88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7479.880662286351
  N      -3.223872     -4.175988      2.666464
  C      -2.860986     -5.042929      1.559165
  C      -2.287535     -6.312079      2.176524
  N      -3.195349     -6.716869      3.277056
  C      -4.328271     -7.466777      2.688066
  C      -5.562097     -7.174438      3.526826
  N      -5.503653     -5.772451      3.861430
  Mo     -3.845537     -4.909292      4.354532
  N      -2.131010     -5.391764      5.053970
  C      -1.540286     -6.715874      5.051029
  C      -2.462304     -7.600051      4.210111
  H      -1.464403     -7.114168      6.070807
  H      -0.522479     -6.685475      4.641132
  H      -3.191099     -8.100209      4.855363
  H      -1.896879     -8.356357      3.655105
  H      -6.462974     -7.423680      2.960131
  H      -5.577514     -7.776407      4.451098
  H      -4.507655     -7.108096      1.671301
  H      -4.112350     -8.537899      2.647246
  H      -2.106820     -4.582588      0.917307
  H      -3.749263     -5.261808      0.948170
  H      -1.297762     -6.089599      2.583759
  H      -2.190408     -7.117668      1.442184
  C      -3.011501     -2.759887      2.426226
  C      -4.050676     -2.188932      1.412157
  C      -3.851318     -0.729078      1.174737
  S      -3.542790     -0.124701     -0.327812
  C      -3.915871      0.203453      2.286605
  O      -4.042813     -0.111310      3.458146
  C      -1.589634     -2.416507      2.013379
  C      -1.143219     -2.420004      0.694671
  C       0.162161     -2.066756      0.390223
  C       1.046950     -1.692551      1.386508
  C       0.587355     -1.681555      2.689787
  F       1.421878     -1.301431      3.687308
  C      -0.705747     -2.040883      3.018302
  C      -6.777278     -5.142187      4.226050
  C      -7.014034     -3.882733      3.355520
  C      -6.688624     -2.606330      4.082171
  S      -7.760463     -1.309384      3.993249
  C      -5.510549     -2.491344      4.796899
  O      -4.644210     -3.440221      4.793692
  C      -7.976107     -6.069063      4.167901
  C      -8.444236     -6.643894      5.343154
  C      -9.549572     -7.478934      5.333971
  C     -10.208632     -7.757389      4.149379
  C      -9.730101     -7.181893      2.986695
  F     -10.354164     -7.442775      1.814170
  C      -8.628575     -6.347420      2.969708
  C      -1.620260     -4.500865      6.061928
  C      -2.298583     -4.840981      7.438076
  C      -3.764358     -4.892789      7.224851
  S      -4.462894     -6.286352      6.543055
  C      -4.632638     -3.818938      7.574195
  O      -5.809148     -3.735289      7.223540
  C      -0.102004     -4.494978      6.117335
  C       0.593259     -4.416376      4.912565
  C       1.975396     -4.396183      4.886846
  C       2.698482     -4.444046      6.066934
  C       1.995834     -4.514878      7.253274
  F       2.676210     -4.558091      8.423155
  C       0.612587     -4.547576      7.304445
  H      -3.186647     -2.245920      3.378206
  H      -5.040560     -2.323849      1.856916
  H      -4.003672     -2.722935      0.464398
  H      -3.823869      1.261268      1.993998
  H      -1.808982     -2.662766     -0.117405
  H       0.489229     -2.071310     -0.637385
  H       2.061684     -1.401459      1.167900
  H      -1.022157     -2.003275      4.049075
  H      -6.704724     -4.815121      5.277734
  H      -6.404728     -3.961716      2.445165
  H      -8.060114     -3.831342      3.053527
  H      -5.282287     -1.574158      5.333363
  H      -7.946140     -6.429871      6.276639
  H      -9.904058     -7.911258      6.256280
  H     -11.074541     -8.398824      4.117275
  H      -8.305612     -5.929437      2.029205
  H      -1.949626     -3.473932      5.801382
  H      -1.921516     -5.805025      7.787084
  H      -2.045763     -4.059427      8.154129
  H      -4.179505     -3.023955      8.197166
  H       0.038290     -4.355697      3.987584
  H       2.497013     -4.335594      3.945005
  H       3.776092     -4.422312      6.077446
  H       0.139770     -4.606808      8.270209
  N      -2.471966     -3.290190      4.523970
  H      -1.814844     -2.515605      4.605030
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7479.930090426434
  N      -3.212750     -4.072200      2.772407
  C      -2.845969     -4.914964      1.645946
  C      -2.262282     -6.194447      2.217765
  N      -3.171586     -6.647178      3.292229
  C      -4.292264     -7.378726      2.652083
  C      -5.541112     -7.140316      3.481230
  N      -5.508978     -5.752552      3.887522
  Mo     -3.857662     -4.890844      4.456524
  N      -2.133389     -5.402919      5.164902
  C      -1.535402     -6.724429      5.097575
  C      -2.439689     -7.567097      4.198447
  H      -1.473368     -7.178351      6.096848
  H      -0.510458     -6.667412      4.705441
  H      -3.173616     -8.101811      4.810117
  H      -1.862280     -8.292976      3.612898
  H      -6.429957     -7.372114      2.886822
  H      -5.564560     -7.788935      4.374776
  H      -4.459006     -6.972496      1.650053
  H      -4.063858     -8.446007      2.563578
  H      -2.090370     -4.431259      1.020972
  H      -3.731708     -5.121721      1.023707
  H      -1.273860     -5.980387      2.635395
  H      -2.158368     -6.974064      1.454265
  C      -2.958620     -2.659510      2.441939
  C      -4.020280     -2.128031      1.427054
  C      -3.796961     -0.692173      1.076935
  S      -3.533787     -0.195093     -0.470834
  C      -3.797540      0.320531      2.130395
  O      -3.885698      0.081314      3.325276
  C      -1.539175     -2.375480      1.898890
  C      -1.280088     -2.518090      0.531721
  C      -0.025602     -2.254774     -0.003229
  C       1.015053     -1.829251      0.803180
  C       0.757317     -1.672306      2.151073
  F       1.748894     -1.240504      2.968226
  C      -0.482964     -1.936158      2.709432
  C      -6.805974     -5.155165      4.262636
  C      -7.051800     -3.854604      3.451122
  C      -6.763002     -2.601881      4.237331
  S      -7.850499     -1.319136      4.189547
  C      -5.592102     -2.496410      4.979273
  O      -4.704135     -3.432867      4.951758
  C      -7.989544     -6.096666      4.138118
  C      -8.467083     -6.738571      5.278235
  C      -9.561647     -7.591410      5.208271
  C     -10.199227     -7.820304      3.997092
  C      -9.710723     -7.177683      2.870816
  F     -10.313201     -7.388915      1.675896
  C      -8.620818     -6.324768      2.914158
  C      -1.640114     -4.562448      6.232031
  C      -2.336666     -4.982068      7.576691
  C      -3.799956     -5.033330      7.344314
  S      -4.472968     -6.388092      6.574464
  C      -4.675483     -3.971760      7.757718
  O      -5.851136     -3.856896      7.412140
  C      -0.124604     -4.530180      6.305812
  C       0.577104     -4.357347      5.111230
  C       1.959915     -4.295242      5.098436
  C       2.678745     -4.399795      6.282893
  C       1.968955     -4.566678      7.459511
  F       2.643467     -4.665322      8.629593
  C       0.583878     -4.638772      7.497665
  H      -3.092396     -2.072929      3.365144
  H      -4.997269     -2.204935      1.917230
  H      -4.022843     -2.729195      0.516816
  H      -3.693593      1.357428      1.764320
  H      -2.068028     -2.809869     -0.148979
  H       0.137694     -2.374176     -1.066098
  H       1.996432     -1.608052      0.405983
  H      -0.603921     -1.770807      3.759932
  H      -6.755026     -4.881379      5.330842
  H      -6.426006     -3.880519      2.547052
  H      -8.094762     -3.806409      3.134042
  H      -5.385759     -1.598502      5.558960
  H      -7.984819     -6.563227      6.231953
  H      -9.924889     -8.076993      6.104441
  H     -11.056804     -8.474608      3.917825
  H      -8.289185     -5.852946      1.998295
  H      -1.984335     -3.513686      6.028546
  H      -1.951080     -5.961298      7.874364
  H      -2.101710     -4.238025      8.341781
  H      -4.219569     -3.217817      8.431940
  H       0.024487     -4.250623      4.185827
  H       2.484511     -4.154835      4.162885
  H       3.758695     -4.347725      6.304063
  H       0.104053     -4.770238      8.456909
  N      -2.504673     -3.263662      4.756303
  H      -1.868270     -2.489966      4.906976
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7479.966427663561
  N      -3.207693     -4.055457      2.743321
  C      -2.845491     -4.932752      1.631427
  C      -2.258580     -6.200941      2.213688
  N      -3.166244     -6.647107      3.295969
  C      -4.297495     -7.379212      2.662210
  C      -5.547002     -7.138256      3.486751
  N      -5.528841     -5.740500      3.887435
  Mo     -3.857724     -4.865792      4.467000
  N      -2.112345     -5.423237      5.199366
  C      -1.536537     -6.757472      5.120921
  C      -2.440696     -7.575455      4.212134
  H      -1.488499     -7.226494      6.118228
  H      -0.505941     -6.711373      4.735297
  H      -3.185653     -8.102778      4.818656
  H      -1.870230     -8.308436      3.623075
  H      -6.434399     -7.376206      2.888728
  H      -5.573529     -7.787046      4.383146
  H      -4.462301     -6.975995      1.656655
  H      -4.066411     -8.449497      2.578390
  H      -2.090247     -4.466413      0.994515
  H      -3.735006     -5.153930      1.012645
  H      -1.265834     -5.985811      2.626604
  H      -2.160448     -6.991977      1.455922
  C      -2.952403     -2.632128      2.393135
  C      -4.029819     -2.112492      1.381023
  C      -3.844389     -0.669886      1.018547
  S      -3.611967     -0.153335     -0.523545
  C      -3.862244      0.350543      2.088645
  O      -3.936038      0.090723      3.282585
  C      -1.523084     -2.338165      1.865872
  C      -1.246769     -2.473736      0.492980
