729      3.655376
  F      -0.475523     -2.436729      4.818554
  S       0.090369     -0.769776      2.921028
  C      -7.294540     -5.241044      3.372408
  C      -8.284120     -6.198302      3.622072
  C      -9.594450     -5.825495      3.897975
  C      -9.879766     -4.463074      3.933077
  F     -11.142197     -4.070074      4.226601
  C      -8.920752     -3.495565      3.704773
  C      -7.590122     -3.861038      3.402965
  C      -6.553237     -2.835499      3.272625
  O      -5.307374     -3.093239      3.535724
  C      -6.840269     -1.470432      2.906812
  F      -5.807763     -0.641066      3.236274
  S      -8.116512     -0.843189      2.076633
  C      -1.951486     -5.355079      5.861617
  C      -0.663226     -5.881149      6.193187
  C       0.131077     -5.328380      7.174831
  C      -0.344487     -4.230554      7.904172
  F       0.475756     -3.655726      8.821851
  C      -1.604891     -3.734445      7.708778
  C      -2.456193     -4.305293      6.728713
  C      -3.827648     -3.915725      6.643851
  O      -4.545188     -4.146174      5.598739
  C      -4.582218     -3.298166      7.746547
  F      -5.762463     -2.795295      7.284108
  S      -4.281234     -3.228316      9.349047
  H      -5.335578     -2.936208     -0.093180
  H      -5.346295     -0.481234     -0.667324
  H      -2.324930      0.218329      2.301476
  H      -8.019971     -7.255542      3.613719
  H     -10.372280     -6.562206      4.095967
  H      -9.195728     -2.446081      3.774606
  H      -0.250976     -6.707346      5.621564
  H       1.132920     -5.714593      7.366610
  H      -1.949186     -2.893492      8.304470
  N      -5.349339     -6.352875      4.255201
  H      -5.852717     -5.986364      5.075971
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598193782843
  N      -3.767662     -4.135248      1.661374
  C      -2.614524     -4.713368      0.954266
  C      -2.244996     -6.028236      1.618282
  N      -3.439942     -6.505615      2.357278
  C      -4.516493     -6.854689      1.386739
  C      -5.920228     -6.711551      1.968827
  N      -5.959621     -5.764704      3.120228
  Mo     -4.091692     -4.750275      3.656715
  N      -2.657685     -5.862728      4.814269
  C      -2.230622     -7.186579      4.350470
  C      -3.106357     -7.665029      3.217044
  H      -2.256247     -7.918326      5.175070
  H      -1.183420     -7.144494      4.002979
  H      -4.046144     -8.075848      3.595077
  H      -2.586392     -8.427119      2.612685
  H      -6.589814     -6.316841      1.195740
  H      -6.317925     -7.673813      2.319031
  H      -4.414380     -6.180904      0.533772
  H      -4.353576     -7.886636      1.036346
  H      -1.737738     -4.041392      0.968543
  H      -2.869400     -4.857936     -0.113718
  H      -1.443332     -5.879002      2.349803
  H      -1.923286     -6.794782      0.892826
  C      -3.819931     -2.738155      1.412345
  C      -4.672929     -2.235403      0.427581
  C      -4.677737     -0.878508      0.099047
  C      -3.811692     -0.036023      0.786002
  F      -3.815359      1.290012      0.488653
  C      -2.955658     -0.488396      1.778098
  C      -2.952299     -1.854189      2.105640
  C      -2.162419     -2.400429      3.216211
  O      -2.554096     -3.456206      3.852165
  C      -0.892812     -1.853613      3.656310
  F      -0.471022     -2.440468      4.817274
  S       0.091721     -0.769016      2.922801
  C      -7.299165     -5.244794      3.366724
  C      -8.290726     -6.201561      3.610536
  C      -9.602961     -5.828655      3.877072
  C      -9.888671     -4.466312      3.909118
  F     -11.153193     -4.073126      4.193284
