72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.564469426856
  N      -3.251585     -4.029820      1.616689
  C      -2.834700     -4.900844      0.518348
  C      -2.547142     -6.257972      1.128703
  N      -3.617405     -6.527087      2.105550
  C      -4.832727     -6.947976      1.386103
  C      -5.991826     -6.805079      2.352027
  N      -5.794661     -5.538294      3.055739
  Mo     -4.060122     -4.591878      3.349837
  N      -2.788981     -5.715880      4.395984
  C      -2.221542     -7.004577      4.001831
  C      -3.187695     -7.612779      3.004839
  H      -2.107455     -7.657673      4.874238
  H      -1.229441     -6.872344      3.551215
  H      -4.050807     -8.011829      3.542870
  H      -2.719967     -8.422456      2.433834
  H      -6.944039     -6.800828      1.809930
  H      -6.012903     -7.643447      3.060278
  H      -5.001212     -6.292707      0.528299
  H      -4.730832     -7.979173      1.030136
  H      -1.938529     -4.502266      0.029771
  H      -3.624415     -4.975446     -0.240314
  H      -1.581180     -6.221890      1.637696
  H      -2.516989     -7.043685      0.365665
  C      -3.188765     -2.687657      1.269725
  C      -3.453826     -2.268868     -0.046732
  C      -3.430674     -0.942657     -0.414405
  C      -3.103184      0.015112      0.537247
  F      -3.099068      1.312557      0.187959
  C      -2.801872     -0.335070      1.831141
  C      -2.830580     -1.679968      2.218780
  C      -2.451739     -2.096358      3.546971
  O      -2.839856     -3.245234      3.958868
  C      -1.595609     -1.355781      4.414296
  F      -1.470563     -1.956781      5.629429
  S      -0.721881      0.012789      4.161017
  C      -6.949779     -5.106684      3.689641
  C      -7.874704     -6.028186      4.214695
  C      -9.010546     -5.630086      4.882103
  C      -9.273336     -4.272365      5.016860
  F     -10.369341     -3.879277      5.687299
  C      -8.427380     -3.324681      4.494008
  C      -7.266203     -3.717740      3.818034
  C      -6.394864     -2.758943      3.184959
  O      -5.194979     -3.113989      2.914630
  C      -6.797685     -1.461261      2.750129
  F      -5.749311     -0.753277      2.247899
  S      -8.277409     -0.749020      2.701270
  C      -2.211891     -5.226000      5.559274
  C      -0.855946     -5.462556      5.847937
  C      -0.247260     -4.959701      6.975602
  C      -1.003584     -4.222457      7.878077
  F      -0.408800     -3.711872      8.969361
  C      -2.341348     -3.988335      7.668650
  C      -2.968205     -4.486419      6.520737
  C      -4.384371     -4.325528      6.294913
  O      -4.827101     -4.450730      5.100095
  C      -5.350723     -4.124297      7.324079
  F      -6.599589     -3.947944      6.811800
  S      -5.205237     -4.138753      8.960898
  H      -3.748818     -2.984389     -0.795781
  H      -3.681266     -0.637721     -1.418046
  H      -2.571855      0.436126      2.546016
  H      -7.678392     -7.085842      4.162254
  H      -9.683107     -6.352061      5.317386
  H      -8.653192     -2.281351      4.632941
  H      -0.236434     -5.996790      5.147226
  H       0.805068     -5.111731      7.156022
  H      -2.891362     -3.396902      8.380359
  N      -4.667369     -6.304783      4.460741
  N      -5.023601     -7.309634      5.112436
  H      -4.338321     -7.966547      5.485834
  H      -6.009742     -7.501381      5.289435
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.612838407328
  N      -3.257953     -4.032029      1.617762
  C      -2.841453     -4.899536      0.512330
  C      -2.544345     -6.255782      1.106735
  N      -3.609720     -6.543054      2.086453
  C      -4.837058     -6.953935      1.362432
  C      -6.019957     -6.822753      2.308727
  N      -5.851984     -5.554016      3.037805
  Mo     -4.065747     -4.606549      3.365990
  N      -2.740400     -5.735073      4.423176
  C      -2.178987     -7.027628      3.980295
  C      -3.149081     -7.640407      2.969587
  H      -2.041530     -7.699550      4.838571
  H      -1.194322     -6.874271      3.515736
  H      -3.995351     -8.069244      3.495968
  H      -2.672139     -8.432018      2.374874
  H      -6.960212     -6.813229      1.743871
  H      -6.055617     -7.676931      3.001876
  H      -4.998759     -6.282572      0.513622
  H      -4.728867     -7.981737      0.989864
  H      -1.947208     -4.493450      0.023653
  H      -3.635033     -4.969936     -0.245886
  H      -1.575374     -6.221351      1.614191
  H      -2.513457     -7.035981      0.333921
  C      -3.190439     -2.685256      1.276043
  C      -3.457436     -2.269741     -0.045429
  C      -3.430915     -0.941155     -0.414779
  C      -3.097238      0.017857      0.541158
  F      -3.091321      1.314986      0.189389
  C      -2.793059     -0.329134      1.838608
  C      -2.823755     -1.675720      2.232398
  C      -2.442645     -2.088561      3.565365
  O      -2.838399     -3.250819      3.984243
  C      -1.581316     -1.349112      4.440943
  F      -1.466587     -1.961977      5.654501
  S      -0.697765      0.014607      4.196832
  C      -7.025981     -5.118898      3.653110
  C      -7.968343     -6.047245      4.144725
  C      -9.121107     -5.651991      4.796219
  C      -9.376644     -4.291891      4.946819
  F     -10.486733     -3.902165      5.601312
  C      -8.512511     -3.338168      4.455500
  C      -7.336291     -3.726215      3.794371
  C      -6.442168     -2.763324      3.189726
  O      -5.228404     -3.127450      2.928819
  C      -6.820853     -1.447829      2.753804
  F      -5.745615     -0.756550      2.277374
  S      -8.286363     -0.712825      2.672654
  C      -2.154604     -5.232017      5.584177
  C      -0.791879     -5.470860      5.861026
  C      -0.169467     -4.959298      6.981175
  C      -0.918773     -4.209211      7.885099
  F      -0.309074     -3.689261      8.966595
  C      -2.260185     -3.969024      7.688525
  C      -2.909956     -4.474357      6.550537
  C      -4.337805     -4.294422      6.349587
  O      -4.821958     -4.430074      5.153184
  C      -5.292909     -4.072422      7.397821
  F      -6.546225     -3.888023      6.891772
  S      -5.129795     -4.069930      9.030937
  H      -3.756970     -2.991570     -0.795195
  H      -3.684491     -0.634315     -1.423697
  H      -2.558066      0.447100      2.554506
  H      -7.776799     -7.111575      4.074909
  H      -9.812047     -6.380652      5.206421
  H      -8.737105     -2.290964      4.606434
  H      -0.179219     -6.016575      5.153793
  H       0.890294     -5.113244      7.153659
  H      -2.799882     -3.364146      8.404662
  N      -4.685949     -6.321880      4.526779
  N      -5.065987     -7.282173      5.261212
  H      -4.394541     -7.949648      5.660238
  H      -6.061920     -7.438807      5.453924
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.643745256510
  N      -3.257715     -4.026491      1.611647
  C      -2.842078     -4.898721      0.504188
  C      -2.543568     -6.253459      1.090843
  N      -3.606388     -6.553497      2.074159
  C      -4.841962     -6.960428      1.348420
  C      -6.043403     -6.839799      2.272141
  N      -5.913398     -5.572396      3.014765
  Mo     -4.070002     -4.621099      3.374122
  N      -2.688220     -5.752004      4.451025
  C      -2.144373     -7.041539      3.971701
  C      -3.125209     -7.650784      2.959376
  H      -1.992960     -7.726352      4.819248
  H      -1.165326     -6.879394      3.494432
  H      -3.969023     -8.094399      3.485204
  H      -2.644914     -8.433348      2.352094
  H      -6.971892     -6.833198      1.685473
  H      -6.087467     -7.704251      2.958045
  H      -4.995099     -6.280541      0.503255
  H      -4.725037     -7.987041      0.968968
  H      -1.947691     -4.490362      0.015479
  H      -3.637844     -4.965024     -0.254323
  H      -1.573867     -6.220174      1.599689
  H      -2.511685     -7.033255      0.314123
  C      -3.185251     -2.677534      1.277791
  C      -3.446800     -2.264960     -0.050147
  C      -3.417577     -0.934754     -0.419800
  C      -3.085313      0.025727      0.542657
  F      -3.078620      1.322398      0.187954
  C      -2.786241     -0.317108      1.843191
  C      -2.819290     -1.665832      2.242593
  C      -2.445105     -2.067406      3.576657
  O      -2.841767     -3.243000      4.006789
  C      -1.589416     -1.316824      4.457809
  F      -1.485391     -1.929563      5.674816
  S      -0.712822      0.048710      4.211496
  C      -7.093117     -5.135309      3.616596
  C      -8.043902     -6.071024      4.084132
  C      -9.207233     -5.678523      4.729419
  C      -9.454668     -4.316518      4.896209
  F     -10.572559     -3.929557      5.544220
  C      -8.579299     -3.357062      4.427804
  C      -7.395030     -3.740130      3.771921
  C      -6.488616     -2.771994      3.190220
  O      -5.265341     -3.137061      2.933829
  C      -6.853040     -1.440129      2.761024
  F      -5.759916     -0.757151      2.306510
  S      -8.309410     -0.697404      2.667343
  C      -2.100402     -5.244045      5.605594
  C      -0.735833     -5.498426      5.874476
  C      -0.099945     -4.986301      6.989832
  C      -0.841186     -4.219617      7.891257
  F      -0.218309     -3.697008      8.966839
  C      -2.182573     -3.962668      7.701908
  C      -2.853767     -4.466865      6.571724
  C      -4.285981     -4.256051      6.394905
  O      -4.819345     -4.399948      5.205773
  C      -5.232357     -4.003333      7.454566
  F      -6.485562     -3.804313      6.942047
  S      -5.060208     -3.978981      9.082979
  H      -3.744511     -2.992390     -0.800570
  H      -3.668874     -0.626333     -1.433303
  H      -2.552062      0.463027      2.561353
  H      -7.853571     -7.139031      3.995292
  H      -9.910756     -6.411960      5.120746
  H      -8.802175     -2.307053      4.590767
  H      -0.135597     -6.059435      5.161840
  H       0.963103     -5.150855      7.158910
  H      -2.710252     -3.343175      8.420392
  N      -4.706289     -6.366240      4.560462
  N      -5.111510     -7.266562      5.364214
  H      -4.462397     -7.946850      5.785655
  H      -6.116553     -7.382980      5.560568
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.663406654378
  N      -3.256304     -4.017134      1.609037
  C      -2.841495     -4.892574      0.502052
  C      -2.542002     -6.245676      1.082323
  N      -3.601994     -6.560603      2.066374
  C      -4.841079     -6.965855      1.339061
  C      -6.057330     -6.857423      2.241312
  N      -5.965645     -5.594258      2.993134
  Mo     -4.073976     -4.636144      3.381318
  N      -2.644330     -5.767388      4.467619
  C      -2.115855     -7.048602      3.958143
  C      -3.099123     -7.654414      2.947100
  H      -1.951073     -7.747793      4.792308
  H      -1.141559     -6.876031      3.471687
  H      -3.937953     -8.116078      3.467088
  H      -2.611415     -8.423805      2.327356
  H      -6.973451     -6.856939      1.633130
  H      -6.108299     -7.730232      2.918641
  H      -4.984173     -6.278926      0.497158
  H      -4.715002     -7.989863      0.952873
  H      -1.947391     -4.481483      0.014026
  H      -3.638015     -4.955308     -0.256909
  H      -1.573317     -6.213296      1.594239
  H      -2.507286     -7.024301      0.303161
  C      -3.179207     -2.670852      1.282384
  C      -3.428324     -2.263443     -0.052688
  C      -3.398398     -0.934755     -0.425618