  C       0.018212     -2.210690     -0.031900
  C       1.058526     -1.793935      0.790801
  C       0.783728     -1.643546      2.140437
  F       1.770392     -1.228311      2.974269
  C      -0.467654     -1.902242      2.686281
  C      -6.847738     -5.143483      4.251040
  C      -7.107966     -3.848145      3.426334
  C      -6.843180     -2.574790      4.191710
  S      -7.929738     -1.299510      4.126271
  C      -5.665517     -2.445994      4.943005
  O      -4.758793     -3.374851      4.938849
  C      -8.020846     -6.100739      4.129664
  C      -8.494655     -6.741855      5.278353
  C      -9.583256     -7.612897      5.210252
  C     -10.216538     -7.860294      3.993359
  C      -9.730546     -7.217086      2.860560
  F     -10.328502     -7.445741      1.664627
  C      -8.649043     -6.346974      2.901160
  C      -1.599396     -4.608911      6.278984
  C      -2.313177     -5.014578      7.619807
  C      -3.779273     -5.037276      7.391665
  S      -4.461441     -6.368877      6.602623
  C      -4.622879     -3.936727      7.844972
  O      -5.798931     -3.763358      7.530133
  C      -0.087133     -4.581916      6.342942
  C       0.607211     -4.381814      5.140248
  C       1.994593     -4.310011      5.120939
  C       2.724396     -4.436859      6.305357
  C       2.020628     -4.632473      7.487575
  F       2.704992     -4.751315      8.649845
  C       0.632039     -4.710171      7.534826
  H      -3.095799     -2.041036      3.317021
  H      -5.004252     -2.204474      1.883635
  H      -4.034238     -2.719147      0.470818
  H      -3.789610      1.398405      1.727734
  H      -2.032280     -2.760722     -0.201504
  H       0.191404     -2.325903     -1.100433
  H       2.051785     -1.575587      0.403955
  H      -0.588666     -1.739527      3.746478
  H      -6.803301     -4.863777      5.318190
  H      -6.475824     -3.875920      2.523016
  H      -8.151466     -3.816447      3.101156
  H      -5.463761     -1.534946      5.510943
  H      -8.013219     -6.550755      6.236900
  H      -9.946099     -8.099381      6.114012
  H     -11.070602     -8.529891      3.915022
  H      -8.319076     -5.874066      1.977293
  H      -1.949985     -3.527606      6.094073
  H      -1.939237     -6.005001      7.905069
  H      -2.063398     -4.278592      8.396350
  H      -4.121758     -3.214002      8.529176
  H       0.042777     -4.256767      4.217600
  H       2.514465     -4.142239      4.178799
  H       3.810690     -4.378628      6.321752
  H       0.155149     -4.861824      8.500282
  N      -2.470259     -3.205774      4.794633
  H      -1.827725     -2.414447      4.897382
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7479.991018627208
  N      -3.190139     -4.049133      2.720874
  C      -2.839016     -4.945539      1.618155
  C      -2.251488     -6.208055      2.207154
  N      -3.159967     -6.650927      3.294618
  C      -4.303743     -7.374056      2.664796
  C      -5.551055     -7.126703      3.483928
  N      -5.539539     -5.723851      3.881089
  Mo     -3.847248     -4.845583      4.473998
  N      -2.081814     -5.452600      5.220410
  C      -1.533497     -6.798487      5.130720
  C      -2.445886     -7.591633      4.215512
  H      -1.495812     -7.279343      6.125251
  H      -0.500313     -6.766185      4.746981
  H      -3.203800     -8.109674      4.815336
  H      -1.887963     -8.331822      3.621166
  H      -6.438294     -7.363379      2.882775
  H      -5.584792     -7.776895      4.380235
  H      -4.463054     -6.969795      1.658047
  H      -4.075067     -8.446318      2.581979
  H      -2.083115     -4.489321      0.970911
  H      -3.731549     -5.172024      1.002374
  H      -1.256226     -5.997540      2.619655
  H      -2.159951     -7.005737      1.452919
  C      -2.937955     -2.622920      2.387273
  C      -4.043106     -2.100051      1.408414
  C      -3.891947     -0.650630      1.050942
  S      -3.710148     -0.097734     -0.480171
  C      -3.904297      0.360339      2.149791
  O      -3.948104      0.067767      3.336383
  C      -1.522738     -2.333633      1.845195
  C      -1.254669     -2.452486      0.466309
  C       0.013189     -2.194871     -0.060219
  C       1.063933     -1.802155      0.769418
  C       0.790313     -1.668702      2.124383
  F       1.782970     -1.281682      2.966017
  C      -0.464552     -1.919239      2.668521
  C      -6.871540     -5.128246      4.234203
  C      -7.140959     -3.840036      3.398061
  C      -6.897895     -2.550314      4.142460
  S      -7.978419     -1.280262      4.064256
  C      -5.717365     -2.403274      4.902982
  O      -4.802352     -3.319830      4.921932
  C      -8.031348     -6.100540      4.115675
  C      -8.499050     -6.741620      5.269869
  C      -9.577515     -7.629602      5.203980
  C     -10.205263     -7.894244      3.985030
  C      -9.724509     -7.250033      2.848083
  F     -10.317882     -7.495150      1.652752
  C      -8.654914     -6.363357      2.885545
  C      -1.564159     -4.644067      6.286244
  C      -2.303579     -4.995219      7.631632
  C      -3.768020     -5.011045      7.394618
  S      -4.452377     -6.342583      6.622105
  C      -4.591123     -3.869246      7.832391
  O      -5.760135     -3.672659      7.520821
  C      -0.059626     -4.615755      6.356328
  C       0.639794     -4.428105      5.150061
  C       2.029045     -4.345173      5.139013
  C       2.753590     -4.451723      6.332667
  C       2.043782     -4.636492      7.515762
  F       2.724261     -4.734706      8.681375
  C       0.654156     -4.721242      7.557597
  H      -3.068430     -2.045522      3.320795
  H      -5.003975     -2.209234      1.937574
  H      -4.067882     -2.699251      0.491403
  H      -3.860477      1.418279      1.806538
  H      -2.048723     -2.722673     -0.229617
  H       0.182040     -2.296546     -1.133397
  H       2.061818     -1.590142      0.384163
  H      -0.579127     -1.768349      3.738222
  H      -6.830781     -4.844970      5.300408
  H      -6.503226     -3.869594      2.496900
  H      -8.183501     -3.823114      3.064529
  H      -5.519042     -1.484598      5.463039
  H      -8.019950     -6.536013      6.229454
  H      -9.937336     -8.116505      6.111729
  H     -11.051696     -8.577502      3.908113
  H      -8.328972     -5.889622      1.957599
  H      -1.927384     -3.544124      6.068137
  H      -1.937148     -5.983869      7.940688
  H      -2.049288     -4.241831      8.393391
  H      -4.064631     -3.150245      8.505234
  H       0.075011     -4.318070      4.222870
  H       2.554124     -4.182718      4.195630
  H       3.841791     -4.385040      6.355268
  H       0.169738     -4.861365      8.524102
  N      -2.427777     -3.177616      4.873613
  H      -1.780965     -2.378682      4.942702
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7480.010686953441
  N      -3.167824     -4.065029      2.709946
  C      -2.831311     -4.970196      1.612957
  C      -2.248028     -6.231478      2.204621
  N      -3.158615     -6.668658      3.294174
  C      -4.314311     -7.376065      2.665204
  C      -5.557725     -7.118677      3.478522
  N      -5.545504     -5.714612      3.874728
  Mo     -3.832702     -4.843086      4.482866
  N      -2.050947     -5.496232      5.227808
  C      -1.527800     -6.850285      5.129741
  C      -2.456466     -7.622207      4.214605
  H      -1.494179     -7.337980      6.122283
  H      -0.495378     -6.833529      4.741233
  H      -3.224618     -8.130284      4.810508
  H      -1.913408     -8.369329      3.614399
  H      -6.444924     -7.349021      2.873956
  H      -5.601070     -7.771757      4.373085
  H      -4.465911     -6.967988      1.658593
  H      -4.092829     -8.450265      2.580668
  H      -2.074451     -4.522757      0.958327
  H      -3.726622     -5.195341      0.999020
  H      -1.250828     -6.030028      2.617797
  H      -2.165123     -7.033139      1.452424
  C      -2.916182     -2.638410      2.402392
  C      -4.044682     -2.105971      1.456866
  C      -3.921910     -0.649649      1.117667
  S      -3.779698     -0.056132     -0.398527
  C      -3.931410      0.342213      2.246876
  O      -3.953436      0.016894      3.423523
  C      -1.516886     -2.342320      1.845400
  C      -1.260120     -2.431254      0.461716
  C       0.005976     -2.166529     -0.066403
  C       1.064617     -1.797450      0.767807
  C       0.797066     -1.693330      2.127623
  F       1.796038     -1.331524      2.974027
  C      -0.456820     -1.949470      2.672094
  C      -6.883156     -5.116661      4.220423
  C      -7.155584     -3.834468      3.376774
  C      -6.925912     -2.533697      4.103901
  S      -7.996908     -1.264064      4.016299
  C      -5.743512     -2.376647      4.872089
  O      -4.829240     -3.283246      4.909911
  C      -8.036870     -6.094878      4.103976
  C      -8.501332     -6.735031      5.260845
  C      -9.574523     -7.630349      5.196922
  C     -10.199793     -7.903667      3.978150
  C      -9.722187     -7.259716      2.839124
  F     -10.314269     -7.513178      1.644960
  C      -8.658830     -6.365626      2.874065
  C      -1.542125     -4.675422      6.260786
  C      -2.298155     -4.951829      7.613060
  C      -3.760832     -4.979331      7.372697
  S      -4.447638     -6.326581      6.641092
  C      -4.572466     -3.806264      7.781767
  O      -5.740325     -3.609004      7.479684
  C      -0.046751     -4.629940      6.340744
  C       0.661459     -4.475970      5.132566
  C       2.049853     -4.374319      5.133773
  C       2.762821     -4.429600      6.338862
  C       2.044137     -4.581706      7.522018
  F       2.715830     -4.629835      8.694743
  C       0.655840     -4.681600      7.554047
  H      -3.035701     -2.080673      3.345996
  H      -4.993002     -2.234567      2.004900