  C      -8.928042     -3.499062      3.686675
  C      -7.595356     -3.864709      3.394321
  C      -6.558157     -2.838684      3.270018
  O      -5.313926     -3.095737      3.541142
  C      -6.843389     -1.473350      2.903340
  F      -5.812188     -0.644397      3.238397
  S      -8.114779     -0.845032      2.066702
  C      -1.947001     -5.355308      5.860797
  C      -0.659757     -5.885085      6.190294
  C       0.138025     -5.334646      7.170389
  C      -0.332822     -4.235243      7.900299
  F       0.490671     -3.662690      8.816401
  C      -1.592009     -3.735271      7.706872
  C      -2.446839     -4.303818      6.728597
  C      -3.817419     -3.910390      6.646494
  O      -4.538034     -4.140150      5.603490
  C      -4.567930     -3.290127      7.750572
  F      -5.749484     -2.787879      7.290725
  S      -4.262400     -3.216158      9.352065
  H      -5.337284     -2.929863     -0.088704
  H      -5.345127     -0.474796     -0.662156
  H      -2.322775      0.220735      2.306798
  H      -8.026745     -7.258870      3.604576
  H     -10.381896     -6.565479      4.070245
  H      -9.203476     -2.449500      3.753354
  H      -0.250770     -6.712600      5.618253
  H       1.139093     -5.723728      7.360359
  H      -1.932798     -2.893125      8.302869
  N      -5.354285     -6.341572      4.268360
  H      -5.860643     -5.967148      5.083779
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598195373453
  N      -3.767921     -4.135773      1.660474
  C      -2.614737     -4.713740      0.953305
  C      -2.244589     -6.028130      1.617741
  N      -3.439372     -6.505906      2.356656
  C      -4.515834     -6.855629      1.386142
  C      -5.920541     -6.707031      1.965405
  N      -5.958911     -5.763898      3.119821
  Mo     -4.091725     -4.750820      3.656136
  N      -2.658029     -5.862923      4.814221
  C      -2.229947     -7.186345      4.350127
  C      -3.105141     -7.665211      3.216430
  H      -2.255110     -7.918339      5.174519
  H      -1.182724     -7.143296      4.002788
  H      -4.044794     -8.076650      3.594129
  H      -2.584472     -8.426823      2.612083
  H      -6.586154     -6.305961      1.192151
  H      -6.324288     -7.668399      2.311086
  H      -4.411174     -6.185173      0.530865
  H      -4.354848     -7.889100      1.039535
  H      -1.738053     -4.041606      0.966953
  H      -2.869826     -4.858755     -0.114581
  H      -1.443114     -5.878316      2.349370
  H      -1.922008     -6.794696      0.892669
  C      -3.819771     -2.738556      1.411447
  C      -4.672833     -2.235527      0.426924
  C      -4.677276     -0.878578      0.098513
  C      -3.810895     -0.036387      0.785372
  F      -3.814240      1.289660      0.488052
  C      -2.954835     -0.489057      1.777330
  C      -2.951863     -1.854862      2.104745
  C      -2.162054     -2.401374      3.215276
  O      -2.554065     -3.456847      3.851433
  C      -0.892059     -1.855133      3.655038
  F      -0.470632     -2.441540      4.816331
  S       0.093060     -0.771550      2.920804
  C      -7.298195     -5.244313      3.368399
  C      -8.289156     -6.201187      3.614087
  C      -9.601107     -5.828388      3.882096
  C      -9.887100     -4.466071      3.913573
  F     -11.151372     -4.073042      4.199007
  C      -8.926950     -3.498703      3.689462
  C      -7.594560     -3.864303      3.395775
  C      -6.557447     -2.838330      3.270121
  O      -5.312924     -3.095265      3.539994
  C      -6.843114     -1.473087      2.903381
  F      -5.811598     -0.643987      3.237293
  S      -8.115253     -0.845066      2.067738
  C      -1.948127     -5.355166      5.861041