  C      -3.076512      0.030149      0.539966
  F      -3.072357      1.325716      0.178406
  C      -2.788861     -0.304989      1.842893
  C      -2.821636     -1.655181      2.250777
  C      -2.460803     -2.044472      3.583226
  O      -2.853402     -3.225184      4.024197
  C      -1.617141     -1.285695      4.476116
  F      -1.531135     -1.900608      5.694021
  S      -0.743873      0.080302      4.238858
  C      -7.143633     -5.158437      3.580832
  C      -8.103138     -6.099032      4.025255
  C      -9.272376     -5.708549      4.664649
  C      -9.510466     -4.346042      4.849748
  F     -10.633521     -3.961754      5.493424
  C      -8.626150     -3.383201      4.404525
  C      -7.436815     -3.761529      3.751805
  C      -6.523448     -2.788417      3.193399
  O      -5.298366     -3.146786      2.937676
  C      -6.879378     -1.443045      2.776461
  F      -5.775077     -0.763317      2.343338
  S      -8.330263     -0.700745      2.677129
  C      -2.056300     -5.262117      5.612220
  C      -0.692875     -5.535280      5.877251
  C      -0.045674     -5.027405      6.989063
  C      -0.778113     -4.246068      7.886465
  F      -0.145491     -3.724646      8.958645
  C      -2.116511     -3.971361      7.700323
  C      -2.803683     -4.470398      6.575638
  C      -4.232403     -4.229496      6.420461
  O      -4.813345     -4.374693      5.250404
  C      -5.162690     -3.946739      7.495506
  F      -6.418336     -3.728835      6.990208
  S      -4.968266     -3.905536      9.117028
  H      -3.718285     -2.997009     -0.801625
  H      -3.643351     -0.628881     -1.442963
  H      -2.562830      0.479370      2.560696
  H      -7.915235     -7.167184      3.915737
  H      -9.986812     -6.443792      5.036429
  H      -8.846296     -2.333239      4.580348
  H      -0.106973     -6.109503      5.161242
  H       1.016959     -5.204536      7.156834
  H      -2.633068     -3.340709      8.419431
  N      -4.736242     -6.396917      4.602705
  N      -5.179393     -7.187602      5.490859
  H      -4.571715     -7.883310      5.950353
  H      -6.192483     -7.237073      5.687071
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7596.881222488348
  N      -3.252628     -4.005908      1.606113
  C      -2.840611     -4.885896      0.501244
  C      -2.540979     -6.237858      1.077980
  N      -3.598143     -6.566708      2.062279
  C      -4.837781     -6.972737      1.333485
  C      -6.065441     -6.876223      2.217180
  N      -6.008694     -5.617151      2.972397
  Mo     -4.074750     -4.652547      3.384773
  N      -2.607970     -5.781007      4.473032
  C      -2.093702     -7.053710      3.944428
  C      -3.079090     -7.654735      2.939982
  H      -1.918388     -7.764874      4.766805
  H      -1.122623     -6.876199      3.450582
  H      -3.915534     -8.128597      3.456179
  H      -2.586056     -8.415006      2.312298
  H      -6.969655     -6.885187      1.589506
  H      -6.121445     -7.754481      2.887320
  H      -4.970692     -6.281694      0.492853
  H      -4.703533     -7.994362      0.942286
  H      -1.946950     -4.474189      0.012245
  H      -3.637720     -4.946779     -0.257790
  H      -1.573624     -6.206351      1.592747
  H      -2.503377     -7.016059      0.297911
  C      -3.171005     -2.663343      1.284660
  C      -3.403308     -2.258569     -0.057457
  C      -3.372580     -0.932062     -0.433283
  C      -3.065244      0.037104      0.534857
  F      -3.063316      1.332041      0.166809
  C      -2.793038     -0.292058      1.839800
  C      -2.826258     -1.643690      2.254291
  C      -2.482740     -2.023518      3.585672
  O      -2.868506     -3.203814      4.035070
  C      -1.655711     -1.253801      4.492415
  F      -1.588490     -1.866112      5.712495
  S      -0.789658      0.115064      4.264851
  C      -7.181278     -5.185333      3.548812
  C      -8.150584     -6.129372      3.973740
  C      -9.321133     -5.740496      4.610365
  C      -9.549109     -4.378135      4.816804
  F     -10.674245     -3.997343      5.461130
  C      -8.657909     -3.413450      4.392918
  C      -7.466373     -3.786800      3.738252
  C      -6.548972     -2.809950      3.199749
  O      -5.325362     -3.157948      2.940343
  C      -6.902235     -1.452152      2.798635
  F      -5.792302     -0.771246      2.385511
  S      -8.350314     -0.712655      2.699702
  C      -2.019757     -5.281411      5.609744
  C      -0.658837     -5.574382      5.876564
  C      -0.002944     -5.072934      6.986266
  C      -0.726257     -4.277525      7.878371
  F      -0.086718     -3.758427      8.948656
  C      -2.060325     -3.985559      7.691765
  C      -2.759681     -4.478740      6.570380
  C      -4.183486     -4.212660      6.429924
  O      -4.802446     -4.355162      5.282714
  C      -5.101006     -3.904004      7.519850
  F      -6.356772     -3.666740      7.022986
  S      -4.892237     -3.854526      9.136117
  H      -3.682979     -2.996630     -0.805986
  H      -3.608365     -0.628858     -1.454162
  H      -2.577761      0.495149      2.558348
  H      -7.966124     -7.195923      3.842457
  H     -10.044996     -6.476189      4.964263
  H      -8.874513     -2.364955      4.583498
  H      -0.086064     -6.160658      5.159387
  H       1.057644     -5.263714      7.154916
  H      -2.566355     -3.345322      8.410088
  N      -4.762495     -6.432044      4.635189
  N      -5.246876     -7.071914      5.607723
  H      -4.698200     -7.783715      6.115891
  H      -6.265156     -7.034211      5.796412
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.679478736799
  N      -3.258056     -3.990766      1.616672
  C      -2.847952     -4.876336      0.512446
  C      -2.547882     -6.227528      1.084761
  N      -3.601294     -6.565348      2.068270
  C      -4.841495     -6.971201      1.338673
  C      -6.077506     -6.881626      2.208154
  N      -6.042534     -5.626189      2.966167
  Mo     -4.079537     -4.657841      3.394996
  N      -2.588939     -5.783065      4.481016
  C      -2.082412     -7.049215      3.941122
  C      -3.070009     -7.649400      2.943393
  H      -1.898752     -7.767268      4.755997
  H      -1.114266     -6.867692      3.441542
  H      -3.903673     -8.132802      3.458329
  H      -2.573399     -8.403390      2.310723
  H      -6.973069     -6.895550      1.566990
  H      -6.138518     -7.763490      2.872490
  H      -4.966774     -6.277292      0.499277
  H      -4.702648     -7.991108      0.944200
  H      -1.954197     -4.465207      0.022519
  H      -3.645454     -4.936081     -0.246621
  H      -1.581118     -6.197112      1.600712
  H      -2.509180     -7.005187      0.304081
  C      -3.168232     -2.655141      1.292204
  C      -3.385614     -2.258174     -0.056702
  C      -3.344802     -0.936625     -0.441577
  C      -3.041901      0.037774      0.523322
  F      -3.031029      1.330030      0.143222
  C      -2.784101     -0.282340      1.831813
  C      -2.826421     -1.632579      2.258214
  C      -2.496415     -2.006204      3.591364
  O      -2.879235     -3.184387      4.047275
  C      -1.676230     -1.230219      4.504403
  F      -1.619851     -1.837880      5.726652
  S      -0.810076      0.136390      4.277558
  C      -7.211929     -5.194808      3.534969
  C      -8.192222     -6.135682      3.949900
  C      -9.362732     -5.741080      4.581325
  C      -9.581474     -4.377728      4.795901
  F     -10.707948     -3.993131      5.436689
  C      -8.683159     -3.417143      4.383955
  C      -7.490606     -3.793747      3.732324
  C      -6.569308     -2.818620      3.206499
  O      -5.348971     -3.161298      2.949115
  C      -6.917256     -1.453904      2.809363
  F      -5.801852     -0.777235      2.407980
  S      -8.361533     -0.713295      2.702937
  C      -2.000788     -5.283652      5.611183
  C      -0.640784     -5.585563      5.879444
  C       0.021587     -5.082316      6.984219
  C      -0.694564     -4.274576      7.869836
  F      -0.049804     -3.750397      8.934967
  C      -2.025814     -3.974639      7.683201
  C      -2.733535     -4.470628      6.567658
  C      -4.152846     -4.189676      6.437731
  O      -4.796133     -4.334435      5.309962
  C      -5.059320     -3.857263      7.538083
  F      -6.315601     -3.608294      7.049591
  S      -4.836956     -3.790887      9.149926
  H      -3.661401     -3.001691     -0.800848
  H      -3.570147     -0.639676     -1.466583
  H      -2.570907      0.508895      2.545946
  H      -8.013612     -7.201449      3.809357
  H     -10.095277     -6.472541      4.925435
  H      -8.894499     -2.368541      4.579217
  H      -0.076774     -6.181300      5.163861
  H       1.080812     -5.279416      7.152621
  H      -2.524549     -3.325211      8.397837
  N      -4.774745     -6.492085      4.647916
  N      -5.267751     -7.166612      5.627909
  H      -4.711170     -7.883489      6.121016
  H      -6.285618     -7.133793      5.829234
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.685472858392
  N      -3.266823     -3.974044      1.623583
  C      -2.864560     -4.865149      0.520497
  C      -2.557022     -6.213398      1.089738
  N      -3.604120     -6.565967      2.074651
  C      -4.842392     -6.975506      1.344351
  C      -6.085723     -6.893143      2.200597
  N      -6.075644     -5.637445      2.953374
  Mo     -4.084179     -4.666327      3.404375
  N      -2.567248     -5.782939      4.479816
  C      -2.066036     -7.043256      3.930904
  C      -3.054281     -7.644681      2.942536
  H      -1.871338     -7.768943      4.736889
  H      -1.100205     -6.858535      3.426393
  H      -3.880689     -8.141765      3.455861
  H      -2.551763     -8.389005      2.302238
  H      -6.970471     -6.918976      1.543634
  H      -6.152762     -7.776157      2.862268
  H      -4.959068     -6.281196      0.503944
  H      -4.698321     -7.993599      0.946586
  H      -1.974852     -4.454204      0.022912
  H      -3.666064     -4.926935     -0.234268
  H      -1.589889     -6.181558      1.604755
  H      -2.514881     -6.990192      0.308330
  C      -3.165686     -2.643702      1.293552
  C      -3.353732     -2.255531     -0.064901
  C      -3.297025     -0.939143     -0.461121
  C      -3.005592      0.042437      0.500686
  F      -2.980632      1.331438      0.107354
  C      -2.773791     -0.267665      1.814781
  C      -2.830755     -1.615323      2.252939
  C      -2.522660     -1.981794      3.589425
  O      -2.905738     -3.153330      4.052748
  C      -1.720118     -1.194264      4.514533
  F      -1.688807     -1.790880      5.742373
  S      -0.851594      0.169914      4.293292
  C      -7.242474     -5.212133      3.513234
  C      -8.235370     -6.154477      3.904437
  C      -9.406017     -5.762358      4.532963
  C      -9.615333     -4.400742      4.775089
  F     -10.743326     -4.022116      5.418015
  C      -8.709913     -3.439135      4.386862
  C      -7.516497     -3.811082      3.731907
  C      -6.592992     -2.834425      3.221446
  O      -5.375617     -3.169617      2.958302
  C      -6.941589     -1.460432      2.837706
  F      -5.823719     -0.779532      2.456016
  S      -8.385341     -0.723053      2.727003
  C      -1.977631     -5.290557      5.607873
  C      -0.623378     -5.616752      5.883530
  C       0.046615     -5.119978      6.986225
  C      -0.656642     -4.293858      7.865087
  F      -0.004557     -3.771234      8.926679
  C      -1.982712     -3.976360      7.676105
  C      -2.699272     -4.468862      6.563637