  H      -4.085297     -2.691627      0.530624
  H      -3.910438      1.408707      1.925619
  H      -2.061684     -2.683269     -0.234042
  H       0.168499     -2.244296     -1.143297
  H       2.062361     -1.581499      0.382528
  H      -0.564829     -1.820979      3.747745
  H      -6.843439     -4.832087      5.286321
  H      -6.514305     -3.867208      2.477455
  H      -8.196896     -3.826136      3.036779
  H      -5.546868     -1.453121      5.426586
  H      -8.022709     -6.521914      6.219853
  H      -9.932673     -8.116699      6.106555
  H     -11.042347     -8.592947      3.902580
  H      -8.335354     -5.891768      1.944406
  H      -1.939583     -3.555373      5.982205
  H      -1.926549     -5.927475      7.959672
  H      -2.045938     -4.167622      8.345104
  H      -4.026919     -3.077008      8.429661
  H       0.101119     -4.404966      4.197979
  H       2.583548     -4.236165      4.190813
  H       3.850508     -4.347481      6.370137
  H       0.161213     -4.792928      8.519935
  N      -2.381471     -3.181648      4.965847
  H      -1.732388     -2.379787      5.001903
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7479.206817203945
  N      -3.147119     -4.073617      2.702559
  C      -2.819773     -4.979565      1.611667
  C      -2.239605     -6.238829      2.206853
  N      -3.153755     -6.672309      3.295399
  C      -4.317632     -7.367719      2.668314
  C      -5.557907     -7.101264      3.476868
  N      -5.547564     -5.696916      3.865434
  Mo     -3.820233     -4.829370      4.486632
  N      -2.024640     -5.520013      5.237132
  C      -1.521263     -6.879120      5.128609
  C      -2.463375     -7.633834      4.212925
  H      -1.493742     -7.374682      6.117354
  H      -0.489143     -6.874549      4.738734
  H      -3.240083     -8.134005      4.804225
  H      -1.932230     -8.385938      3.608658
  H      -6.444114     -7.329979      2.870124
  H      -5.608968     -7.754003      4.371683
  H      -4.462773     -6.959127      1.661214
  H      -4.100759     -8.442811      2.584148
  H      -2.063193     -4.535452      0.951555
  H      -3.715283     -5.204237      0.997604
  H      -1.243356     -6.042920      2.623881
  H      -2.159899     -7.043628      1.457612
  C      -2.900544     -2.651327      2.415132
  C      -4.051441     -2.115339      1.499466
  C      -3.954072     -0.655433      1.173905
  S      -3.846010     -0.034089     -0.331579
  C      -3.963149      0.321877      2.322934
  O      -3.969351     -0.022287      3.492193
  C      -1.518297     -2.352148      1.837902
  C      -1.276203     -2.422722      0.452189
  C      -0.014294     -2.154370     -0.081377
  C       1.052238     -1.801362      0.749927
  C       0.795742     -1.715596      2.112647
  F       1.803408     -1.370169      2.956493
  C      -0.454610     -1.974172      2.662797
  C      -6.888365     -5.099729      4.201291
  C      -7.167107     -3.829402      3.347245
  C      -6.953692     -2.519201      4.058312
  S      -8.020887     -1.252913      3.958501
  C      -5.772543     -2.350708      4.834630
  O      -4.859136     -3.244161      4.889931
  C      -8.034162     -6.086615      4.091580
  C      -8.492768     -6.722504      5.252364
  C      -9.557401     -7.626675      5.194991
  C     -10.180097     -7.914009      3.979409
  C      -9.708862     -7.273901      2.836403
  F     -10.299901     -7.540838      1.644970
  C      -8.654488     -6.370538      2.864654
  C      -1.517315     -4.708655      6.255370
  C      -2.291687     -4.922166      7.598560
  C      -3.754271     -4.948095      7.348183
  S      -4.444904     -6.305823      6.646082
  C      -4.555412     -3.756078      7.741042
  O      -5.725214     -3.560209      7.454757
  C      -0.031789     -4.655251      6.341747
  C       0.682716     -4.503799      5.136382
  C       2.068953     -4.393201      5.148057
  C       2.772006     -4.437213      6.358187
  C       2.047887     -4.586116      7.537939
  F       2.713797     -4.623348      8.713004
  C       0.661764     -4.692507      7.561479
  H      -3.009137     -2.108424      3.362047
  H      -4.986995     -2.260295      2.063742
  H      -4.106363     -2.692291      0.568281
  H      -3.961462      1.392024      2.014492
  H      -2.085763     -2.663168     -0.237843
  H       0.139843     -2.216733     -1.159795
  H       2.047074     -1.583875      0.360162
  H      -0.555494     -1.860787      3.740259
  H      -6.849896     -4.809415      5.265821
  H      -6.522664     -3.865034      2.450208
  H      -8.206452     -3.832911      3.000474
  H      -5.583534     -1.421692      5.383112
  H      -8.015102     -6.498131      6.208460
  H      -9.911300     -8.109327      6.107470
  H     -11.016160     -8.610532      3.908765
  H      -8.335959     -5.899679      1.932623
  H      -1.958912     -3.538225      5.976829
  H      -1.923559     -5.892345      7.965408
  H      -2.035864     -4.124082      8.313695
  H      -3.993337     -3.024515      8.371993
  H       0.125789     -4.440250      4.199991
  H       2.609608     -4.255909      4.210141
  H       3.858255     -4.348083      6.396580
  H       0.159766     -4.800439      8.522887
  N      -2.361670     -3.157789      5.037960
  H      -1.724467     -2.347449      5.015022
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7480.034652619973
  N      -3.130103     -4.080704      2.700176
  C      -2.809374     -4.984114      1.615925
  C      -2.231145     -6.240922      2.213838
  N      -3.148737     -6.671458      3.300263
  C      -4.319058     -7.355604      2.674500
  C      -5.557012     -7.080580      3.476739
  N      -5.549943     -5.677096      3.858304
  Mo     -3.809706     -4.812036      4.493109
  N      -1.999536     -5.539353      5.250351
  C      -1.515511     -6.902279      5.132283
  C      -2.470085     -7.639612      4.214350
  H      -1.494960     -7.405760      6.116712
  H      -0.483657     -6.909311      4.741977
  H      -3.255329     -8.132577      4.799959
  H      -1.949598     -8.395606      3.606423
  H      -6.441267     -7.307786      2.866763
  H      -5.616353     -7.733266      4.371413
  H      -4.457522     -6.946854      1.666939
  H      -4.105699     -8.431163      2.590952
  H      -2.053273     -4.541104      0.951362
  H      -3.703938     -5.208963      1.000737
  H      -1.236508     -6.050057      2.635264
  H      -2.153441     -7.047961      1.467113
  C      -2.888353     -2.665310      2.429963
  C      -4.057982     -2.128762      1.538909
  C      -3.984262     -0.667060      1.224558
  S      -3.905961     -0.023221     -0.271377
  C      -3.994125      0.297760      2.389514
  O      -3.986032     -0.059816      3.552057
  C      -1.521655     -2.362317      1.836517
  C      -1.292314     -2.417341      0.450654
  C      -0.034773     -2.146060     -0.086933
  C       1.037716     -1.807096      0.740798
  C       0.791341     -1.736547      2.104829
  F       1.807263     -1.405650      2.945440
  C      -0.455586     -1.996572      2.660009
  C      -6.893741     -5.082741      4.182628
  C      -7.179176     -3.824706      3.319128
  C      -6.983799     -2.505490      4.014105
  S      -8.049316     -1.244121      3.901502
  C      -5.804681     -2.323721      4.798122
  O      -4.893579     -3.201503      4.870706
  C      -8.030316     -6.079302      4.077066
  C      -8.484545     -6.711538      5.239965
  C      -9.538907     -7.624831      5.187113
  C     -10.156152     -7.926103      3.974385
  C      -9.690089     -7.289464      2.828925
  F     -10.277437     -7.570000      1.639250
  C      -8.646029     -6.376403      2.852582
  C      -1.492886     -4.738598      6.252966
  C      -2.280731     -4.892379      7.583798
  C      -3.745304     -4.914490      7.328797
  S      -4.440313     -6.281743      6.653794
  C      -4.533196     -3.704706      7.707190
  O      -5.704011     -3.505075      7.435586
  C      -0.017610     -4.682653      6.339484
  C       0.699180     -4.533976      5.135352
  C       2.082513     -4.417781      5.152992
  C       2.779067     -4.454223      6.364684
  C       2.053958     -4.600109      7.542963
  F       2.718204     -4.629721      8.717605
  C       0.670739     -4.709697      7.562613
  H      -2.989778     -2.135438      3.377197
  H      -4.982215     -2.288409      2.115582
  H      -4.123711     -2.699564      0.604658
  H      -4.010536      1.369607      2.090130
  H      -2.108591     -2.648146     -0.233437
  H       0.112402     -2.195464     -1.165756
  H       2.029428     -1.588848      0.347088
  H      -0.550654     -1.896079      3.737276
  H      -6.858559     -4.787532      5.246112
  H      -6.531191     -3.862445      2.424862
  H      -8.216063     -3.840905      2.965153
  H      -5.625262     -1.388626      5.339576
  H      -8.010165     -6.476013      6.193595
  H      -9.889511     -8.104187      6.101210
  H     -10.984473     -8.630228      3.907099
  H      -8.331230     -5.908309      1.919387
  H      -1.982700     -3.509794      5.977270
  H      -1.916226     -5.857984      7.966977
  H      -2.018274     -4.083145      8.282720
  H      -3.950141     -2.973816      8.326696
  H       0.142863     -4.475254      4.199658
  H       2.627260     -4.280947      4.219369
  H       3.863652     -4.360714      6.406357
  H       0.164657     -4.814264      8.520497
  N      -2.347675     -3.127953      5.108237
  H      -1.728299     -2.312344      5.014462
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7480.025162629489
  N      -3.139016     -4.052908      2.684128
  C      -2.805298     -4.958043      1.610620
  C      -2.218756     -6.203200      2.222807
  N      -3.137865     -6.633119      3.305998
  C      -4.300835     -7.333373      2.688928
  C      -5.540201     -7.057743      3.491069
  N      -5.547740     -5.650444      3.845173