  C      -0.660640     -5.884021      6.191070
  C       0.136303     -5.333050      7.171523
  C      -0.335645     -4.234026      7.901279
  F       0.487077     -3.660875      8.817684
  C      -1.595096     -3.734942      7.707367
  C      -2.449100     -4.304065      6.728706
  C      -3.819986     -3.911672      6.646135
  O      -4.539936     -4.141738      5.602745
  C      -4.571421     -3.292290      7.750089
  F      -5.753596     -2.791690      7.290008
  S      -4.266372     -3.217690      9.351658
  H      -5.337508     -2.929783     -0.089220
  H      -5.344592     -0.474654     -0.662642
  H      -2.321666      0.219848      2.305996
  H      -8.024720     -7.258391      3.608448
  H     -10.379605     -6.565286      4.076733
  H      -9.202437     -2.449143      3.756019
  H      -0.250783     -6.711110      5.619026
  H       1.137631     -5.721286      7.361847
  H      -1.936809     -2.893065      8.303210
  N      -5.353071     -6.344243      4.266065
  H      -5.858320     -5.971285      5.082831
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598196207494
  N      -3.769097     -4.138665      1.656974
  C      -2.615761     -4.715941      0.949443
  C      -2.242744     -6.028100      1.615885
  N      -3.436829     -6.507611      2.354505
  C      -4.512845     -6.860331      1.384101
  C      -5.921840     -6.685659      1.949667
  N      -5.955774     -5.760411      3.118091
  Mo     -4.091731     -4.753319      3.654171
  N      -2.659223     -5.863710      4.814222
  C      -2.226552     -7.185307      4.349116
  C      -3.099424     -7.666314      3.214389
  H      -2.249663     -7.918099      5.172852
  H      -1.179257     -7.138198      4.002413
  H      -4.038309     -8.080650      3.590677
  H      -2.575595     -8.425701      2.609979
  H      -6.567646     -6.254513      1.175734
  H      -6.354185     -7.642261      2.273111
  H      -4.395870     -6.206113      0.517916
  H      -4.361170     -7.900841      1.055527
  H      -1.739705     -4.042900      0.960148
  H      -2.871943     -4.863093     -0.117944
  H      -1.442152     -5.875480      2.347958
  H      -1.916528     -6.794834      0.892524
  C      -3.819702     -2.741042      1.407704
  C      -4.672956     -2.237428      0.423826
  C      -4.676020     -0.880408      0.095254
  C      -3.808343     -0.039033      0.781313
  F      -3.810409      1.286930      0.483462
  C      -2.952219     -0.492367      1.773009
  C      -2.950834     -1.858023      2.100694
  C      -2.161239     -2.404937      3.211375
  O      -2.554138     -3.459226      3.848578
  C      -0.889971     -1.860268      3.649640
  F      -0.469853     -2.444095      4.812625
  S       0.097137     -0.780731      2.912101
  C      -7.293907     -5.241774      3.374905
  C      -8.282642     -6.198968      3.627718
  C      -9.593146     -5.826237      3.902575
  C      -9.879750     -4.463964      3.933190
  F     -11.142663     -4.071386      4.224930
  C      -8.921358     -3.496284      3.702534
  C      -7.590565     -3.861999      3.402202
  C      -6.553632     -2.836453      3.271081
  O      -5.307980     -3.093126      3.535818
  C      -6.841010     -1.471607      2.904165
  F      -5.808331     -0.641916      3.233479
  S      -8.116085     -0.845049      2.072151
  C      -1.952505     -5.354239      5.862124
  C      -0.663542     -5.878432      6.193547
  C       0.129778     -5.325412      7.175717
  C      -0.347469     -4.228952      7.905878
  F       0.471589     -3.653567      8.824102
  C      -1.608446     -3.734309      7.710451
  C      -2.458752     -4.305634      6.729873
  C      -3.831056     -3.918005      6.645415