  C      -4.113833     -4.172945      6.443181
  O      -4.780903     -4.316769      5.336692
  C      -5.004074     -3.813493      7.559086
  F      -6.258771     -3.542694      7.084317
  S      -4.764006     -3.740632      9.166286
  H      -3.621265     -3.004607     -0.805892
  H      -3.503971     -0.649848     -1.492071
  H      -2.565810      0.527574      2.525684
  H      -8.062785     -7.217296      3.738357
  H     -10.148314     -6.493656      4.855704
  H      -8.917423     -2.392979      4.597749
  H      -0.071772     -6.226726      5.170667
  H       1.102126     -5.333683      7.156798
  H      -2.471128     -3.316831      8.388096
  N      -4.792062     -6.547937      4.672394
  N      -5.302353     -7.164360      5.683391
  H      -4.775047     -7.896637      6.183164
  H      -6.310138     -7.065969      5.907990
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.691565195998
  N      -3.270528     -3.963260      1.629971
  C      -2.880018     -4.860372      0.528068
  C      -2.562701     -6.205211      1.096869
  N      -3.604507     -6.569077      2.083616
  C      -4.837764     -6.984018      1.351453
  C      -6.083398     -6.902628      2.202525
  N      -6.084062     -5.640723      2.939993
  Mo     -4.080146     -4.672514      3.409454
  N      -2.563278     -5.781495      4.466033
  C      -2.056533     -7.041617      3.922014
  C      -3.043408     -7.646995      2.941314
  H      -1.855528     -7.768964      4.725236
  H      -1.089615     -6.858149      3.418776
  H      -3.862165     -8.152805      3.455005
  H      -2.537196     -8.385048      2.295745
  H      -6.960787     -6.942559      1.535727
  H      -6.156516     -7.781392      2.868656
  H      -4.949439     -6.293902      0.507119
  H      -4.692249     -8.001645      0.953087
  H      -1.995539     -4.453044      0.018701
  H      -3.687409     -4.926129     -0.219793
  H      -1.593800     -6.171246      1.607845
  H      -2.517599     -6.980864      0.314674
  C      -3.161610     -2.635307      1.288953
  C      -3.325908     -2.253333     -0.076398
  C      -3.263724     -0.940276     -0.481127
  C      -2.990575      0.048791      0.477816
  F      -2.962290      1.335617      0.076347
  C      -2.780418     -0.253634      1.797162
  C      -2.840630     -1.598379      2.241393
  C      -2.551744     -1.960831      3.586138
  O      -2.934033     -3.123252      4.050432
  C      -1.774153     -1.158469      4.524161
  F      -1.771855     -1.740042      5.759104
  S      -0.904850      0.207114      4.312653
  C      -7.250066     -5.220551      3.493953
  C      -8.258756     -6.160851      3.860212
  C      -9.426462     -5.770552      4.487995
  C      -9.625800     -4.411686      4.762317
  F     -10.753058     -4.040999      5.411736
  C      -8.712444     -3.450838      4.397427
  C      -7.520223     -3.819738      3.736227
  C      -6.593977     -2.842911      3.236548
  O      -5.380005     -3.173039      2.963651
  C      -6.945998     -1.460322      2.872479
  F      -5.828918     -0.769710      2.512998
  S      -8.391249     -0.723628      2.764879
  C      -1.971066     -5.296626      5.599432
  C      -0.624937     -5.649048      5.885756
  C       0.051414     -5.159400      6.986610
  C      -0.634762     -4.312084      7.859574
  F       0.025796     -3.792866      8.916512
  C      -1.954548     -3.974727      7.666535
  C      -2.677270     -4.465098      6.556280
  C      -4.088361     -4.160821      6.435395
  O      -4.758654     -4.304989      5.342634
  C      -4.967265     -3.781437      7.564960
  F      -6.215609     -3.489466      7.100502
  S      -4.721390     -3.722617      9.171543
  H      -3.583550     -3.005805     -0.816465
  H      -3.456347     -0.658330     -1.516370
  H      -2.583998      0.545096      2.506840
  H      -8.095147     -7.220372      3.668861
  H     -10.178259     -6.500630      4.789838
  H      -8.913654     -2.407639      4.626229
  H      -0.083708     -6.274162      5.178734
  H       1.101828     -5.393236      7.160021
  H      -2.431629     -3.303509      8.374155
  N      -4.804817     -6.597928      4.706439
  N      -5.326000     -7.169698      5.731286
  H      -4.821871     -7.913095      6.234458
  H      -6.315024     -7.007983      5.984432
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.697732043504
  N      -3.270418     -3.954112      1.636639
  C      -2.890346     -4.856368      0.535807
  C      -2.566535     -6.199650      1.103055
  N      -3.606658     -6.573926      2.090044
  C      -4.834156     -6.994097      1.354363
  C      -6.078926     -6.911093      2.204321
  N      -6.082805     -5.642670      2.925783
  Mo     -4.072127     -4.682009      3.410392
  N      -2.572135     -5.779516      4.442796
  C      -2.056309     -7.043964      3.912987
  C      -3.042089     -7.654142      2.938353
  H      -1.853137     -7.767135      4.719303
  H      -1.086777     -6.864407      3.413826
  H      -3.856815     -8.162736      3.454534
  H      -2.535731     -8.390057      2.289986
  H      -6.951994     -6.964610      1.531789
  H      -6.156485     -7.784146      2.877289
  H      -4.944161     -6.309580      0.505552
  H      -4.688119     -8.011849      0.956225
  H      -2.008849     -4.454802      0.016711
  H      -3.702472     -4.923407     -0.206880
  H      -1.596169     -6.165362      1.610827
  H      -2.518504     -6.972916      0.318491
  C      -3.154199     -2.628209      1.286410
  C      -3.291566     -2.250636     -0.084383
  C      -3.222109     -0.939803     -0.494835
  C      -2.969377      0.055736      0.462708
  F      -2.935086      1.340832      0.055544
  C      -2.784988     -0.240883      1.787688
  C      -2.850872     -1.582563      2.234603
  C      -2.587090     -1.941823      3.589455
  O      -2.968019     -3.097521      4.048348
  C      -1.840883     -1.123025      4.541543
  F      -1.870991     -1.690534      5.783075
  S      -0.973108      0.246676      4.342871
  C      -7.247194     -5.227180      3.477463
  C      -8.271122     -6.164248      3.821905
  C      -9.433972     -5.775528      4.452846
  C      -9.624219     -4.420241      4.759555
  F     -10.749142     -4.059121      5.418979
  C      -8.703890     -3.461043      4.414780
  C      -7.514342     -3.827384      3.744713
  C      -6.586056     -2.851017      3.252496
  O      -5.375865     -3.175303      2.965394
  C      -6.943337     -1.460426      2.909519
  F      -5.829179     -0.761383      2.564690
  S      -8.390919     -0.725614      2.804075
  C      -1.974359     -5.300101      5.582739
  C      -0.634113     -5.671480      5.874349
  C       0.050152     -5.185121      6.970842
  C      -0.617575     -4.318907      7.840612
  F       0.053942     -3.801026      8.889478
  C      -1.933193     -3.966959      7.647818
  C      -2.662419     -4.459574      6.542577
  C      -4.071914     -4.152711      6.418644
  O      -4.736569     -4.300912      5.335391
  C      -4.943816     -3.755028      7.558147
  F      -6.181091     -3.438988      7.094569
  S      -4.696159     -3.706201      9.164867
  H      -3.536570     -3.004699     -0.827023
  H      -3.396165     -0.663936     -1.534845
  H      -2.601936      0.560383      2.498110
  H      -8.116723     -7.220463      3.607941
  H     -10.193947     -6.504228      4.737352
  H      -8.897370     -2.420885      4.662450
  H      -0.101038     -6.309068      5.172866
  H       1.096912     -5.435529      7.143400
  H      -2.399314     -3.284564      8.351462
  N      -4.820232     -6.664065      4.754725
  N      -5.348859     -7.184245      5.789488
  H      -4.867385     -7.937098      6.303341
  H      -6.322771     -6.968753      6.062404
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.703904604211
  N      -3.264592     -3.946868      1.638795
  C      -2.893369     -4.853683      0.539066
  C      -2.566207     -6.196430      1.105061
  N      -3.607193     -6.577678      2.091404
  C      -4.829622     -7.001897      1.352130
  C      -6.070292     -6.914518      2.205450
  N      -6.071079     -5.640616      2.912678
  Mo     -4.059799     -4.692230      3.405472
  N      -2.588733     -5.774905      4.414546
  C      -2.062325     -7.046127      3.903951
  C      -3.045552     -7.661412      2.932761
  H      -1.861957     -7.760050      4.718470
  H      -1.089467     -6.871286      3.410765
  H      -3.859988     -8.167468      3.452455
  H      -2.541249     -8.398330      2.284095
  H      -6.943470     -6.979295      1.533311
  H      -6.148235     -7.780566      2.887636
  H      -4.940708     -6.323133      0.498916
  H      -4.683446     -8.020435      0.955992
  H      -2.013393     -4.458578      0.012165
  H      -3.709661     -4.920661     -0.199361
  H      -1.595002     -6.162690      1.610949
  H      -2.516339     -6.967656      0.318409
  C      -3.144699     -2.623243      1.282376
  C      -3.258882     -2.249771     -0.092016
  C      -3.186067     -0.940154     -0.506174
  C      -2.954665      0.061586      0.450188
  F      -2.918611      1.345415      0.038527
  C      -2.793124     -0.229524      1.779735
  C      -2.860146     -1.569079      2.228537
  C      -2.618886     -1.924388      3.591178
  O      -2.998309     -3.078029      4.043725
  C      -1.903495     -1.090861      4.555367
  F      -1.966115     -1.647660      5.801589
  S      -1.039417      0.284388      4.372055
  C      -7.232437     -5.227979      3.466227
  C      -8.267665     -6.162094      3.794370
  C      -9.424886     -5.775006      4.432681
  C      -9.607341     -4.423715      4.767400
  F     -10.728204     -4.071875      5.438827
  C      -8.682321     -3.466060      4.436311
  C      -7.497227     -3.830273      3.755411
  C      -6.570104     -2.854739      3.264185
  O      -5.364440     -3.173065      2.960249
  C      -6.934150     -1.458105      2.938760
  F      -5.823456     -0.749689      2.608084
  S      -8.384006     -0.725748      2.843914
  C      -1.985322     -5.300934      5.562550
  C      -0.649086     -5.684260      5.854982
  C       0.040877     -5.202269      6.949881
  C      -0.613352     -4.326704      7.820790
  F       0.066279     -3.813060      8.864664
  C      -1.927185     -3.965990      7.630117
  C      -2.659163     -4.458440      6.527506
  C      -4.068300     -4.152280      6.398682
  O      -4.721314     -4.304650      5.316314
  C      -4.939225     -3.741307      7.540522
  F      -6.167901     -3.412554      7.069814
  S      -4.696054     -3.709399      9.148567
  H      -3.490347     -3.004685     -0.838244
  H      -3.343687     -0.669808     -1.550303
  H      -2.625440      0.574586      2.490720
  H      -8.121920     -7.215389      3.561958
  H     -10.190320     -6.502727      4.705613
  H      -8.867944     -2.428558      4.700489
  H      -0.119332     -6.327716      5.156830
  H       1.085273     -5.464288      7.120362
  H      -2.387341     -3.278598      8.332827
  N      -4.836829     -6.736794      4.817512
  N      -5.366976     -7.200311      5.860795
  H      -4.908976     -7.959180      6.394168
  H      -6.327839     -6.935458      6.149597
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.710251989351
  N      -3.254577     -3.941485      1.634233
  C      -2.890138     -4.851886      0.535515
  C      -2.562504     -6.194649      1.101022
  N      -3.606363     -6.579341      2.086244
  C      -4.825047     -7.006238      1.344451
  C      -6.057952     -6.912827      2.206349
  N      -6.051282     -5.634832      2.901916
  Mo     -4.046450     -4.702688      3.394496