  Mo     -3.818883     -4.763536      4.469781
  N      -2.006074     -5.478485      5.268300
  C      -1.518864     -6.841275      5.146243
  C      -2.461961     -7.586479      4.225101
  H      -1.509202     -7.346374      6.128636
  H      -0.482966     -6.845020      4.768942
  H      -3.248552     -8.079396      4.808414
  H      -1.935469     -8.344221      3.625477
  H      -6.421571     -7.304926      2.885554
  H      -5.593985     -7.696641      4.395556
  H      -4.443012     -6.940120      1.676092
  H      -4.077705     -8.407212      2.618853
  H      -2.053220     -4.512947      0.943610
  H      -3.694065     -5.196411      0.993768
  H      -1.230510     -5.997771      2.650537
  H      -2.126705     -7.016362      1.485636
  C      -2.910231     -2.641245      2.395791
  C      -4.080222     -2.114196      1.496663
  C      -4.003508     -0.657087      1.171267
  S      -3.913928     -0.031055     -0.333633
  C      -4.023350      0.317274      2.320987
  O      -4.029217     -0.021328      3.488684
  C      -1.544034     -2.343154      1.797010
  C      -1.312678     -2.404254      0.414849
  C      -0.053686     -2.139586     -0.118294
  C       1.016076     -1.803785      0.709339
  C       0.769523     -1.727617      2.070862
  F       1.786405     -1.400678      2.911798
  C      -0.479003     -1.978748      2.623625
  C      -6.894620     -5.067921      4.155733
  C      -7.197095     -3.833560      3.270074
  C      -7.022297     -2.505816      3.950365
  S      -8.105868     -1.260095      3.819409
  C      -5.851305     -2.303607      4.739430
  O      -4.933253     -3.164798      4.823133
  C      -8.019197     -6.081063      4.072853
  C      -8.460820     -6.697244      5.247028
  C      -9.500853     -7.624286      5.215406
  C     -10.117040     -7.956338      4.012630
  C      -9.664826     -7.335474      2.854983
  F     -10.252237     -7.645477      1.673023
  C      -8.634643     -6.408294      2.857976
  C      -1.463693     -4.745342      6.320162
  C      -2.271895     -4.932703      7.629076
  C      -3.740309     -4.897442      7.353157
  S      -4.443377     -6.238241      6.622015
  C      -4.514851     -3.701102      7.771585
  O      -5.685440     -3.485098      7.505700
  C       0.011901     -4.736727      6.394476
  C       0.720321     -4.504589      5.200711
  C       2.103984     -4.424345      5.210355
  C       2.810473     -4.580694      6.403426
  C       2.095664     -4.807660      7.573464
  F       2.772114     -4.954039      8.732554
  C       0.711689     -4.882826      7.600936
  H      -3.012142     -2.103229      3.336148
  H      -5.005277     -2.269539      2.070259
  H      -4.143874     -2.693226      0.568155
  H      -4.034323      1.383321      2.005626
  H      -2.127820     -2.634012     -0.268607
  H       0.096919     -2.192416     -1.194957
  H       2.008084     -1.592269      0.316815
  H      -0.579299     -1.878238      3.697264
  H      -6.861752     -4.751791      5.213382
  H      -6.547866     -3.875102      2.377691
  H      -8.231940     -3.870445      2.912923
  H      -5.693522     -1.360442      5.273464
  H      -7.987243     -6.438225      6.193231
  H      -9.841241     -8.090343      6.138422
  H     -10.934659     -8.671972      3.961762
  H      -8.330507     -5.953383      1.916571
  H      -1.932172     -3.457818      6.222175
  H      -1.952547     -5.930996      7.967188
  H      -1.983458     -4.173550      8.370174
  H      -3.927548     -3.000259      8.413461
  H       0.156379     -4.351536      4.281992
  H       2.642486     -4.221071      4.286612
  H       3.896037     -4.517913      6.438876
  H       0.213034     -5.055238      8.551097
  N      -2.431314     -3.035356      5.061636
  H      -1.846277     -2.212745      4.906472
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7480.050837006532
  N      -3.116827     -4.069741      2.678858
  C      -2.795410     -4.978048      1.600474
  C      -2.216080     -6.228741      2.206327
  N      -3.139255     -6.657579      3.288512
  C      -4.316266     -7.337070      2.669236
  C      -5.550037     -7.053913      3.476364
  N      -5.551306     -5.645860      3.835081
  Mo     -3.803079     -4.781087      4.468765
  N      -1.980715     -5.523388      5.247427
  C      -1.504744     -6.892446      5.110772
  C      -2.468077     -7.625231      4.199497
  H      -1.489052     -7.403014      6.091375
  H      -0.473281     -6.906190      4.720694
  H      -3.255309     -8.112936      4.787029
  H      -1.955852     -8.387342      3.591268
  H      -6.434684     -7.294286      2.871513
  H      -5.607987     -7.699063      4.377004
  H      -4.454429     -6.934877      1.658754
  H      -4.104912     -8.413531      2.589800
  H      -2.045432     -4.537759      0.928346
  H      -3.688886     -5.209940      0.985953
  H      -1.226015     -6.032143      2.635893
  H      -2.130830     -7.042176      1.467055
  C      -2.890089     -2.650728      2.404088
  C      -4.075943     -2.112056      1.528014
  C      -4.010549     -0.649736      1.219848
  S      -3.939174      0.001766     -0.273915
  C      -4.029678      0.309926      2.388168
  O      -4.031461     -0.050225      3.550844
  C      -1.531978     -2.348699      1.790927
  C      -1.310313     -2.380977      0.403516
  C      -0.050691     -2.111116     -0.131704
  C       1.027668     -1.800212      0.699660
  C       0.788325     -1.754631      2.066404
  F       1.811946     -1.453420      2.909198
  C      -0.459991     -2.010824      2.620941
  C      -6.898778     -5.059476      4.153330
  C      -7.207823     -3.825755      3.268425
  C      -7.034139     -2.499815      3.951266
  S      -8.110972     -1.250227      3.831132
  C      -5.858693     -2.307347      4.745996
  O      -4.938288     -3.171702      4.826323
  C      -8.025256     -6.073143      4.083056
  C      -8.452629     -6.691228      5.264132
  C      -9.493194     -7.621925      5.244016
  C     -10.123542     -7.955509      4.046023
  C      -9.685530     -7.331843      2.882089
  F     -10.286818     -7.642470      1.706537
  C      -8.656377     -6.400899      2.873694
  C      -1.448650     -4.773555      6.277784
  C      -2.285300     -4.887990      7.580570
  C      -3.748192     -4.883440      7.284069
  S      -4.442540     -6.254456      6.603029
  C      -4.532997     -3.674007      7.663526
  O      -5.709054     -3.480106      7.407552
  C       0.022319     -4.736115      6.384248
  C       0.757220     -4.530248      5.198518
  C       2.141481     -4.426223      5.240079
  C       2.821304     -4.530843      6.457513
  C       2.080142     -4.730733      7.618539
  F       2.730492     -4.827963      8.798022
  C       0.695319     -4.827692      7.614255
  H      -2.980589     -2.123086      3.352485
  H      -4.993236     -2.278995      2.112892
  H      -4.152847     -2.680337      0.592862
  H      -4.046410      1.382220      2.088417
  H      -2.132942     -2.590603     -0.280068
  H       0.094071     -2.139504     -1.212092
  H       2.020626     -1.585204      0.306076
  H      -0.555438     -1.938246      3.702170
  H      -6.856656     -4.744368      5.211018
  H      -6.561670     -3.863986      2.372585
  H      -8.243585     -3.864311      2.911951
  H      -5.702538     -1.367804      5.290344
  H      -7.966920     -6.431045      6.206105
  H      -9.822941     -8.089659      6.172300
  H     -10.941736     -8.673962      4.003875
  H      -8.364301     -5.943440      1.927413
  H      -1.968995     -3.466806      6.136917
  H      -1.961905     -5.869367      7.967011
  H      -2.012558     -4.095816      8.294587
  H      -3.943089     -2.948293      8.283210
  H       0.211748     -4.416195      4.261029
  H       2.701715     -4.244068      4.322512
  H       3.906429     -4.448412      6.517851
  H       0.173594     -4.977894      8.558318
  N      -2.410138     -3.081317      5.159809
  H      -1.818433     -2.261535      4.990385
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7480.021893651991
  N      -3.093472     -4.100544      2.701149
  C      -2.783577     -4.998761      1.605572
  C      -2.218196     -6.264426      2.191948
  N      -3.145883     -6.695735      3.270004
  C      -4.338141     -7.346320      2.643182
  C      -5.567316     -7.056915      3.458898
  N      -5.556283     -5.651484      3.838574
  Mo     -3.787674     -4.830380      4.478717
  N      -1.963916     -5.582604      5.217786
  C      -1.486906     -6.954321      5.066673
  C      -2.472704     -7.680832      4.166435
  H      -1.455586     -7.467694      6.045332
  H      -0.462442     -6.970611      4.658445
  H      -3.254039     -8.170096      4.760374
  H      -1.971375     -8.441902      3.546617
  H      -6.456671     -7.281142      2.853305
  H      -5.629561     -7.715483      4.349795
  H      -4.473079     -6.927048      1.638920
  H      -4.143930     -8.425200      2.545950
  H      -2.033521     -4.556680      0.935334
  H      -3.682715     -5.211169      0.991936
  H      -1.225576     -6.083066      2.623200
  H      -2.142277     -7.070529      1.442936
  C      -2.856836     -2.672354      2.434836
  C      -4.047333     -2.121105      1.568900
  C      -3.973472     -0.655724      1.274542
  S      -3.902931      0.009011     -0.214646
  C      -3.982637      0.292968      2.450768
  O      -3.984785     -0.079898      3.611740
  C      -1.502612     -2.364387      1.807451
  C      -1.299559     -2.380910      0.415429
  C      -0.046383     -2.101439     -0.134285
  C       1.042358     -1.795395      0.687063
  C       0.821819     -1.766291      2.059035
  F       1.856287     -1.466993      2.887878
  C      -0.418567     -2.034622      2.629129
  C      -6.898126     -5.059246      4.173256
  C      -7.202230     -3.812810      3.303180
  C      -7.013172     -2.498947      4.006047
  S      -8.076267     -1.235359      3.907850