  O      -4.547943     -4.148731      5.600071
  C      -4.586791     -3.303553      7.749178
  F      -5.771472     -2.809502      7.288203
  S      -4.284199     -3.227800      9.351197
  H      -5.338735     -2.931177     -0.091574
  H      -5.343036     -0.476024     -0.665929
  H      -2.317849      0.215894      2.301127
  H      -8.016764     -7.255844      3.622576
  H     -10.370058     -6.563271      4.102935
  H      -9.196623     -2.446710      3.769786
  H      -0.249591     -6.703045      5.620796
  H       1.132492     -5.709574      7.366992
  H      -1.954440     -2.894270      8.306408
  N      -5.348525     -6.355074      4.255687
  H      -5.850570     -5.988962      5.077490
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598197295975
  N      -3.769209     -4.136618      1.658794
  C      -2.616391     -4.714564      0.950853
  C      -2.243957     -6.027227      1.616869
  N      -3.438178     -6.506306      2.355564
  C      -4.514521     -6.857875      1.385313
  C      -5.921125     -6.697918      1.958725
  N      -5.957574     -5.762426      3.119334
  Mo     -4.091907     -4.751899      3.655428
  N      -2.658681     -5.863083      4.814299
  C      -2.228102     -7.185459      4.349475
  C      -3.102304     -7.665330      3.215421
  H      -2.251997     -7.917916      5.173479
  H      -1.180936     -7.140101      4.002224
  H      -4.041530     -8.078110      3.592645
  H      -2.580204     -8.425833      2.610919
  H      -6.578368     -6.283692      1.185220
  H      -6.337378     -7.657221      2.295069
  H      -4.404881     -6.194662      0.525038
  H      -4.357282     -7.894583      1.047124
  H      -1.740070     -4.041883      0.961657
  H      -2.872871     -4.861382     -0.116489
  H      -1.443142     -5.875172      2.348803
  H      -1.918630     -6.793971      0.893135
  C      -3.819817     -2.739114      1.409847
  C      -4.672874     -2.235194      0.425900
  C      -4.675909     -0.878103      0.097737
  C      -3.808405     -0.036912      0.784243
  F      -3.810555      1.289167      0.486905
  C      -2.952308     -0.490525      1.775822
  C      -2.950824     -1.856320      2.103016
  C      -2.160955     -2.403756      3.213121
  O      -2.554130     -3.458276      3.849928
  C      -0.889625     -1.859491      3.651422
  F      -0.468666     -2.445043      4.813312
  S       0.096978     -0.778591      2.915172
  C      -7.296485     -5.243552      3.371475
  C      -8.286325     -6.200637      3.620585
  C      -9.597622     -5.827813      3.891638
  C      -9.884027     -4.465548      3.922529
  F     -11.147729     -4.072885      4.210808
  C      -8.924740     -3.497969      3.695302
  C      -7.593119     -3.863707      3.398608
  C      -6.556094     -2.837908      3.270201
  O      -5.311112     -3.094373      3.538217
  C      -6.842714     -1.472999      2.902794
  F      -5.810902     -0.643333      3.234586
  S      -8.116039     -0.846342      2.068090
  C      -1.950316     -5.354468      5.861583
  C      -0.662065     -5.880938      6.192216
  C       0.133154     -5.329032      7.173490
  C      -0.341380     -4.231336      7.903541
  F       0.479499     -3.657052      8.820799
  C      -1.601599     -3.734470      7.708926
  C      -2.453860     -4.304617      6.729361
  C      -3.825467     -3.914546      6.645998
  O      -4.543988     -4.144962      5.601707
  C      -4.578953     -3.297725      7.749993
  F      -5.762987     -2.801473      7.289662
  S      -4.274863     -3.221436      9.351670
  H      -5.338591     -2.928732     -0.089846
  H      -5.342916     -0.473454     -0.663310
  H      -2.317915      0.217542      2.304163
  H      -8.021093     -7.257658      3.615376