  N      -2.610104     -5.768774      4.384539
  C      -2.073173     -7.047387      3.893896
  C      -3.052382     -7.666841      2.923759
  H      -1.880002     -7.748870      4.719696
  H      -1.096875     -6.877305      3.407417
  H      -3.869759     -8.166107      3.447433
  H      -2.551520     -8.406915      2.276741
  H      -6.936010     -6.986020      1.541207
  H      -6.130849     -7.771143      2.899408
  H      -4.939868     -6.332818      0.487399
  H      -4.679037     -8.026090      0.951939
  H      -2.010733     -4.462623      0.002901
  H      -3.709936     -4.918159     -0.199488
  H      -1.591280     -6.161801      1.606760
  H      -2.511666     -6.964660      0.313102
  C      -3.133582     -2.619614      1.276586
  C      -3.229220     -2.247793     -0.099375
  C      -3.154697     -0.938020     -0.513882
  C      -2.941343      0.067596      0.442688
  F      -2.904967      1.351062      0.028811
  C      -2.798185     -0.220390      1.774891
  C      -2.865274     -1.559537      2.224084
  C      -2.641934     -1.911118      3.590170
  O      -3.021442     -3.067052      4.037296
  C      -1.952609     -1.068218      4.564690
  F      -2.042701     -1.621372      5.812458
  S      -1.092180      0.311617      4.397759
  C      -7.208870     -5.223949      3.462141
  C      -8.249016     -6.157398      3.780332
  C      -9.400535     -5.773793      4.430648
  C      -9.577288     -4.427037      4.788389
  F     -10.691910     -4.084419      5.474424
  C      -8.651403     -3.468994      4.463480
  C      -7.472838     -3.829736      3.768786
  C      -6.551645     -2.853811      3.271100
  O      -5.351457     -3.165482      2.948380
  C      -6.924350     -1.453200      2.958251
  F      -5.818690     -0.738545      2.628785
  S      -8.377305     -0.728465      2.871574
  C      -2.002310     -5.299754      5.541725
  C      -0.667855     -5.687047      5.831066
  C       0.025182     -5.208273      6.926592
  C      -0.622444     -4.331787      7.800757
  F       0.061658     -3.822049      8.842327
  C      -1.937087     -3.969380      7.613596
  C      -2.668649     -4.461700      6.512178
  C      -4.078505     -4.160912      6.379525
  O      -4.716989     -4.317085      5.289233
  C      -4.954317     -3.745224      7.515251
  F      -6.175730     -3.403519      7.031381
  S      -4.718469     -3.727636      9.125055
  H      -3.448599     -3.001703     -0.850395
  H      -3.298851     -0.670742     -1.560941
  H      -2.643997      0.585574      2.486956
  H      -8.110064     -7.208128      3.533619
  H     -10.167420     -6.502363      4.698135
  H      -8.830509     -2.433922      4.741466
  H      -0.136256     -6.330060      5.134326
  H       1.068937     -5.475228      7.094325
  H      -2.396923     -3.282415      8.317320
  N      -4.858726     -6.812155      4.890406
  N      -5.384765     -7.214316      5.941942
  H      -4.953756     -7.976663      6.502338
  H      -6.334364     -6.903342      6.241756
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.716726569951
  N      -3.240390     -3.937733      1.619750
  C      -2.881204     -4.850631      0.521927
  C      -2.555501     -6.193118      1.088853
  N      -3.603653     -6.576947      2.072838
  C      -4.820528     -7.005392      1.330744
  C      -6.041162     -6.905786      2.207414
  N      -6.024426     -5.624389      2.893850
  Mo     -4.034547     -4.710669      3.376867
  N      -2.630167     -5.762054      4.357018
  C      -2.085855     -7.047484      3.882592
  C      -3.060282     -7.667918      2.910706
  H      -1.904593     -7.735578      4.720789
  H      -1.106150     -6.882542      3.402779
  H      -3.883152     -8.157088      3.438502
  H      -2.563922     -8.412379      2.266356
  H      -6.929361     -6.984810      1.556850
  H      -6.101323     -7.756077      2.912185
  H      -4.942092     -6.336586      0.470758
  H      -4.674995     -8.027091      0.943510
  H      -2.001959     -4.465990     -0.014777
  H      -3.704113     -4.916025     -0.210125
  H      -1.585227     -6.160724      1.596509
  H      -2.504186     -6.963522      0.301309
  C      -3.119644     -2.617155      1.265762
  C      -3.202482     -2.245533     -0.110210
  C      -3.127049     -0.934692     -0.522896
  C      -2.926330      0.072321      0.435101
  F      -2.890217      1.356097      0.020529
  C      -2.795564     -0.214470      1.768087
  C      -2.862522     -1.554933      2.217549
  C      -2.650946     -1.901850      3.582322
  O      -3.034135     -3.063126      4.028472
  C      -1.980360     -1.055448      4.564907
  F      -2.094346     -1.608265      5.812689
  S      -1.121283      0.325740      4.412093
  C      -7.178544     -5.215385      3.467006
  C      -8.214734     -6.152162      3.782733
  C      -9.360988     -5.775408      4.450309
  C      -9.535068     -4.433706      4.824717
  F     -10.640748     -4.099914      5.528438
  C      -8.613703     -3.471688      4.497051
  C      -7.444005     -3.826433      3.785377
  C      -6.535820     -2.846857      3.272739
  O      -5.342430     -3.150298      2.929331
  C      -6.921742     -1.444856      2.967549
  F      -5.822857     -0.720900      2.638417
  S      -8.379667     -0.734802      2.897389
  C      -2.021915     -5.297475      5.523814
  C      -0.687290     -5.680521      5.808198
  C       0.004096     -5.203826      6.907873
  C      -0.646868     -4.335348      7.785898
  F       0.035813     -3.828198      8.829541
  C      -1.964552     -3.978974      7.601757
  C      -2.691673     -4.470721      6.498609
  C      -4.102829     -4.179436      6.364384
  O      -4.726972     -4.336990      5.257901
  C      -4.988374     -3.770102      7.484606
  F      -6.207863     -3.423816      6.984993
  S      -4.766852     -3.777285      9.097083
  H      -3.413048     -2.997544     -0.865838
  H      -3.261637     -0.668252     -1.571746
  H      -2.650962      0.592496      2.481271
  H      -8.079346     -7.200839      3.526442
  H     -10.123940     -6.507952      4.719057
  H      -8.789155     -2.438635      4.785267
  H      -0.148109     -6.316663      5.111191
  H       1.048806     -5.468353      7.074336
  H      -2.430878     -3.298191      8.307877
  N      -4.889357     -6.880281      4.965617
  N      -5.408289     -7.217238      6.027207
  H      -5.010222     -7.979913      6.621864
  H      -6.346368     -6.858641      6.333472
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.722958520415
  N      -3.223864     -3.935075      1.596335
  C      -2.869399     -4.849572      0.499263
  C      -2.547232     -6.191505      1.069572
  N      -3.600106     -6.570954      2.051807
  C      -4.817311     -6.998985      1.311393
  C      -6.022436     -6.895635      2.206550
  N      -5.994740     -5.611559      2.887406
  Mo     -4.026201     -4.716703      3.354503
  N      -2.642523     -5.760735      4.335874
  C      -2.097362     -7.051197      3.869777
  C      -3.068494     -7.665715      2.893700
  H      -1.931890     -7.729306      4.718140
  H      -1.114190     -6.892446      3.395924
  H      -3.898371     -8.141983      3.424684
  H      -2.578088     -8.415002      2.251309
  H      -6.924130     -6.978375      1.575956
  H      -6.063314     -7.738816      2.921273
  H      -4.946382     -6.332683      0.450349
  H      -4.673050     -8.022491      0.929261
  H      -1.990108     -4.468660     -0.040278
  H      -3.694806     -4.913884     -0.230394
  H      -1.578887     -6.159452      1.581224
  H      -2.495535     -6.963776      0.283984
  C      -3.103382     -2.614476      1.249921
  C      -3.177056     -2.240099     -0.125263
  C      -3.100436     -0.927585     -0.533783
  C      -2.907924      0.077488      0.428003
  F      -2.871828      1.362566      0.015315
  C      -2.785636     -0.211348      1.760112
  C      -2.853484     -1.554803      2.208811
  C      -2.649366     -1.897817      3.569559
  O      -3.039088     -3.063765      4.019268
  C      -1.990205     -1.053772      4.560058
  F      -2.123705     -1.608221      5.806424
  S      -1.126963      0.323793      4.418505
  C      -7.146274     -5.205962      3.478504
  C      -8.171352     -6.149459      3.797096
  C      -9.312025     -5.783337      4.485944
  C      -9.485970     -4.447280      4.872917
  F     -10.580119     -4.122104      5.597397
  C      -8.574193     -3.477659      4.536241
  C      -7.415231     -3.823156      3.804686
  C      -6.526057     -2.835726      3.271580
  O      -5.341300     -3.129056      2.906035
  C      -6.929230     -1.433835      2.970548
  F      -5.839218     -0.701992      2.632181
  S      -8.394652     -0.747489      2.909711
  C      -2.039383     -5.298353      5.510601
  C      -0.702315     -5.667357      5.790561
  C      -0.018339     -5.189564      6.896798
  C      -0.683235     -4.335968      7.777237
  F      -0.009067     -3.827555      8.826927
  C      -2.005416     -3.994061      7.593752
  C      -2.724180     -4.486973      6.485953
  C      -4.136419     -4.207142      6.352238
  O      -4.750318     -4.362505      5.227955
  C      -5.029397     -3.811201      7.454307
  F      -6.248849     -3.451075      6.946627
  S      -4.818764     -3.843090      9.068795
  H      -3.381648     -2.989363     -0.885219
  H      -3.227948     -0.659019     -1.583187
  H      -2.647449      0.594917      2.475556
  H      -8.036444     -7.196305      3.534456
  H     -10.066105     -6.522964      4.760493
  H      -8.748864     -2.446989      4.833462
  H      -0.151015     -6.291781      5.092380
  H       1.028615     -5.443886      7.064903
  H      -2.484420     -3.323873      8.302122
  N      -4.930726     -6.938266      5.037247
  N      -5.441670     -7.202784      6.114121
  H      -5.080349     -7.958140      6.748445
  H      -6.364937     -6.794054      6.419427
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.728356068282
  N      -3.206912     -3.933435      1.569444
  C      -2.857361     -4.849191      0.473380
  C      -2.538775     -6.190825      1.048536
  N      -3.595926     -6.563994      2.028431
  C      -4.815051     -6.989801      1.290885
  C      -6.004265     -6.886006      2.204415
  N      -5.964107     -5.599788      2.882604
  Mo     -4.019652     -4.721907      3.330190
  N      -2.648126     -5.766630      4.320147
  C      -2.106418     -7.060150      3.857819
  C      -3.076945     -7.663198      2.876804
  H      -1.958218     -7.733343      4.712906
  H      -1.119176     -6.908532      3.390184
  H      -3.914256     -8.124125      3.409697
  H      -2.593995     -8.418455      2.236110
  H      -6.919784     -6.971686      1.595206
  H      -6.023535     -7.723182      2.926310
  H      -4.949868     -6.323522      0.430757
  H      -4.673477     -8.014694      0.912009
  H      -1.977888     -4.471969     -0.068465
  H      -3.684473     -4.912597     -0.254547
  H      -1.572878     -6.159025      1.565180
  H      -2.486369     -6.965810      0.265825
  C      -3.086357     -2.611301      1.230698
  C      -3.150734     -2.231020     -0.143572
  C      -3.072402     -0.916676     -0.546383
  C      -2.887424      0.084061      0.421325
  F      -2.850875      1.371343      0.013536
  C      -2.773643     -0.210174      1.752082
  C      -2.843801     -1.556929      2.197387
  C      -2.647109     -1.898993      3.556431
  O      -3.043055     -3.064703      4.010421
  C      -1.995055     -1.058313      4.554761
  F      -2.144878     -1.610553      5.800123
  S      -1.126364      0.314803      4.419715
  C      -7.113937     -5.199278      3.492743