  C      -5.829711     -2.334184      4.800255
  O      -4.915303     -3.214672      4.860384
  C      -8.034452     -6.064155      4.102041
  C      -8.454952     -6.693606      5.281515
  C      -9.503362     -7.618539      5.260894
  C     -10.148319     -7.934617      4.063424
  C      -9.717035     -7.299476      2.901529
  F     -10.331848     -7.592348      1.727736
  C      -8.680821     -6.373970      2.893976
  C      -1.466088     -4.789554      6.213264
  C      -2.308574     -4.847724      7.511228
  C      -3.763834     -4.903020      7.210558
  S      -4.449799     -6.308174      6.586162
  C      -4.572009     -3.698358      7.557332
  O      -5.758075     -3.537667      7.319316
  C      -0.001429     -4.697063      6.346325
  C       0.762221     -4.531241      5.170792
  C       2.144302     -4.387262      5.246232
  C       2.791997     -4.408469      6.487512
  C       2.021978     -4.568056      7.637315
  F       2.639540     -4.586520      8.838681
  C       0.639820     -4.704710      7.598750
  H      -2.936295     -2.150761      3.389777
  H      -4.962472     -2.289508      2.158264
  H      -4.133737     -2.680901      0.629029
  H      -3.990398      1.369309      2.161817
  H      -2.132151     -2.584476     -0.259356
  H       0.084457     -2.116542     -1.217994
  H       2.030035     -1.571180      0.281911
  H      -0.503932     -1.976891      3.714768
  H      -6.846495     -4.757468      5.234339
  H      -6.560299     -3.843859      2.403421
  H      -8.239405     -3.838517      2.948715
  H      -5.665390     -1.403605      5.358683
  H      -7.957650     -6.447509      6.222688
  H      -9.827638     -8.095212      6.187994
  H     -10.972578     -8.648019      4.020758
  H      -8.395179     -5.906979      1.948857
  H      -2.085481     -3.454230      5.996698
  H      -1.958250     -5.799055      7.949208
  H      -2.066882     -4.014799      8.190651
  H      -3.982401     -2.934599      8.144977
  H       0.241499     -4.482894      4.212273
  H       2.729103     -4.240237      4.337086
  H       3.873680     -4.293320      6.573401
  H       0.093876     -4.822580      8.535391
  N      -2.357357     -3.201852      5.246566
  H      -1.743245     -2.408527      5.031266
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7480.066358094610
  N      -3.094888     -4.080258      2.674464
  C      -2.778408     -4.990908      1.592540
  C      -2.207973     -6.245998      2.196455
  N      -3.137707     -6.673588      3.275691
  C      -4.326026     -7.336538      2.655757
  C      -5.556039     -7.042953      3.466483
  N      -5.553885     -5.631989      3.820120
  Mo     -3.789712     -4.789430      4.458874
  N      -1.961328     -5.546670      5.232910
  C      -1.488065     -6.920184      5.083122
  C      -2.467715     -7.647337      4.183117
  H      -1.467358     -7.434020      6.062336
  H      -0.460270     -6.939461      4.683555
  H      -3.252283     -8.130432      4.778202
  H      -1.966210     -8.414345      3.570523
  H      -6.442562     -7.283688      2.863007
  H      -5.617784     -7.688362      4.367230
  H      -4.460243     -6.931016      1.645650
  H      -4.126051     -8.415565      2.571942
  H      -2.030715     -4.553417      0.916431
  H      -3.674619     -5.217801      0.979075
  H      -1.219098     -6.053253      2.631676
  H      -2.123245     -7.061032      1.457820
  C      -2.876052     -2.654085      2.400355
  C      -4.073511     -2.114274      1.535957
  C      -4.015480     -0.649411      1.237072
  S      -3.950739      0.014724     -0.251759
  C      -4.039169      0.301737      2.413437
  O      -4.044386     -0.069823      3.573958
  C      -1.523222     -2.347296      1.775152
  C      -1.307908     -2.361110      0.385292
  C      -0.048281     -2.082837     -0.150318
  C       1.033425     -1.782689      0.683421
  C       0.799488     -1.758326      2.053367
  F       1.826073     -1.466906      2.895867
  C      -0.447353     -2.024304      2.608903
  C      -6.900973     -5.042866      4.141160
  C      -7.215987     -3.816343      3.248366
  C      -7.043803     -2.490370      3.931348
  S      -8.114230     -1.236929      3.811974
  C      -5.866535     -2.305550      4.733652
  O      -4.945673     -3.172470      4.812717
  C      -8.028461     -6.058974      4.092215
  C      -8.439121     -6.670633      5.284331
  C      -9.477817     -7.606304      5.283973
  C     -10.122720     -7.951227      4.094775
  C      -9.701696     -7.333080      2.920146
  F     -10.317188     -7.653853      1.754101
  C      -8.675639     -6.397067      2.892346
  C      -1.433028     -4.799611      6.261564
  C      -2.299928     -4.871923      7.551859
  C      -3.761441     -4.881425      7.234269
  S      -4.442331     -6.268828      6.563715
  C      -4.561301     -3.682076      7.619621
  O      -5.746728     -3.511037      7.390518
  C       0.032567     -4.740937      6.386193
  C       0.783763     -4.522364      5.211106
  C       2.168192     -4.404453      5.274814
  C       2.830943     -4.504940      6.504137
  C       2.073431     -4.715790      7.654391
  F       2.706981     -4.811345      8.843661
  C       0.688668     -4.827132      7.627808
  H      -2.958991     -2.128792      3.352496
  H      -4.985787     -2.289788      2.127680
  H      -4.157630     -2.678414      0.598270
  H      -4.055675      1.377523      2.121657
  H      -2.134922     -2.561129     -0.297701
  H       0.093789     -2.094476     -1.232847
  H       2.025986     -1.560313      0.288896
  H      -0.543204     -1.973449      3.694941
  H      -6.850973     -4.720277      5.196222
  H      -6.571067     -3.855263      2.350895
  H      -8.251391     -3.858697      2.889775
  H      -5.716739     -1.367003      5.284087
  H      -7.941110     -6.402008      6.219164
  H      -9.794753     -8.068994      6.220859
  H     -10.939785     -8.673858      4.067744
  H      -8.397887     -5.944062      1.937911
  H      -2.022552     -3.448949      6.185545
  H      -1.986916     -5.849787      7.960569
  H      -2.035980     -4.072997      8.263003
  H      -3.970293     -2.944575      8.228013
  H       0.250227     -4.412082      4.264605
  H       2.743093     -4.215370      4.366179
  H       3.915588     -4.411886      6.581515
  H       0.151824     -4.988135      8.563579
  N      -2.406416     -3.136455      5.230851
  H      -1.808710     -2.334425      4.999317
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7480.076428975719
  N      -3.069696     -4.086023      2.664801
  C      -2.760467     -4.997692      1.581767
  C      -2.198950     -6.256534      2.185556
  N      -3.134315     -6.682714      3.262004
  C      -4.331962     -7.332196      2.644831
  C      -5.556691     -7.029638      3.460368
  N      -5.551057     -5.616468      3.803608
  Mo     -3.773547     -4.789428      4.444711
  N      -1.944551     -5.566626      5.219313
  C      -1.477421     -6.942693      5.058536
  C      -2.469730     -7.662238      4.165839
  H      -1.455057     -7.461313      6.035354
  H      -0.451890     -6.966437      4.653302
  H      -3.255053     -8.138718      4.765074
  H      -1.979518     -8.434362      3.550176
  H      -6.446011     -7.272485      2.861232
  H      -5.619195     -7.671886      4.363478
  H      -4.464052     -6.925151      1.635025
  H      -4.141238     -8.412914      2.558778
  H      -2.013376     -4.564059      0.901929
  H      -3.659107     -5.218970      0.969555
  H      -1.212038     -6.068121      2.626956
  H      -2.114140     -7.072448      1.447762
  C      -2.860595     -2.657593      2.395228
  C      -4.070239     -2.120625      1.545684
  C      -4.026953     -0.653624      1.256259
  S      -3.972440      0.023809     -0.226708
  C      -4.060706      0.288502      2.441049
  O      -4.069620     -0.093634      3.598027
  C      -1.516104     -2.344693      1.759503
  C      -1.309840     -2.339523      0.368691
  C      -0.052172     -2.054900     -0.168929
  C       1.034261     -1.768205      0.664065
  C       0.808350     -1.764758      2.035958
  F       1.839897     -1.486265      2.876684
  C      -0.435872     -2.037794      2.593748
  C      -6.896419     -5.025260      4.126121
  C      -7.217469     -3.808484      3.224664
  C      -7.047933     -2.481324      3.904148
  S      -8.111770     -1.224831      3.782973
  C      -5.871711     -2.301743      4.714791
  O      -4.951773     -3.166550      4.793966
  C      -8.022854     -6.043572      4.100820
  C      -8.414632     -6.646983      5.303691
  C      -9.449212     -7.587163      5.325335
  C     -10.108772     -7.945038      4.147789
  C      -9.706975     -7.334296      2.962477
  F     -10.337424     -7.667149      1.807800
  C      -8.686002     -6.393476      2.912924
  C      -1.425734     -4.827411      6.249950
  C      -2.314893     -4.867373      7.528120
  C      -3.772082     -4.883712      7.188791
  S      -4.443911     -6.278490      6.523672
  C      -4.581041     -3.690340      7.577174
  O      -5.770816     -3.533392      7.363071
  C       0.033762     -4.752064      6.392567
  C       0.798846     -4.519643      5.228795
  C       2.181311     -4.389400      5.313083
  C       2.827521     -4.490245      6.551392
  C       2.056258     -4.714498      7.690166
  F       2.674498     -4.812417      8.887138
  C       0.673109     -4.837746      7.643462
  H      -2.937055     -2.136676      3.349967
  H      -4.975237     -2.308451      2.144541
  H      -4.159767     -2.680259      0.605672
  H      -4.082681      1.366499      2.157374
  H      -2.141779     -2.529109     -0.311506
  H       0.084784     -2.050085     -1.252282
  H       2.024969     -1.540767      0.267494
  H      -0.527907     -2.006657      3.681721
  H      -6.837744     -4.692435      5.177452
  H      -6.573020     -3.849196      2.326769
  H      -8.252264     -3.856242      2.864417