  H     -10.375311     -6.564844      4.089002
  H      -9.200117     -2.448402      3.762127
  H      -0.250075     -6.706673      5.619697
  H       1.135239     -5.715142      7.364140
  H      -1.945431     -2.893529      8.304866
  N      -5.351002     -6.349078      4.261702
  H      -5.854697     -5.979154      5.080810
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670620-cQ1q/orca E -7542.598197389178
  N      -3.769440     -4.136710      1.658599
  C      -2.616748     -4.714702      0.950468
  C      -2.243889     -6.027024      1.616823
  N      -3.438024     -6.506315      2.355502
  C      -4.514347     -6.858166      1.385284
  C      -5.921205     -6.696779      1.957886
  N      -5.957469     -5.762296      3.119267
  Mo     -4.091932     -4.752055      3.655430
  N      -2.658749     -5.863127      4.814388
  C      -2.227784     -7.185318      4.349416
  C      -3.101897     -7.665310      3.215348
  H      -2.251479     -7.917854      5.173358
  H      -1.180635     -7.139642      4.002158
  H      -4.041042     -8.078308      3.592517
  H      -2.579622     -8.425638      2.610773
  H      -6.577302     -6.280885      1.184302
  H      -6.339002     -7.655846      2.292975
  H      -4.404043     -6.195953      0.524329
  H      -4.357544     -7.895290      1.048206
  H      -1.740539     -4.041870      0.960661
  H      -2.873562     -4.861946     -0.116742
  H      -1.443230     -5.874483      2.348830
  H      -1.918168     -6.793831      0.893326
  C      -3.819881     -2.739177      1.409739
  C      -4.672903     -2.235080      0.425860
  C      -4.675706     -0.877964      0.097757
  C      -3.808035     -0.036947      0.784237
  F      -3.809981      1.289148      0.486943
  C      -2.951938     -0.490738      1.775749
  C      -2.950687     -1.856543      2.102867
  C      -2.160758     -2.404155      3.212855
  O      -2.554121     -3.458539      3.849758
  C      -0.889202     -1.860223      3.650855
  F      -0.468260     -2.445668      4.812824
  S       0.097649     -0.779832      2.914199
  C      -7.296350     -5.243493      3.371774
  C      -8.286073     -6.200620      3.621178
  C      -9.597275     -5.827749      3.892636
  C      -9.883679     -4.465487      3.923632
  F     -11.147293     -4.072865      4.212344
  C      -8.924478     -3.497885      3.696101
  C      -7.592971     -3.863667      3.398978
  C      -6.555948     -2.837907      3.270234
  O      -5.310939     -3.094305      3.538152
  C      -6.842691     -1.473085      2.902601
  F      -5.810967     -0.643260      3.234192
  S      -8.116143     -0.846808      2.067793
  C      -1.950562     -5.354350      5.861696
  C      -0.662184     -5.880476      6.192349
  C       0.132842     -5.328432      7.173699
  C      -0.342033     -4.230915      7.903806
  F       0.478616     -3.656452      8.821143
  C      -1.602378     -3.734384      7.709143
  C      -2.454447     -4.304668      6.729492
  C      -3.826128     -3.914890      6.646027
  O      -4.544473     -4.145306      5.601594
  C      -4.579867     -3.298402      7.750015
  F      -5.764108     -2.802599      7.289641
  S      -4.275915     -3.221951      9.351701
  H      -5.338761     -2.928483     -0.089886
  H      -5.342689     -0.473167     -0.663234
  H      -2.317340      0.217172      2.304055
  H      -8.020819     -7.257633      3.615903
  H     -10.374910     -6.564774      4.090239
  H      -9.199823     -2.448320      3.763069
  H      -0.249927     -6.706042      5.619777
  H       1.135029     -5.714268      7.364369
  H      -1.946458     -2.893574      8.305128
  N      -5.350890     -6.349624      4.261234
  H      -5.854463     -5.979903      5.080515