  C      -8.126828     -6.148741      3.819009
  C      -9.260843     -5.792487      4.527629
  C      -9.436663     -4.460566      4.921240
  F     -10.519581     -4.141459      5.664498
  C      -8.536422     -3.483357      4.571530
  C      -7.387625     -3.821042      3.822343
  C      -6.519035     -2.824602      3.267264
  O      -5.343567     -3.106049      2.880030
  C      -6.945420     -1.424276      2.968704
  F      -5.866436     -0.677425      2.633030
  S      -8.421594     -0.766972      2.922020
  C      -2.054353     -5.303074      5.499809
  C      -0.713520     -5.652846      5.776777
  C      -0.039549     -5.172028      6.888952
  C      -0.722077     -4.334472      7.770634
  F      -0.059593     -3.821687      8.827029
  C      -2.048418     -4.010423      7.585919
  C      -2.758392     -4.506571      6.472454
  C      -4.171609     -4.236886      6.336515
  O      -4.777852     -4.387795      5.199853
  C      -5.069071     -3.856080      7.426125
  F      -6.289956     -3.485418      6.920169
  S      -4.873472     -3.922870      9.043272
  H      -3.349329     -2.977377     -0.907819
  H      -3.192452     -0.643737     -1.595511
  H      -2.641718      0.593415      2.471791
  H      -7.991370     -7.194588      3.554283
  H     -10.004415     -6.539404      4.810515
  H      -8.712124     -2.454504      4.874332
  H      -0.150727     -6.264973      5.076460
  H       1.009931     -5.412882      7.060035
  H      -2.540353     -3.351199      8.295590
  N      -4.978016     -6.989007      5.105268
  N      -5.478779     -7.176041      6.199572
  H      -5.146145     -7.912556      6.872795
  H      -6.381294     -6.717378      6.498132
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.732802398163
  N      -3.190447     -3.930992      1.544844
  C      -2.846090     -4.847014      0.449175
  C      -2.531008     -6.189448      1.028441
  N      -3.592174     -6.556374      2.005334
  C      -4.814446     -6.978518      1.271104
  C      -5.989122     -6.877367      2.201834
  N      -5.934410     -5.589774      2.880100
  Mo     -4.013877     -4.725879      3.305654
  N      -2.651892     -5.776820      4.306394
  C      -2.114806     -7.071667      3.846113
  C      -3.087203     -7.660944      2.860596
  H      -1.982995     -7.744525      4.704483
  H      -1.123183     -6.927425      3.385059
  H      -3.932160     -8.105520      3.394929
  H      -2.613121     -8.423459      2.221893
  H      -6.917598     -6.964918      1.613215
  H      -5.987812     -7.710088      2.928454
  H      -4.953416     -6.309462      0.414008
  H      -4.676757     -8.003903      0.892272
  H      -1.966081     -4.473480     -0.094425
  H      -3.674205     -4.909042     -0.277784
  H      -1.567732     -6.157965      1.550355
  H      -2.477278     -6.966715      0.248189
  C      -3.069471     -2.606608      1.212996
  C      -3.123470     -2.219017     -0.160123
  C      -3.043831     -0.902809     -0.556615
  C      -2.868584      0.092874      0.418041
  F      -2.832356      1.382868      0.017416
  C      -2.764442     -0.208636      1.747860
  C      -2.836252     -1.558058      2.186906
  C      -2.648859     -1.902877      3.547827
  O      -3.050223     -3.063855      4.003320
  C      -2.001706     -1.064619      4.553731
  F      -2.163512     -1.613868      5.797529
  S      -1.123897      0.303038      4.422821
  C      -7.082579     -5.196224      3.508825
  C      -8.083155     -6.150655      3.848489
  C      -9.209522     -5.802534      4.574509
  C      -9.389544     -4.472667      4.969207
  F     -10.461834     -4.158385      5.729819
  C      -8.502321     -3.488691      4.602414
  C      -7.363058     -3.820245      3.836803
  C      -6.514040     -2.815863      3.258304
  O      -5.346573     -3.084152      2.851640
  C      -6.965095     -1.418371      2.957011
  F      -5.898196     -0.660251      2.615874
  S      -8.454198     -0.793649      2.899058
  C      -2.068983     -5.310304      5.489067
  C      -0.723909     -5.641120      5.765381
  C      -0.060759     -5.158177      6.882834
  C      -0.760326     -4.335707      7.766459
  F      -0.110223     -3.819767      8.829941
  C      -2.089574     -4.028182      7.578737
  C      -2.790073     -4.526531      6.458240
  C      -4.203418     -4.264596      6.315350
  O      -4.803321     -4.409711      5.173278
  C      -5.101106     -3.896193      7.403304
  F      -6.317911     -3.500122      6.906829
  S      -4.914127     -3.991269      9.023045
  H      -3.314420     -2.963131     -0.928586
  H      -3.155063     -0.624604     -1.605229
  H      -2.640764      0.591121      2.473261
  H      -7.945338     -7.196547      3.586213
  H      -9.941571     -6.556362      4.868896
  H      -8.680312     -2.461364      4.908238
  H      -0.152445     -6.242306      5.062049
  H       0.990837     -5.386443      7.057604
  H      -2.592856     -3.379412      8.290098
  N      -5.026105     -7.039016      5.166023
  N      -5.515182     -7.149595      6.276508
  H      -5.196221     -7.859426      6.984676
  H      -6.394054     -6.643634      6.567221
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.735451253381
  N      -3.176016     -3.927253      1.533277
  C      -2.838107     -4.845928      0.438008
  C      -2.526690     -6.189056      1.019524
  N      -3.592517     -6.550976      1.993335
  C      -4.817229     -6.968637      1.260578
  C      -5.981450     -6.870378      2.203473
  N      -5.914838     -5.582738      2.882177
  Mo     -4.009214     -4.723680      3.289185
  N      -2.664134     -5.777115      4.293550
  C      -2.127909     -7.074862      3.840014
  C      -3.102535     -7.658404      2.854224
  H      -2.005617     -7.745800      4.701014
  H      -1.133536     -6.936769      3.383519
  H      -3.954117     -8.087018      3.390776
  H      -2.637685     -8.430526      2.220654
  H      -6.917992     -6.959349      1.629238
  H      -5.966461     -7.700283      2.932532
  H      -4.959404     -6.294787      0.407839
  H      -4.683239     -7.992913      0.877445
  H      -1.957438     -4.477449     -0.108155
  H      -3.667625     -4.906500     -0.287627
  H      -1.565683     -6.157342      1.545730
  H      -2.471149     -6.968043      0.241112
  C      -3.052007     -2.602466      1.203136
  C      -3.094199     -2.213036     -0.169606
  C      -3.011329     -0.896206     -0.564173
  C      -2.846232      0.098615      0.412901
  F      -2.808913      1.389451      0.014841
  C      -2.753125     -0.204824      1.743437
  C      -2.827914     -1.554301      2.179626
  C      -2.653909     -1.899031      3.544007
  O      -3.064928     -3.054598      3.999007
  C      -2.011415     -1.059714      4.553223
  F      -2.189604     -1.601963      5.797290
  S      -1.124168      0.302828      4.425062
  C      -7.059122     -5.192195      3.524744
  C      -8.050793     -6.147717      3.882429
  C      -9.171711     -5.799174      4.616908
  C      -9.356576     -4.467141      5.001043
  F     -10.422979     -4.151733      5.768890
  C      -8.478901     -3.481732      4.615238
  C      -7.345104     -3.815329      3.843319
  C      -6.508851     -2.808957      3.247201
  O      -5.345922     -3.067039      2.827562
  C      -6.981201     -1.416584      2.941277
  F      -5.923159     -0.636663      2.627972
  S      -8.480638     -0.820126      2.872331
  C      -2.084588     -5.307233      5.477937
  C      -0.736313     -5.626866      5.751740
  C      -0.077155     -5.142802      6.870463
  C      -0.782585     -4.327955      7.757024
  F      -0.136022     -3.810813      8.821679
  C      -2.113373     -4.028646      7.569651
  C      -2.809990     -4.528754      6.447066
  C      -4.223015     -4.268994      6.295181
  O      -4.815747     -4.412364      5.150966
  C      -5.125298     -3.906864      7.382821
  F      -6.334151     -3.496175      6.882509
  S      -4.960031     -4.044104      9.002821
  H      -3.277143     -2.956781     -0.940515
  H      -3.112083     -0.616927     -1.613559
  H      -2.637959      0.593964      2.471298
  H      -7.910324     -7.195491      3.629259
  H      -9.896325     -6.554847      4.924325
  H      -8.658631     -2.452694      4.915052
  H      -0.161818     -6.222557      5.046254
  H       0.975912     -5.364417      7.044921
  H      -2.620119     -3.384064      8.282051
  N      -5.061110     -7.067613      5.222160
  N      -5.556041     -7.235708      6.314281
  H      -5.177016     -7.908925      7.028015
  H      -6.417543     -6.723883      6.640852
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.737976992165
  N      -3.154668     -3.920224      1.516441
  C      -2.826125     -4.840932      0.420092
  C      -2.522074     -6.187067      1.002857
  N      -3.592406     -6.540590      1.973223
  C      -4.824030     -6.952608      1.247611
  C      -5.972005     -6.859880      2.210735
  N      -5.887733     -5.570673      2.890325
  Mo     -4.004610     -4.712187      3.265868
  N      -2.668812     -5.777480      4.284313
  C      -2.139859     -7.076530      3.832192
  C      -3.120352     -7.649579      2.845453
  H      -2.030373     -7.749332      4.693789
  H      -1.142496     -6.947857      3.379746
  H      -3.980381     -8.056256      3.386629
  H      -2.669211     -8.435451      2.219005
  H      -6.922204     -6.949132      1.660758
  H      -5.934783     -7.686773      2.942079
  H      -4.973742     -6.270814      0.402543
  H      -4.695696     -7.975435      0.858558
  H      -1.944282     -4.478587     -0.128450
  H      -3.657387     -4.897142     -0.303815
  H      -1.564245     -6.155324      1.535098
  H      -2.464714     -6.967951      0.226652
  C      -3.028139     -2.593757      1.189728
  C      -3.061820     -2.201219     -0.181733
  C      -2.977132     -0.883308     -0.573388
  C      -2.821412      0.108754      0.407274
  F      -2.784670      1.401184      0.014457
  C      -2.736345     -0.198805      1.738140
  C      -2.812752     -1.548481      2.169392
  C      -2.651710     -1.894031      3.537729
  O      -3.078330     -3.039973      3.994709
  C      -2.007355     -1.055174      4.547469
  F      -2.199776     -1.587388      5.792450
  S      -1.101573      0.296224      4.415852
  C      -7.028078     -5.187297      3.554401
  C      -7.998570     -6.147382      3.946612
  C      -9.113425     -5.799684      4.692341
  C      -9.311144     -4.463009      5.050398
  F     -10.369195     -4.144132      5.827788
  C      -8.452678     -3.473435      4.628621
  C      -7.326717     -3.809121      3.847989
  C      -6.511150     -2.799237      3.221864
  O      -5.352117     -3.041752      2.789282
  C      -7.013071     -1.417359      2.901055
  F      -5.968884     -0.616217      2.599359
  S      -8.529298     -0.871411      2.774381
  C      -2.097848     -5.304059      5.467608
  C      -0.745404     -5.609138      5.742078
  C      -0.096284     -5.125650      6.865333
  C      -0.815233     -4.325656      7.756642
  F      -0.178346     -3.810734      8.828144
  C      -2.147320     -4.038677      7.566417
  C      -2.834296     -4.536488      6.435917
  C      -4.245837     -4.282746      6.272763
  O      -4.835821     -4.416184      5.129172
  C      -5.149176     -3.935417      7.368461
  F      -6.343435     -3.482587      6.875461
  S      -4.996830     -4.123223      8.986100
  H      -3.237521     -2.945145     -0.954186
  H      -3.068477     -0.601343     -1.622793
  H      -2.629407      0.597940      2.469289
  H      -7.847093     -7.198682      3.713841