  H      -5.727979     -1.365126      5.271011
  H      -7.904219     -6.368671      6.229099
  H      -9.751544     -8.043215      6.270405
  H     -10.922959     -8.671511      4.137813
  H      -8.424203     -5.946429      1.951032
  H      -2.067419     -3.442216      6.243250
  H      -2.012601     -5.841691      7.955106
  H      -2.057160     -4.063600      8.236338
  H      -3.988363     -2.944709      8.177000
  H       0.276821     -4.410389      4.275692
  H       2.768281     -4.190815      4.414114
  H       3.910236     -4.388096      6.644408
  H       0.123413     -5.010716      8.569784
  N      -2.407028     -3.163589      5.284776
  H      -1.809988     -2.378867      5.000130
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7480.092295344224
  N      -3.058963     -4.097420      2.688784
  C      -2.749033     -4.993222      1.586433
  C      -2.198956     -6.264073      2.174648
  N      -3.138231     -6.697072      3.243588
  C      -4.340997     -7.332547      2.622962
  C      -5.562686     -7.029136      3.451460
  N      -5.550219     -5.616835      3.803823
  Mo     -3.768231     -4.823281      4.434266
  N      -1.955367     -5.580221      5.181951
  C      -1.467553     -6.952019      5.017417
  C      -2.466464     -7.681964      4.135938
  H      -1.429917     -7.468865      5.993632
  H      -0.445793     -6.964485      4.603184
  H      -3.240488     -8.164421      4.743754
  H      -1.977448     -8.450877      3.515431
  H      -6.456562     -7.267722      2.856835
  H      -5.620740     -7.676732      4.350307
  H      -4.476028     -6.916499      1.617385
  H      -4.160797     -8.414048      2.525881
  H      -2.000902     -4.552755      0.913659
  H      -3.649379     -5.196815      0.972303
  H      -1.214382     -6.080266      2.622055
  H      -2.111704     -7.071736      1.429241
  C      -2.839792     -2.661605      2.408880
  C      -4.040248     -2.121213      1.549278
  C      -3.973989     -0.655161      1.258618
  S      -3.894505      0.007377     -0.234609
  C      -4.006199      0.290953      2.427462
  O      -4.034754     -0.079963      3.590224
  C      -1.489914     -2.346735      1.768051
  C      -1.299770     -2.345452      0.376525
  C      -0.050165     -2.056691     -0.177231
  C       1.042649     -1.760293      0.639308
  C       0.837702     -1.752925      2.013691
  F       1.879051     -1.459875      2.834217
  C      -0.396609     -2.033135      2.589581
  C      -6.885995     -5.025929      4.141918
  C      -7.203682     -3.802804      3.248146
  C      -7.014112     -2.489542      3.951382
  S      -8.071673     -1.221393      3.849478
  C      -5.834302     -2.338028      4.759523
  O      -4.921287     -3.218665      4.810993
  C      -8.019658     -6.037952      4.128610
  C      -8.397558     -6.642437      5.334865
  C      -9.435885     -7.577636      5.368939
  C     -10.113486     -7.929251      4.199700
  C      -9.725761     -7.317409      3.010833
  F     -10.373311     -7.643471      1.863548
  C      -8.700909     -6.380986      2.949548
  C      -1.458304     -4.822349      6.213391
  C      -2.351963     -4.868761      7.493304
  C      -3.800502     -4.919515      7.138986
  S      -4.458325     -6.328037      6.473010
  C      -4.638905     -3.756991      7.522025
  O      -5.836436     -3.631048      7.309072
  C       0.001697     -4.719512      6.372007
  C       0.785108     -4.474063      5.225877
  C       2.165272     -4.329932      5.336759
  C       2.790271     -4.426588      6.585250
  C       2.000118     -4.662968      7.707004
  F       2.594167     -4.759836      8.917181
  C       0.619658     -4.802410      7.632381
  H      -2.910676     -2.132990      3.365582
  H      -4.949674     -2.300219      2.142972
  H      -4.128925     -2.682219      0.610922
  H      -4.006519      1.366928      2.138430
  H      -2.138390     -2.540815     -0.292505
  H       0.073605     -2.054455     -1.261657
  H       2.025666     -1.527205      0.228293
  H      -0.478773     -2.000259      3.676733
  H      -6.817472     -4.695924      5.193145
  H      -6.564403     -3.838741      2.346934
  H      -8.239653     -3.838780      2.891306
  H      -5.688346     -1.411579      5.330638
  H      -7.873540     -6.370105      6.253884
  H      -9.726732     -8.034190      6.316772
  H     -10.930806     -8.651621      4.199522
  H      -8.451466     -5.933229      1.985189
  H      -2.165944     -3.393981      6.273050
  H      -2.047787     -5.834158      7.937761
  H      -2.114653     -4.060712      8.203424
  H      -4.064519     -2.984501      8.119284
  H       0.283729     -4.370043      4.261848
  H       2.768578     -4.125833      4.451225
  H       3.869504     -4.313817      6.698003
  H       0.054824     -4.987572      8.546708
  N      -2.414303     -3.268336      5.293147
  H      -1.799806     -2.534434      4.932397
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7480.111185002489
  N      -3.037352     -4.116185      2.718275
  C      -2.732167     -4.995929      1.601324
  C      -2.193253     -6.276716      2.176919
  N      -3.137911     -6.712359      3.238195
  C      -4.344303     -7.330785      2.610914
  C      -5.563606     -7.023523      3.442506
  N      -5.542535     -5.613730      3.804248
  Mo     -3.755389     -4.853044      4.437049
  N      -1.967122     -5.601476      5.163128
  C      -1.464823     -6.967249      4.999009
  C      -2.468133     -7.703714      4.121929
  H      -1.419442     -7.483529      5.974201
  H      -0.444114     -6.970737      4.582332
  H      -3.238385     -8.188993      4.731013
  H      -1.981491     -8.470269      3.497811
  H      -6.459390     -7.252185      2.847205
  H      -5.625038     -7.676793      4.336246
  H      -4.475379     -6.905228      1.609232
  H      -4.174760     -8.412622      2.504337
  H      -1.980834     -4.550165      0.935009
  H      -3.633157     -5.181953      0.984503
  H      -1.210588     -6.101875      2.629830
  H      -2.107222     -7.077360      1.425209
  C      -2.807781     -2.680194      2.435829
  C      -4.011567     -2.147102      1.581217
  C      -3.945092     -0.682389      1.287800
  S      -3.868564     -0.028554     -0.212038
  C      -3.974422      0.264804      2.447150
  O      -4.003313     -0.099652      3.612500
  C      -1.466421     -2.359014      1.777136
  C      -1.308450     -2.366884      0.384081
  C      -0.076646     -2.070543     -0.201162
  C       1.029208     -1.755174      0.584705
  C       0.859348     -1.737294      1.962300
  F       1.917122     -1.420068      2.749681
  C      -0.356168     -2.027608      2.570699
  C      -6.868806     -5.018929      4.147356
  C      -7.172838     -3.789343      3.261008
  C      -6.965364     -2.487497      3.980304
  S      -8.006547     -1.203759      3.889696
  C      -5.784206     -2.362766      4.788651
  O      -4.885489     -3.256798      4.822911
  C      -8.010428     -6.021025      4.133075
  C      -8.387084     -6.627872      5.336990
  C      -9.431050     -7.554336      5.371687
  C     -10.116165     -7.894898      4.205068
  C      -9.729907     -7.280876      3.018414
  F     -10.384966     -7.596057      1.872634
  C      -8.698872     -6.352453      2.956746
  C      -1.498574     -4.817405      6.193500
  C      -2.377844     -4.877877      7.478309
  C      -3.820445     -4.961315      7.123398
  S      -4.472979     -6.372250      6.453398
  C      -4.680213     -3.827936      7.522689
  O      -5.885439     -3.728080      7.330619
  C      -0.039191     -4.681906      6.352845
  C       0.748857     -4.419317      5.217240
  C       2.125121     -4.255688      5.341915
  C       2.740513     -4.347396      6.593047
  C       1.945257     -4.600315      7.704707
  F       2.528047     -4.694535      8.920559
  C       0.569146     -4.760847      7.616131
  H      -2.872000     -2.147445      3.390098
  H      -4.916538     -2.325936      2.179640
  H      -4.104191     -2.711102      0.646065
  H      -3.972820      1.338549      2.155891
  H      -2.159640     -2.576131     -0.262221
  H       0.021289     -2.075978     -1.286716
  H       1.997604     -1.513882      0.148306
  H      -0.414288     -1.983476      3.655560
  H      -6.796511     -4.694746      5.200038
  H      -6.533548     -3.823869      2.360558
  H      -8.207866     -3.811753      2.901811
  H      -5.629985     -1.444846      5.368984
  H      -7.857450     -6.364678      6.253677
  H      -9.720369     -8.012425      6.317570
  H     -10.937820     -8.610139      4.205568
  H      -8.451393     -5.902733      1.994464
  H      -2.289452     -3.329850      6.329262
  H      -2.054767     -5.833990      7.926040
  H      -2.156058     -4.067679      8.189905
  H      -4.118005     -3.045316      8.121582
  H       0.258120     -4.320911      4.248790
  H       2.734467     -4.041894      4.465631
  H       3.815555     -4.219600      6.714743
  H       0.000174     -4.960405      8.522659
  N      -2.381714     -3.367392      5.313141
  H      -1.753813     -2.698844      4.871403
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7480.122349380139
  N      -3.015095     -4.132128      2.735813
  C      -2.715577     -4.999189      1.604816
  C      -2.189992     -6.291112      2.167536
  N      -3.138871     -6.729483      3.223062
  C      -4.351595     -7.330932      2.593066
  C      -5.566122     -7.018754      3.432468
  N      -5.535126     -5.609765      3.799070
  Mo     -3.740767     -4.882581      4.429342
  N      -1.970675     -5.623478      5.136381
  C      -1.453631     -6.984004      4.965784
  C      -2.465939     -7.725916      4.098411
  H      -1.394895     -7.501162      5.939209
  H      -0.436839     -6.978200      4.539982
  H      -3.228822     -8.212277      4.714958
  H      -1.984753     -8.492125      3.470074
  H      -6.465882     -7.241852      2.840938
  H      -5.626611     -7.674738      4.323740
  H      -4.481944     -6.896146      1.595440
  H      -4.194689     -8.413463      2.476496
  H      -1.962365     -4.551010      0.942361
  H      -3.619472     -5.167612      0.988393
  H      -1.208959     -6.124326      2.625782
  H      -2.104425     -7.085097      1.409587
  C      -2.783316     -2.693439      2.444514
  C      -3.984053     -2.171426      1.581728
  C      -3.917459     -0.707609      1.285273
  S      -3.826895     -0.063514     -0.220481
  C      -3.959401      0.242057      2.434387
  O      -4.003554     -0.115663      3.602338
  C      -1.442092     -2.363629      1.782310
  C      -1.301144     -2.369882      0.388882
  C      -0.080087     -2.063386     -0.212187
  C       1.031055     -1.737488      0.557878
  C       0.881574     -1.721803      1.937123
  F       1.946803     -1.389907      2.706049
  C      -0.321770     -2.025644      2.562270
  C      -6.851135     -5.008951      4.152007
  C      -7.145009     -3.774251      3.270780
  C      -6.918786     -2.483670      4.005487
  S      -7.943643     -1.184683      3.925792
  C      -5.737607     -2.386943      4.816608
  O      -4.850490     -3.293581      4.831971
  C      -8.002721     -5.999766      4.149210
  C      -8.368296     -6.606653      5.355800
  C      -9.418542     -7.524435      5.401950
  C     -10.121541     -7.856023      4.243911
  C      -9.746537     -7.241789      3.054535
  F     -10.418980     -7.547936      1.916445
  C      -8.709175     -6.321488      2.981812
  C      -1.531935     -4.823577      6.170899
  C      -2.406522     -4.898620      7.459077
  C      -3.842488     -5.010709      7.099120
  S      -4.481093     -6.422423      6.412249
  C      -4.727410     -3.915826      7.529051
  O      -5.940206     -3.847471      7.361456
  C      -0.075944     -4.650003      6.338821
  C       0.719865     -4.372026      5.214714
  C       2.091567     -4.184771      5.356710
  C       2.693739     -4.265537      6.613797
  C       1.890214     -4.533930      7.714211
  F       2.458235     -4.620930      8.937867
  C       0.519031     -4.720077      7.607783
  H      -2.849923     -2.153071      3.395843
  H      -4.890495     -2.352016      2.176463
  H      -4.069717     -2.739365      0.648971
  H      -3.951171      1.314108      2.140217
  H      -2.158388     -2.585894     -0.245880
  H       0.003713     -2.067386     -1.298249
  H       1.990090     -1.485817      0.108428
  H      -0.366658     -1.983703      3.645876
  H      -6.768910     -4.685779      5.204119
  H      -6.506449     -3.808039      2.370243
  H      -8.179720     -3.783911      2.911013
  H      -5.578375     -1.479077      5.410028
  H      -7.824639     -6.351267      6.265664
  H      -9.698684     -7.982410      6.349873
  H     -10.948301     -8.564308      4.253505
  H      -8.471699     -5.871329      2.017943
  H      -2.404446     -3.308598      6.398086
  H      -2.072789     -5.847541      7.912613
  H      -2.201645     -4.088589      8.175525
  H      -4.176951     -3.117803      8.123982
  H       0.242379     -4.285411      4.239302
  H       2.709088     -3.963232      4.489602
  H       3.764307     -4.119744      6.747714
  H      -0.056677     -4.934125      8.505767
  N      -2.358373     -3.468629      5.325959
  H      -1.726404     -2.858348      4.818202
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7480.126839652447
  N      -3.013504     -4.134475      2.767236
  C      -2.714119     -4.989680      1.634150
  C      -2.184242     -6.277017      2.196931
  N      -3.136636     -6.714644      3.245752
  C      -4.342366     -7.312361      2.605832
  C      -5.559850     -7.004993      3.435811
  N      -5.534973     -5.600989      3.812213
  Mo     -3.745768     -4.869481      4.454737
  N      -1.987431     -5.616138      5.151961
  C      -1.469325     -6.973399      4.985884
  C      -2.477143     -7.717171      4.113404
  H      -1.416739     -7.491300      5.957646
  H      -0.448761     -6.965131      4.569558
  H      -3.246792     -8.208102      4.716404
  H      -1.993318     -8.477653      3.482365
  H      -6.455016     -7.217883      2.834734
  H      -5.629747     -7.669574      4.319249
  H      -4.464666     -6.874703      1.609260
  H      -4.180333     -8.393060      2.487687
  H      -1.957266     -4.533902      0.978023
  H      -3.611899     -5.155376      1.010435
  H      -1.205404     -6.113147      2.657626
  H      -2.100169     -7.070196      1.439752
  C      -2.752821     -2.704546      2.496196
  C      -3.967385     -2.169308      1.669157
  C      -3.896560     -0.706789      1.375972
  S      -3.844773     -0.057293     -0.129842
  C      -3.902347      0.236813      2.527893
  O      -3.918079     -0.123654      3.694390
  C      -1.435508     -2.389495      1.793907
  C      -1.336474     -2.423832      0.401020
  C      -0.134362     -2.134638     -0.239736
  C       0.997100     -1.797608      0.489388
  C       0.888007     -1.748094      1.869475
  F       1.975974     -1.400624      2.597035
  C      -0.296660     -2.032830      2.534792
  C      -6.854442     -5.010454      4.147813
  C      -7.142690     -3.780153      3.264952
  C      -6.929006     -2.487983      3.997408
  S      -7.957389     -1.193638      3.913770
  C      -5.748030     -2.382204      4.806493
  O      -4.865821     -3.283759      4.829729
  C      -7.994632     -6.010799      4.117953
  C      -8.381097     -6.620244      5.314171
  C      -9.423854     -7.543144      5.337714
  C     -10.098738     -7.878320      4.167122
  C      -9.702973     -7.262436      2.987821
  F     -10.349152     -7.572181      1.836322
  C      -8.671703     -6.336626      2.937320
  C      -1.550712     -4.809411      6.174107
  C      -2.400067     -4.865343      7.464996
  C      -3.835056     -4.980071      7.118556
  S      -4.508853     -6.388980      6.463139
  C      -4.706100     -3.879873      7.556293
  O      -5.925396     -3.823112      7.439152
  C      -0.094107     -4.640340      6.318950
  C       0.689769     -4.355694      5.191223
  C       2.061085     -4.173142      5.322882
  C       2.673106     -4.263799      6.570728
  C       1.881052     -4.534632      7.675281
  F       2.459567     -4.628613      8.892469
  C       0.510884     -4.714505      7.580701
  H      -2.792065     -2.175124      3.449122
  H      -4.858372     -2.345024      2.284486
  H      -4.082242     -2.733060      0.738035
  H      -3.902801      1.307358      2.237193
  H      -2.211180     -2.650921     -0.201582
  H      -0.081615     -2.162110     -1.324731
  H       1.941114     -1.559830      0.008120
  H      -0.314312     -1.956200      3.612377
  H      -6.790116     -4.694915      5.203493
  H      -6.499005     -3.812189      2.369135
  H      -8.173376     -3.795326      2.895697
  H      -5.589731     -1.470099      5.390465
  H      -7.860174     -6.361353      6.233088
  H      -9.720366     -8.002281      6.277109
  H     -10.919004     -8.590144      4.159129
  H      -8.417228     -5.885486      1.981326
  H      -2.459912     -3.224876      6.395737
  H      -2.052970     -5.811048      7.910406
  H      -2.183082     -4.053881      8.174128
  H      -4.150639     -3.107009      8.165812
  H       0.203979     -4.254904      4.224147
  H       2.671165     -3.946067      4.456166
  H       3.742560     -4.121057      6.695007
  H      -0.056118     -4.928720      8.480213
  N      -2.360300     -3.446936      5.349523
  H      -1.750123     -2.881109      4.778703
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7480.131285346105
  N      -2.994647     -4.131322      2.759576
  C      -2.696118     -4.988360      1.626982
  C      -2.173833     -6.279221      2.190915
  N      -3.131451     -6.715573      3.236830
  C      -4.340509     -7.307217      2.597006
  C      -5.555295     -6.997219      3.430808
  N      -5.529165     -5.591221      3.797577
  Mo     -3.735221     -4.866495      4.442460
  N      -1.978350     -5.622779      5.141427
  C      -1.465663     -6.982045      4.976278
  C      -2.478838     -7.720793      4.107101
  H      -1.412882     -7.499349      5.948531
  H      -0.446241     -6.977879      4.556958
  H      -3.251520     -8.203616      4.712800
  H      -2.001517     -8.487292      3.478157
  H      -6.452353     -7.215474      2.834322
  H      -5.621763     -7.657006      4.318178
  H      -4.462184     -6.867686      1.601094
  H      -4.183560     -8.388562      2.476751
  H      -1.937807     -4.535610      0.970549
  H      -3.594599     -5.150372      1.003127
  H      -1.197060     -6.117740      2.656811
  H      -2.087604     -7.072531      1.433902
  C      -2.752290     -2.698631      2.481962
  C      -3.971201     -2.183533      1.648399
  C      -3.922478     -0.720315      1.354220
  S      -3.864508     -0.070414     -0.150915
  C      -3.955994      0.223559      2.506049
  O      -3.982582     -0.137759      3.672056
  C      -1.436138     -2.369959      1.784140
  C      -1.333114     -2.398683      0.391135
  C      -0.130758     -2.100220     -0.245271
  C       0.996955     -1.760224      0.488672
  C       0.884175     -1.718125      1.869021
  F       1.969109     -1.369365      2.600488
  C      -0.300967     -2.012099      2.530041
  C      -6.847205     -4.998847      4.135842
  C      -7.138894     -3.774567      3.246315
  C      -6.924893     -2.480530      3.975085
  S      -7.945340     -1.181546      3.882390
  C      -5.746266     -2.378061      4.790185
  O      -4.864511     -3.279137      4.814211
  C      -7.988623     -5.998380      4.124965
  C      -8.357626     -6.604812      5.328473
  C      -9.399265     -7.528680      5.369362
  C     -10.090733     -7.867504      4.209276
  C      -9.712628     -7.254014      3.022762
  F     -10.375291     -7.567104      1.881489
  C      -8.682903     -6.327361      2.955025