  H      -9.822268     -6.559768      5.025190
  H      -8.640245     -2.441482      4.913733
  H      -0.166866     -6.195607      5.031993
  H       0.958423     -5.336458      7.042869
  H      -2.661705     -3.403875      8.282095
  N      -5.106863     -7.084994      5.279548
  N      -5.612540     -7.314321      6.352311
  H      -5.204013     -7.979025      7.057322
  H      -6.489821     -6.839820      6.690155
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.740850629812
  N      -3.137552     -3.912836      1.507188
  C      -2.818632     -4.833690      0.407450
  C      -2.520182     -6.183955      0.986935
  N      -3.592676     -6.533840      1.953811
  C      -4.830297     -6.940608      1.233843
  C      -5.966178     -6.857436      2.212248
  N      -5.871315     -5.569014      2.895971
  Mo     -4.000279     -4.708066      3.246469
  N      -2.668228     -5.782531      4.276558
  C      -2.145493     -7.079957      3.820236
  C      -3.132817     -7.643597      2.833856
  H      -2.043304     -7.757537      4.679305
  H      -1.146824     -6.957635      3.368997
  H      -3.998170     -8.033690      3.380272
  H      -2.694043     -8.439874      2.211806
  H      -6.926042     -6.946294      1.680321
  H      -5.911872     -7.685041      2.941621
  H      -4.986983     -6.248860      0.398085
  H      -4.704957     -7.960322      0.835369
  H      -1.935872     -4.476105     -0.142950
  H      -3.651931     -4.883639     -0.314587
  H      -1.564724     -6.153139      1.523692
  H      -2.461098     -6.964393      0.210535
  C      -3.008288     -2.584723      1.185956
  C      -3.033448     -2.187735     -0.184111
  C      -2.944996     -0.868695     -0.571619
  C      -2.797546      0.119702      0.413244
  F      -2.758916      1.413873      0.026128
  C      -2.721813     -0.192668      1.744174
  C      -2.801315     -1.542878      2.169794
  C      -2.655460     -1.890853      3.541192
  O      -3.096910     -3.029489      3.996660
  C      -2.009534     -1.055085      4.553623
  F      -2.216479     -1.582399      5.797871
  S      -1.084834      0.284782      4.424081
  C      -7.009025     -5.193276      3.576409
  C      -7.959628     -6.156772      4.000639
  C      -9.072034     -5.807664      4.751433
  C      -9.283928     -4.466149      5.080122
  F     -10.338062     -4.141918      5.860329
  C      -8.442549     -3.474595      4.625451
  C      -7.320885     -3.814584      3.842440
  C      -6.521291     -2.803258      3.192688
  O      -5.364404     -3.029557      2.752180
  C      -7.048705     -1.431600      2.857623
  F      -6.016324     -0.607356      2.579532
  S      -8.577189     -0.935102      2.670480
  C      -2.102204     -5.307489      5.456155
  C      -0.745609     -5.601645      5.729601
  C      -0.101983     -5.116346      6.853603
  C      -0.828653     -4.325697      7.749152
  F      -0.195759     -3.810813      8.822749
  C      -2.161660     -4.048468      7.559294
  C      -2.843389     -4.546872      6.425131
  C      -4.252772     -4.300300      6.255846
  O      -4.847216     -4.425009      5.119180
  C      -5.155063     -3.965519      7.365205
  F      -6.334939     -3.475091      6.881787
  S      -5.009165     -4.204531      8.976099
  H      -3.202517     -2.930702     -0.958880
  H      -3.026011     -0.583223     -1.620882
  H      -2.622118      0.601617      2.478770
  H      -7.795009     -7.210916      3.789015
  H      -9.767671     -6.569868      5.106913
  H      -8.639539     -2.439137      4.892109
  H      -0.166800     -6.182064      5.014792
  H       0.954499     -5.317810      7.031417
  H      -2.679323     -3.419120      8.277351
  N      -5.156789     -7.127152      5.323167
  N      -5.656203     -7.299154      6.408913
  H      -5.266777     -7.953863      7.135134
  H      -6.546055     -6.827724      6.718363
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.743003448451
  N      -3.124096     -3.909504      1.503309
  C      -2.817242     -4.830079      0.400208
  C      -2.521377     -6.182556      0.977444
  N      -3.595103     -6.529685      1.942357
  C      -4.834599     -6.931476      1.223954
  C      -5.963122     -6.854807      2.211460
  N      -5.859729     -5.569802      2.901659
  Mo     -4.000345     -4.700203      3.232740
  N      -2.672487     -5.778700      4.269975
  C      -2.148066     -7.073549      3.810087
  C      -3.140817     -7.636743      2.828720
  H      -2.042535     -7.753142      4.667436
  H      -1.151218     -6.950927      3.354747
  H      -4.006420     -8.015268      3.381736
  H      -2.710679     -8.441816      2.212169
  H      -6.928593     -6.939333      1.689475
  H      -5.902546     -7.685529      2.936497
  H      -4.995479     -6.229788      0.397433
  H      -4.712010     -7.946951      0.814310
  H      -1.935978     -4.476427     -0.154917
  H      -3.655066     -4.874908     -0.316675
  H      -1.566951     -6.152089      1.516158
  H      -2.461206     -6.962002      0.200329
  C      -2.993157     -2.580128      1.182792
  C      -3.017155     -2.180460     -0.186281
  C      -2.924843     -0.860701     -0.571485
  C      -2.777334      0.125164      0.415183
  F      -2.736578      1.420389      0.031644
  C      -2.704040     -0.190280      1.745918
  C      -2.787339     -1.540649      2.168386
  C      -2.654900     -1.889346      3.542062
  O      -3.119488     -3.018757      3.996743
  C      -2.004725     -1.061001      4.556409
  F      -2.228640     -1.581570      5.801222
  S      -1.061383      0.266382      4.430850
  C      -6.995913     -5.197440      3.592853
  C      -7.924226     -6.163773      4.050764
  C      -9.035858     -5.813266      4.803602
  C      -9.264206     -4.468345      5.101076
  F     -10.317770     -4.139175      5.879858
  C      -8.440826     -3.475857      4.614658
  C      -7.321358     -3.819059      3.831012
  C      -6.531517     -2.806347      3.165258
  O      -5.374932     -3.023440      2.720929
  C      -7.074478     -1.443357      2.822852
  F      -6.052470     -0.589472      2.602908
  S      -8.604991     -0.984884      2.574054
  C      -2.106520     -5.303728      5.447265
  C      -0.749736     -5.597840      5.722988
  C      -0.109566     -5.112933      6.848483
  C      -0.838807     -4.326432      7.747007
  F      -0.207195     -3.814798      8.822794
  C      -2.171672     -4.051200      7.556559
  C      -2.849227     -4.547374      6.418475
  C      -4.258037     -4.309598      6.246601
  O      -4.852464     -4.426979      5.113353
  C      -5.163144     -3.993607      7.364497
  F      -6.327863     -3.465444      6.891399
  S      -5.031484     -4.301037      8.962227
  H      -3.185897     -2.921670     -0.962600
  H      -3.001887     -0.573113     -1.620321
  H      -2.605798      0.602667      2.482092
  H      -7.745516     -7.219248      3.860312
  H      -9.719079     -6.576053      5.179976
  H      -8.651155     -2.437657      4.858312
  H      -0.170492     -6.175948      5.006504
  H       0.947564     -5.310619      7.026755
  H      -2.690710     -3.424168      8.275688
  N      -5.193341     -7.135787      5.350027
  N      -5.693400     -7.300271      6.433861
  H      -5.280994     -7.915656      7.181903
  H      -6.591544     -6.837806      6.735305
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.745722479372
  N      -3.114980     -3.905258      1.503838
  C      -2.818174     -4.823085      0.395628
  C      -2.526888     -6.179306      0.966565
  N      -3.599266     -6.525259      1.930641
  C      -4.841762     -6.923809      1.216857
  C      -5.964350     -6.855854      2.211930
  N      -5.853371     -5.575769      2.909233
  Mo     -4.001305     -4.689048      3.219787
  N      -2.667500     -5.775976      4.268976
  C      -2.143379     -7.064650      3.797808
  C      -3.143601     -7.626880      2.822708
  H      -2.030104     -7.751130      4.649227
  H      -1.149842     -6.940227      3.334951
  H      -4.006130     -7.998988      3.383654
  H      -2.720676     -8.439151      2.210657
  H      -6.935301     -6.933620      1.698980
  H      -5.901039     -7.692500      2.929518
  H      -5.009116     -6.210567      0.401677
  H      -4.721225     -7.933708      0.793444
  H      -1.937477     -4.471896     -0.161662
  H      -3.659591     -4.859760     -0.317074
  H      -1.572694     -6.150475      1.505622
  H      -2.466366     -6.955517      0.186454
  C      -2.984103     -2.573027      1.183950
  C      -3.010245     -2.170817     -0.184209
  C      -2.912623     -0.850657     -0.567613
  C      -2.760057      0.132031      0.420355
  F      -2.713757      1.428240      0.040348
  C      -2.687617     -0.186458      1.750900
  C      -2.778345     -1.536551      2.170533
  C      -2.659098     -1.885601      3.546022
  O      -3.146789     -3.007510      3.997031
  C      -1.998064     -1.070348      4.559751
  F      -2.230928     -1.587250      5.806492
  S      -1.033366      0.241700      4.435987
  C      -6.990749     -5.203689      3.609116
  C      -7.893544     -6.169103      4.107498
  C      -9.006234     -5.812313      4.858619
  C      -9.252420     -4.462991      5.111324
  F     -10.308122     -4.121829      5.882275
  C      -8.447716     -3.473877      4.585356
  C      -7.328849     -3.826259      3.806800
  C      -6.547121     -2.814203      3.122186
  O      -5.388802     -3.024559      2.679516
  C      -7.103467     -1.464702      2.769021
  F      -6.097975     -0.576962      2.607216
  S      -8.633459     -1.052773      2.451968
  C      -2.102707     -5.305105      5.442028
  C      -0.745741     -5.599896      5.723674
  C      -0.111651     -5.114581      6.851426
  C      -0.843384     -4.331369      7.752873
  F      -0.212815     -3.824171      8.831271
  C      -2.175276     -4.057212      7.560400
  C      -2.846388     -4.550920      6.416707
  C      -4.253546     -4.323274      6.243747
  O      -4.853893     -4.429810      5.122181
  C      -5.161409     -4.030049      7.377834
  F      -6.310360     -3.465541      6.923040
  S      -5.032074     -4.416651      8.951508
  H      -3.180811     -2.909979     -0.961791
  H      -2.987005     -0.561038     -1.615876
  H      -2.586838      0.605266      2.488025
  H      -7.696855     -7.225445      3.944955
  H      -9.677572     -6.571420      5.260989
  H      -8.675534     -2.431783      4.793947
  H      -0.165419     -6.175502      5.006026
  H       0.945952     -5.307899      7.031944
  H      -2.695805     -3.431730      8.279984
  N      -5.223820     -7.140963      5.363408
  N      -5.724087     -7.282134      6.455532
  H      -5.300543     -7.865696      7.222927
  H      -6.626592     -6.818109      6.746716
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.750766601256
  N      -3.111636     -3.900662      1.505750
  C      -2.821130     -4.813385      0.391384
  C      -2.534937     -6.173551      0.953621
  N      -3.604853     -6.519861      1.917789
  C      -4.849223     -6.918071      1.210929
  C      -5.964918     -6.856057      2.215152
  N      -5.843460     -5.580795      2.915245
  Mo     -4.000595     -4.677263      3.204240
  N      -2.662471     -5.771774      4.266124
  C      -2.135919     -7.053178      3.782050
  C      -3.143778     -7.615227      2.813048
  H      -2.013363     -7.747537      4.626161
  H      -1.145713     -6.925972      3.311824
  H      -4.001756     -7.985566      3.381310
  H      -2.725416     -8.432688      2.204437
  H      -6.941790     -6.927071      1.711964
  H      -5.901069     -7.698476      2.926389
  H      -5.024856     -6.196421      0.404717
  H      -4.731167     -7.923246      0.775997
  H      -1.940471     -4.462759     -0.166041
  H      -3.665199     -4.841151     -0.318385
  H      -1.579942     -6.147751      1.491213
  H      -2.474836     -6.944873      0.168769
  C      -2.981649     -2.564412      1.185900
  C      -3.008310     -2.160452     -0.181459
  C      -2.904244     -0.840200     -0.563641
  C      -2.747043      0.139436      0.425458
  F      -2.693161      1.436548      0.048592
  C      -2.678126     -0.181570      1.756342
  C      -2.777507     -1.531009      2.173455
  C      -2.674920     -1.880228      3.552006
  O      -3.181737     -3.000549      3.991875
  C      -2.011758     -1.080054      4.568547
  F      -2.253070     -1.599696      5.816582
  S      -1.033832      0.223726      4.456316
  C      -6.982112     -5.204088      3.624596
  C      -7.859762     -6.163557      4.167595
  C      -8.968062     -5.795370      4.922738
  C      -9.224541     -4.441807      5.131561
  F     -10.276176     -4.083580      5.900887
  C      -8.438855     -3.460951      4.559525
  C      -7.327594     -3.828256      3.778721
  C      -6.555982     -2.820881      3.064672
  O      -5.396233     -3.029942      2.624921
  C      -7.123610     -1.489911      2.693968
  F      -6.136277     -0.575410      2.553782
  S      -8.651959     -1.129155      2.312522
  C      -2.100621     -5.309147      5.437927
  C      -0.745728     -5.608910      5.731241
  C      -0.119928     -5.122839      6.862342
  C      -0.851499     -4.338153      7.764364
  F      -0.221122     -3.835848      8.844788
  C      -2.181429     -4.062035      7.567209
  C      -2.843683     -4.554708      6.417036
  C      -4.250132     -4.341767      6.241867
  O      -4.853735     -4.439949      5.135265
  C      -5.167048     -4.079696      7.394884
  F      -6.296329     -3.476202      6.963292
  S      -5.026571     -4.541491      8.937836
  H      -3.179943     -2.896925     -0.961246
  H      -2.975166     -0.549295     -1.611652
  H      -2.575074      0.609240      2.494154
  H      -7.649359     -7.220525      4.030770
  H      -9.628852     -6.546293      5.355681
  H      -8.680652     -2.415309      4.732010
  H      -0.162128     -6.184072      5.015882
  H       0.937289     -5.314655      7.047656
  H      -2.703409     -3.435506      8.284931
  N      -5.248187     -7.160118      5.377498
  N      -5.743252     -7.270023      6.480671
  H      -5.311302     -7.826199      7.263136
  H      -6.658884     -6.821824      6.756649
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.753006420380
  N      -3.108869     -3.900417      1.502316
  C      -2.823467     -4.806982      0.380462
  C      -2.542252     -6.170723      0.933315
  N      -3.608786     -6.514897      1.900608
  C      -4.856929     -6.916432      1.208841
  C      -5.960435     -6.852317      2.231297
  N      -5.825013     -5.576358      2.922089
  Mo     -3.995631     -4.663776      3.183417
  N      -2.659605     -5.760773      4.259608
  C      -2.121619     -7.031275      3.760481
  C      -3.138196     -7.600393      2.800745
  H      -1.986139     -7.729203      4.599534
  H      -1.135926     -6.898862      3.281100
  H      -3.989998     -7.969986      3.379648
  H      -2.723062     -8.423079      2.196727
  H      -6.945776     -6.918730      1.744533
  H      -5.892802     -7.695035      2.943165
  H      -5.046517     -6.193404      0.406438
  H      -4.744292     -7.920163      0.769548
  H      -1.943714     -4.455532     -0.177646
  H      -3.671108     -4.825873     -0.325309
  H      -1.585164     -6.148838      1.467361
  H      -2.484837     -6.937508      0.144048
  C      -2.981949     -2.557896      1.182966
  C      -3.019028     -2.151611     -0.181674
  C      -2.915038     -0.829704     -0.562145
  C      -2.751985      0.144456      0.428582
  F      -2.695153      1.442922      0.058038
  C      -2.679078     -0.181754      1.760097
  C      -2.779289     -1.530623      2.172600
  C      -2.690576     -1.880394      3.557070
  O      -3.208899     -3.004979      3.979912
  C      -2.036064     -1.091861      4.579358
  F      -2.288378     -1.611983      5.828665
  S      -1.042376      0.201086      4.480664
  C      -6.962800     -5.188890      3.640209
  C      -7.811889     -6.138442      4.235884
  C      -8.908954     -5.753368      5.001533
  C      -9.173599     -4.394893      5.161297
  F     -10.215538     -4.015175      5.932741
  C      -8.412478     -3.427300      4.532562
  C      -7.313474     -3.815027      3.746444
  C      -6.553796     -2.820353      2.992934
  O      -5.392041     -3.034237      2.560330
  C      -7.129178     -1.510280      2.596886
  F      -6.158960     -0.573193      2.465733
  S      -8.658078     -1.195625      2.175094
  C      -2.103053     -5.310264      5.441373
  C      -0.753635     -5.614650      5.748361
  C      -0.137171     -5.130859      6.888177
  C      -0.869996     -4.348591      7.787650
  F      -0.246623     -3.856157      8.877048
  C      -2.199519     -4.070140      7.579261
  C      -2.845923     -4.558667      6.420828
  C      -4.258618     -4.367838      6.238952
  O      -4.855258     -4.461026      5.135114
  C      -5.194819     -4.168373      7.400315
  F      -6.319759     -3.551990      6.989944
  S      -5.044476     -4.725438      8.904475
  H      -3.193069     -2.884689     -0.964178
  H      -2.988020     -0.536499     -1.609276
  H      -2.571822      0.606928      2.499630
  H      -7.590367     -7.196303      4.128547
  H      -9.556812     -6.492088      5.472989
  H      -8.667773     -2.378621      4.664345
  H      -0.163423     -6.189276      5.037904
  H       0.918295     -5.324436      7.082115
  H      -2.729546     -3.448156      8.295476
  N      -5.263670     -7.186253      5.390342
  N      -5.749927     -7.264428      6.504813
  H      -5.308640     -7.793359      7.301162
  H      -6.679397     -6.836101      6.769862
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.755191496397
  N      -3.107479     -3.901373      1.504935
  C      -2.835081     -4.805766      0.376350
  C      -2.551883     -6.171719      0.923155
  N      -3.613444     -6.516429      1.897351
  C      -4.863806     -6.920150      1.212612
  C      -5.963954     -6.853272      2.239701
  N      -5.825017     -5.577251      2.929774
  Mo     -3.996099     -4.662066      3.178962
  N      -2.661242     -5.753531      4.255165
  C      -2.112431     -7.016180      3.747180
  C      -3.134781     -7.596068      2.800543
  H      -1.959786     -7.713335      4.583932
  H      -1.133225     -6.874534      3.257415
  H      -3.982091     -7.963797      3.388710
  H      -2.721946     -8.422418      2.199312
  H      -6.949940     -6.917617      1.753791
  H      -5.898476     -7.696385      2.951367
  H      -5.058101     -6.198184      0.409950
  H      -4.753648     -7.923835      0.772142
  H      -1.959973     -4.454519     -0.189258
  H      -3.689916     -4.819731     -0.321262
  H      -1.590874     -6.154181      1.450233
  H      -2.501051     -6.936597      0.131468
  C      -2.977702     -2.557266      1.187798
  C      -3.017125     -2.147799     -0.174482
  C      -2.904591     -0.824802     -0.551974
  C      -2.732006      0.144165      0.441466
  F      -2.663818      1.443294      0.076040
  C      -2.660415     -0.187177      1.772616
  C      -2.770862     -1.535914      2.180763
  C      -2.701550     -1.886701      3.568768
  O      -3.235516     -3.008641      3.980842
  C      -2.065648     -1.099144      4.602528
  F      -2.356944     -1.604684      5.849046
  S      -1.070059      0.193311      4.520577
  C      -6.963568     -5.181361      3.639534
  C      -7.811558     -6.127443      4.246752
  C      -8.905193     -5.734023      5.011430
  C      -9.170870     -4.372053      5.157404
  F     -10.210745     -3.986691      5.928186
  C      -8.417266     -3.409870      4.512865
  C      -7.318589     -3.805483      3.728612
  C      -6.559574     -2.821307      2.964400
  O      -5.398173     -3.040891      2.535867
  C      -7.136262     -1.515687      2.551039
  F      -6.170322     -0.573093      2.441043
  S      -8.654116     -1.222096      2.074756
  C      -2.099970     -5.306404      5.441945
  C      -0.752387     -5.613363      5.745466
  C      -0.129185     -5.124822      6.882195
  C      -0.855807     -4.336643      7.777677
  F      -0.230717     -3.840571      8.864819
  C      -2.188019     -4.058394      7.570710
  C      -2.834719     -4.551979      6.418236
  C      -4.254981     -4.375908      6.244906
  O      -4.854606     -4.475625      5.138768
  C      -5.183586     -4.186017      7.412958
  F      -6.296965     -3.533133      7.023481
  S      -5.025563     -4.775065      8.908446
  H      -3.196152     -2.877240     -0.959427
  H      -2.976142     -0.528465     -1.598479
  H      -2.545248      0.598083      2.514923
  H      -7.590735     -7.186289      4.147009
  H      -9.553813     -6.467898      5.490788
  H      -8.678919     -2.360574      4.628242
  H      -0.164112     -6.193170      5.037301
  H       0.926255     -5.321639      7.073716
  H      -2.719145     -3.435018      8.285675
  N      -5.273785     -7.231522      5.416778
  N      -5.753995     -7.316209      6.527898
  H      -5.270951     -7.781525      7.339850
  H      -6.701792     -6.927264      6.790052
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.757085992779
  N      -3.110660     -3.902816      1.502979
  C      -2.853750     -4.805043      0.366586
  C      -2.566002     -6.172684      0.906456
  N      -3.615534     -6.516086      1.896684
  C      -4.871122     -6.927699      1.225814
  C      -5.968869     -6.853402      2.255487
  N      -5.830279     -5.572724      2.941220
  Mo     -3.996053     -4.655905      3.176772
  N      -2.656268     -5.735597      4.253051
  C      -2.092696     -6.987631      3.733117
  C      -3.119893     -7.586367      2.803634
  H      -1.913566     -7.682690      4.566573
  H      -1.123847     -6.828631      3.228973
  H      -3.960247     -7.956533      3.401760
  H      -2.705689     -8.414111      2.204642
  H      -6.953540     -6.919854      1.767197
  H      -5.903887     -7.693304      2.970764
  H      -5.072710     -6.214023      0.417084
  H      -4.762560     -7.934841      0.792124
  H      -1.985853     -4.452445     -0.209308
  H      -3.718331     -4.814707     -0.319586
  H      -1.596924     -6.161881      1.418194
  H      -2.530424     -6.936796      0.112931
  C      -2.975711     -2.558318      1.187417
  C      -3.021075     -2.148393     -0.172614
  C      -2.894868     -0.825547     -0.549756
  C      -2.702619      0.138582      0.444799
  F      -2.616601      1.437243      0.082025
  C      -2.630229     -0.195516      1.775632
  C      -2.757440     -1.543251      2.183436
  C      -2.712846     -1.891071      3.574994
  O      -3.261298     -3.013841      3.975429
  C      -2.104724     -1.102253      4.624208
  F      -2.437921     -1.598815      5.861869
  S      -1.082148      0.170346      4.565268
  C      -6.965880     -5.162962      3.638207
  C      -7.820047     -6.103299      4.255742
  C      -8.907869     -5.696509      5.018313
  C      -9.169819     -4.329410      5.152874
  F     -10.205770     -3.937265      5.924915
  C      -8.420710     -3.375194      4.495047
  C      -7.321609     -3.782051      3.713882
  C      -6.565156     -2.817944      2.932613
  O      -5.405428     -3.051899      2.509228
  C      -7.143078     -1.517301      2.490406
  F      -6.185614     -0.566823      2.408010
  S      -8.663795     -1.234210      2.015776
  C      -2.094649     -5.294759      5.448355
  C      -0.749035     -5.601915      5.747184
  C      -0.122096     -5.113310      6.885198
  C      -0.848823     -4.326433      7.777165
  F      -0.228910     -3.826711      8.866137
  C      -2.185437     -4.052907      7.570952
  C      -2.828962     -4.546897      6.421600
  C      -4.259630     -4.389052      6.258518
  O      -4.858453     -4.497885      5.143838
  C      -5.182978     -4.221164      7.422581
  F      -6.304909     -3.569650      7.042976
  S      -5.041296     -4.880201      8.898817
  H      -3.211953     -2.874866     -0.957907
  H      -2.968655     -0.527616     -1.595953
  H      -2.500031      0.586945      2.518738
  H      -7.604589     -7.164353      4.164811
  H      -9.559774     -6.422864      5.506231
  H      -8.686469     -2.324397      4.591802
  H      -0.157379     -6.181569      5.041315
  H       0.933292     -5.312670      7.075031
  H      -2.722965     -3.435100      8.286691
  N      -5.255449     -7.294109      5.443424
  N      -5.722789     -7.377307      6.556343
  H      -5.210074     -7.800238      7.373250
  H      -6.688782     -7.036453      6.815373
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.758451045438
  N      -3.110296     -3.901895      1.498608
  C      -2.873062     -4.801855      0.354806
  C      -2.585024     -6.173684      0.884215
  N      -3.620240     -6.516525      1.889966
  C      -4.882437     -6.938943      1.237350
  C      -5.973664     -6.861159      2.274756
  N      -5.839550     -5.571234      2.947732
  Mo     -3.997962     -4.648499      3.170885
  N      -2.652450     -5.721095      4.243843
  C      -2.074760     -6.961578      3.711761
  C      -3.105813     -7.577545      2.797414
  H      -1.869249     -7.656839      4.539124
  H      -1.116534     -6.783768      3.194103
  H      -3.937357     -7.951423      3.405198
  H      -2.690782     -8.405146      2.198943
  H      -6.959530     -6.936990      1.790806
  H      -5.899929     -7.693411      2.997902
  H      -5.095705     -6.234321      0.423590
  H      -4.773793     -7.949452      0.811519
  H      -2.011035     -4.451120     -0.230645
  H      -3.746704     -4.803345     -0.319654
  H      -1.607907     -6.171150      1.380016
  H      -2.566339     -6.935207      0.087759
  C      -2.966005     -2.556227      1.187464
  C      -3.013394     -2.140910     -0.170189
  C      -2.870962     -0.818169     -0.543632
  C      -2.660557      0.139193      0.453471
  F      -2.554192      1.437650      0.095390
  C      -2.591852     -0.199777      1.783273
  C      -2.739506     -1.546508      2.188056
  C      -2.722433     -1.892231      3.580232
  O      -3.285179     -3.014023      3.969727
  C      -2.141156     -1.100561      4.642473
  F      -2.546663     -1.562928      5.870136
  S      -1.102822      0.160528      4.605738
  C      -6.967254     -5.153524      3.641973
  C      -7.817249     -6.087255      4.279835
  C      -8.895701     -5.670103      5.047249
  C      -9.157720     -4.300798      5.168818
  F     -10.185378     -3.903548      5.948812
  C      -8.417561     -3.354386      4.492008
  C      -7.323687     -3.769869      3.706853
  C      -6.573694     -2.821396      2.906151
  O      -5.415393     -3.061998      2.482446
  C      -7.156224     -1.525438      2.442984
  F      -6.196934     -0.582024      2.336377
  S      -8.665856     -1.267336      1.924794
  C      -2.095838     -5.287593      5.445241
  C      -0.750588     -5.592505      5.744868
  C      -0.128350     -5.108408      6.888670
  C      -0.862335     -4.330094      7.781867
  F      -0.252289     -3.834923      8.878340
  C      -2.200353     -4.061034      7.572606
  C      -2.835818     -4.547544      6.417447
  C      -4.269706     -4.402941      6.257478
  O      -4.865875     -4.516161      5.140917
  C      -5.188021     -4.259929      7.418494
  F      -6.298908     -3.572263      7.067185
  S      -5.031956     -4.929887      8.891277
  H      -3.215752     -2.861954     -0.957294
  H      -2.943882     -0.516232     -1.588685
  H      -2.448256      0.578573      2.528335
  H      -7.599772     -7.149240      4.202113
  H      -9.542097     -6.389325      5.552394
  H      -8.684902     -2.302729      4.574960
  H      -0.152921     -6.167151      5.040161
  H       0.926461     -5.308038      7.080603
  H      -2.746251     -3.455336      8.292738
  N      -5.247055     -7.341974      5.457208
  N      -5.706855     -7.427063      6.572738
  H      -5.161159     -7.782062      7.401846
  H      -6.681784     -7.113312      6.831396
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7540.214330625874
  N      -3.107607     -3.902683      1.493207
  C      -2.895592     -4.799903      0.343017
  C      -2.608788     -6.176830      0.861453
  N      -3.628010     -6.519669      1.882733
  C      -4.896135     -6.954186      1.250219
  C      -5.976552     -6.875633      2.299097
  N      -5.848147     -5.575363      2.953819
  Mo     -4.001580     -4.645654      3.164356
  N      -2.650874     -5.713597      4.231415
  C      -2.061012     -6.943836      3.690142
  C      -3.095742     -7.572543      2.789479
  H      -1.831721     -7.639722      4.510770
  H      -1.113049     -6.748120      3.159921
  H      -3.918154     -7.948489      3.406970
  H      -2.681259     -8.400143      2.190819
  H      -6.966088     -6.965506      1.825383
  H      -5.887178     -7.696782      3.032698
  H      -5.122182     -6.259100      0.431762
  H      -4.786663     -7.968302      0.833451
  H      -2.039623     -4.453653     -0.253597
  H      -3.779115     -4.791582     -0.318175
  H      -1.623389     -6.183065      1.340395
  H      -2.608276     -6.934866      0.061753
  C      -2.949010     -2.555553      1.189930
  C      -2.989447     -2.130043     -0.165497
  C      -2.824428     -0.808092     -0.531815
  C      -2.597269      0.140042      0.470156
  F      -2.464680      1.438262      0.118902
  C      -2.539758     -0.206354      1.798168
  C      -2.714985     -1.551874      2.197242
  C      -2.730321     -1.897506      3.588633
  O      -3.308946     -3.013984      3.966480
  C      -2.176121     -1.108533      4.668167
  F      -2.641071     -1.553653      5.880344
  S      -1.101438      0.122413      4.663759
  C      -6.969378     -5.152724      3.647715
  C      -7.818382     -6.079625      4.297623
  C      -8.889623     -5.655272      5.068766
  C      -9.150724     -4.285504      5.182730
  F     -10.172890     -3.884213      5.967758
  C      -8.414488     -3.345538      4.493678
  C      -7.324834     -3.767407      3.706362
  C      -6.580902     -2.828513      2.889905
  O      -5.426450     -3.070731      2.458987
  C      -7.172703     -1.537486      2.412949
  F      -6.222660     -0.586008      2.314092
  S      -8.682229     -1.295648      1.892868
  C      -2.099183     -5.279411      5.433044
  C      -0.749729     -5.570020      5.732342
  C      -0.131964     -5.075595      6.873488
  C      -0.873351     -4.298761      7.764297
  F      -0.268165     -3.793366      8.858547
  C      -2.213028     -4.042678      7.555867
  C      -2.846276     -4.540277      6.402481
  C      -4.280650     -4.413543      6.246334
  O      -4.875654     -4.534118      5.133991
  C      -5.191978     -4.281061      7.408499
  F      -6.307855     -3.597510      7.070014
  S      -5.038260     -4.972798      8.870694
  H      -3.202374     -2.843140     -0.956654
  H      -2.890975     -0.499583     -1.575147
  H      -2.384537      0.566070      2.547032
  H      -7.598966     -7.141940      4.229019
  H      -9.531868     -6.369043      5.586037
  H      -8.680221     -2.292991      4.568295
  H      -0.146363     -6.140786      5.029639
  H       0.924489     -5.265870      7.064717
  H      -2.763548     -3.441594      8.276106
  N      -5.253548     -7.386389      5.475916
  N      -5.706906     -7.459439      6.593925
  H      -5.141092     -7.755174      7.432969
  H      -6.700278     -7.205169      6.842897
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670629-TOrH/orca E -7597.759933576767
  N      -3.106131     -3.902769      1.491548
  C      -2.896095     -4.800711      0.342115
  C      -2.610970     -6.177953      0.860448
  N      -3.628851     -6.520118      1.882389
  C      -4.897777     -6.955214      1.251903
  C      -5.977371     -6.877602      2.301754
  N      -5.850665     -5.577065      2.955643
  Mo     -4.001733     -4.645120      3.164259
  N      -2.649804     -5.714194      4.229453
  C      -2.059939     -6.943901      3.688082
  C      -3.095605     -7.572624      2.788610
  H      -1.829114     -7.640099      4.507913
  H      -1.112781     -6.746827      3.156753
  H      -3.917156     -7.948362      3.407067
  H      -2.681799     -8.400052      2.189466
  H      -6.967341     -6.968570      1.829218
  H      -5.885865     -7.697910      3.035991
  H      -5.124596     -6.260937      0.433029
  H      -4.788165     -7.969771      0.836422
  H      -2.039900     -4.456049     -0.255066
  H      -3.780015     -4.791601     -0.318429
  H      -1.625095     -6.184944      1.338462
  H      -2.612181     -6.935991      0.060921
  C      -2.946155     -2.555329      1.189657
  C      -2.985442     -2.127130     -0.165694
  C      -2.818441     -0.805418     -0.530332
  C      -2.590093      0.141570      0.472448
  F      -2.455268      1.440003      0.122045
  C      -2.533778     -0.205850      1.799832
  C      -2.711353     -1.551593      2.198296
  C      -2.729112     -1.897878      3.588459
  O      -3.308243     -3.013058      3.965758
  C      -2.177187     -1.111806      4.671747
  F      -2.646930     -1.560542      5.880953
  S      -1.098474      0.115547      4.673722
  C      -6.970460     -5.154751      3.650034
  C      -7.819848     -6.079683      4.300587
  C      -8.890249     -5.654665      5.072320
  C      -9.150608     -4.285671      5.186185
  F     -10.172104     -3.883613      5.971769
  C      -8.413392     -3.346967      4.495949
  C      -7.324907     -3.769767      3.708689
  C      -6.580867     -2.831306      2.890776
  O      -5.427012     -3.071771      2.458088
  C      -7.174238     -1.540382      2.413414
  F      -6.225440     -0.587409      2.315281
  S      -8.684424     -1.299529      1.897449
  C      -2.099950     -5.278792      5.428669
  C      -0.748954     -5.566148      5.729493
  C      -0.133673     -5.069185      6.869601
  C      -0.877608     -4.291900      7.760153
  F      -0.273036     -3.784372      8.853584
  C      -2.216383     -4.038497      7.551950
  C      -2.850254     -4.538964      6.397886
  C      -4.282406     -4.415194      6.241227
  O      -4.876452     -4.536160      5.131606
  C      -5.193138     -4.283108      7.402919
  F      -6.310562     -3.603865      7.064740
  S      -5.042909     -4.973747      8.863779
  H      -3.199087     -2.839012     -0.957566
  H      -2.884205     -0.495656     -1.573190
  H      -2.377798      0.565952      2.549008
  H      -7.600503     -7.142038      4.232187
  H      -9.532310     -6.367695      5.590416
  H      -8.677391     -2.294021      4.569768
  H      -0.144443     -6.136351      5.027564
  H       0.922959     -5.257086      7.061386
  H      -2.766693     -3.437642      8.272157
  N      -5.253761     -7.391735      5.474602
  N      -5.706041     -7.457986      6.595561
  H      -5.142403     -7.753347      7.436263
  H      -6.701779     -7.205019      6.844193