  C      -1.543059     -4.817443      6.163948
  C      -2.408159     -4.857728      7.448160
  C      -3.843384     -4.980442      7.095093
  S      -4.505810     -6.393529      6.435252
  C      -4.728427     -3.911019      7.581258
  O      -5.950822     -3.877913      7.496824
  C      -0.086853     -4.656234      6.323603
  C       0.714390     -4.397423      5.201720
  C       2.085525     -4.223698      5.349082
  C       2.680663     -4.300575      6.606182
  C       1.872223     -4.549065      7.704186
  F       2.434278     -4.630888      8.929984
  C       0.501664     -4.718095      7.594219
  H      -2.801308     -2.164622      3.431674
  H      -4.861939     -2.373119      2.260137
  H      -4.072788     -2.750397      0.717550
  H      -3.962528      1.294324      2.215574
  H      -2.204822     -2.629793     -0.214588
  H      -0.074671     -2.123219     -1.330452
  H       1.941309     -1.515526      0.011009
  H      -0.321993     -1.941530      3.608602
  H      -6.775329     -4.673853      5.188208
  H      -6.494449     -3.809236      2.350980
  H      -8.169392     -3.792577      2.876280
  H      -5.591034     -1.466768      5.376815
  H      -7.823121     -6.343415      6.239120
  H      -9.682051     -7.985585      6.314331
  H     -10.910606     -8.580151      4.214885
  H      -8.442947     -5.878088      1.994131
  H      -2.451652     -3.209464      6.414411
  H      -2.066137     -5.798807      7.907889
  H      -2.196209     -4.042196      8.154353
  H      -4.171532     -3.128821      8.178836
  H       0.242929     -4.310677      4.226023
  H       2.709284     -4.015209      4.487226
  H       3.749907     -4.165339      6.742145
  H      -0.079070     -4.915161      8.489126
  N      -2.373379     -3.451714      5.376687
  H      -1.766176     -2.897365      4.791686
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7480.136325857851
  N      -2.970413     -4.128219      2.748328
  C      -2.684310     -4.981656      1.609344
  C      -2.167227     -6.279275      2.166013
  N      -3.122950     -6.717734      3.213962
  C      -4.338082     -7.302837      2.578506
  C      -5.545491     -6.993129      3.424391
  N      -5.516201     -5.584769      3.779668
  Mo     -3.715880     -4.870257      4.423859
  N      -1.966983     -5.636230      5.125156
  C      -1.451154     -6.992301      4.949966
  C      -2.470311     -7.726264      4.082066
  H      -1.391713     -7.514713      5.919278
  H      -0.434486     -6.983260      4.524140
  H      -3.242259     -8.204928      4.692032
  H      -1.999555     -8.495736      3.451618
  H      -6.448180     -7.219128      2.839297
  H      -5.600249     -7.646781      4.317086
  H      -4.465349     -6.857673      1.585696
  H      -4.187227     -8.384385      2.451305
  H      -1.928245     -4.531276      0.949139
  H      -3.589408     -5.134270      0.992555
  H      -1.189789     -6.121476      2.631731
  H      -2.082474     -7.069398      1.405288
  C      -2.739412     -2.693996      2.471981
  C      -3.969361     -2.171847      1.659047
  C      -3.925333     -0.705708      1.378308
  S      -3.872660     -0.041328     -0.120321
  C      -3.954674      0.226933      2.539611
  O      -3.984570     -0.146520      3.701648
  C      -1.428330     -2.372998      1.762066
  C      -1.340918     -2.370460      0.367210
  C      -0.137605     -2.085626     -0.274730
  C       1.006627     -1.793942      0.455954
  C       0.909765     -1.787539      1.838728
  F       2.011884     -1.491302      2.568422
  C      -0.275945     -2.067832      2.504120
  C      -6.830856     -4.989187      4.125869
  C      -7.125621     -3.768554      3.232290
  C      -6.907383     -2.475557      3.961675
  S      -7.916228     -1.168647      3.863589
  C      -5.733777     -2.384718      4.786580
  O      -4.852668     -3.286449      4.804503
  C      -7.975503     -5.985249      4.138803
  C      -8.319555     -6.592181      5.349767
  C      -9.360625     -7.515855      5.411914
  C     -10.076687     -7.853611      4.266224
  C      -9.723596     -7.239051      3.072356
  F     -10.410392     -7.551048      1.945033
  C      -8.695023     -6.312628      2.983521
  C      -1.556092     -4.833979      6.160665
  C      -2.445946     -4.878644      7.432382
  C      -3.876313     -5.016081      7.058265
  S      -4.512179     -6.429087      6.375915
  C      -4.785161     -3.977746      7.570728
  O      -6.007337     -3.969587      7.491855
  C      -0.104297     -4.649546      6.342356
  C       0.706558     -4.398271      5.225545
  C       2.072452     -4.198696      5.385009
  C       2.654191     -4.245410      6.650302
  C       1.836634     -4.489369      7.743560
  F       2.385774     -4.542602      8.976866
  C       0.469520     -4.681193      7.621058
  H      -2.772690     -2.162798      3.423872
  H      -4.851452     -2.368141      2.281376
  H      -4.082595     -2.730107      0.724385
  H      -3.953021      1.300999      2.260830
  H      -2.223946     -2.566837     -0.234634
  H      -0.093048     -2.082535     -1.360998
  H       1.952621     -1.561875     -0.025464
  H      -0.283415     -2.030313      3.585295
  H      -6.747214     -4.654386      5.174252
  H      -6.480242     -3.804257      2.337514
  H      -8.156230     -3.786807      2.862291
  H      -5.582738     -1.480230      5.385312
  H      -7.765144     -6.332098      6.249147
  H      -9.623840     -7.973258      6.362606
  H     -10.896731     -8.566163      4.288616
  H      -8.475340     -5.862693      2.017781
  H      -2.496593     -3.219151      6.412496
  H      -2.106619     -5.812136      7.910300
  H      -2.253665     -4.058274      8.138651
  H      -4.239689     -3.178272      8.161460
  H       0.246073     -4.337246      4.242144
  H       2.702254     -3.993928      4.525565
  H       3.719834     -4.090969      6.796047
  H      -0.118848     -4.872625      8.512449
  N      -2.375869     -3.461638      5.397980
  H      -1.772905     -2.917492      4.797292
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7480.141257450283
  N      -2.948517     -4.122856      2.742520
  C      -2.678454     -4.972899      1.596947
  C      -2.163070     -6.275743      2.145266
  N      -3.113764     -6.716220      3.197306
  C      -4.336319     -7.292131      2.567299
  C      -5.534509     -6.983924      3.427109
  N      -5.500294     -5.574977      3.778194
  Mo     -3.689835     -4.872212      4.413882
  N      -1.948981     -5.644065      5.113444
  C      -1.429571     -6.995973      4.923376
  C      -2.457779     -7.727102      4.060701
  H      -1.356638     -7.524414      5.888266
  H      -0.418268     -6.979907      4.485325
  H      -3.226262     -8.201506      4.677951
  H      -1.995487     -8.499281      3.427418
  H      -6.443969     -7.213908      2.853989
  H      -5.576996     -7.635225      4.321965
  H      -4.469985     -6.837336      1.579734
  H      -4.193287     -8.373419      2.428827
  H      -1.928073     -4.523991      0.929314
  H      -3.592463     -5.117716      0.991609
  H      -1.184077     -6.119779      2.608141
  H      -2.080521     -7.062647      1.381086
  C      -2.736970     -2.687613      2.457153
  C      -3.976842     -2.178033      1.653008
  C      -3.955321     -0.709009      1.385541
  S      -3.907805     -0.029879     -0.106470
  C      -4.006978      0.211285      2.555259
  O      -4.049057     -0.174761      3.712725
  C      -1.430458     -2.366193      1.738796
  C      -1.360235     -2.334270      0.343271
  C      -0.159363     -2.059048     -0.307676
  C       1.000090     -1.809529      0.414740
  C       0.921388     -1.836787      1.798557
  F       2.039763     -1.585725      2.520835
  C      -0.261764     -2.106905      2.472277
  C      -6.811795     -4.973821      4.124314
  C      -7.099593     -3.755306      3.225720
  C      -6.877291     -2.464929      3.958927
  S      -7.868312     -1.145863      3.849820
  C      -5.710920     -2.389511      4.796609
  O      -4.831761     -3.292624      4.806605
  C      -7.959948     -5.965446      4.150083
  C      -8.291752     -6.572032      5.364761
  C      -9.332539     -7.495139      5.437621
  C     -10.060421     -7.832905      4.299352
  C      -9.719424     -7.218630      3.101900
  F     -10.417421     -7.531044      1.981530
  C      -8.691497     -6.292521      3.002378
  C      -1.560532     -4.847738      6.165037
  C      -2.470113     -4.892591      7.423538
  C      -3.894097     -5.048429      7.026101
  S      -4.505044     -6.463176      6.325495
  C      -4.825853     -4.031932      7.543490
  O      -6.047563     -4.059462      7.482197
  C      -0.112215     -4.655225      6.370680
  C       0.716645     -4.436435      5.260425
  C       2.078521     -4.225481      5.435663
  C       2.639056     -4.230172      6.711396
  C       1.804081     -4.444271      7.798194
  F       2.332864     -4.457888      9.041408
  C       0.439698     -4.645662      7.659213
  H      -2.764923     -2.151464      3.406131
  H      -4.852298     -2.392737      2.278210
  H      -4.085605     -2.730390      0.714356
  H      -4.013265      1.288283      2.288499
  H      -2.253772     -2.502775     -0.251430
  H      -0.128235     -2.031909     -1.394076
  H       1.944947     -1.586678     -0.073271
  H      -0.253758     -2.100289      3.553604
  H      -6.724727     -4.631040      5.169449
  H      -6.446772     -3.792740      2.336347
  H      -8.127436     -3.770128      2.848159
  H      -5.565275     -1.494470      5.410918
  H      -7.727711     -6.312379      6.258114
  H      -9.586446     -7.951957      6.391122
  H     -10.880353     -8.545270      4.330262
  H      -8.481138     -5.843648      2.034126
  H      -2.512027     -3.197509      6.413904
  H      -2.134282     -5.814510      7.926135
  H      -2.298486     -4.062949      8.124041
  H      -4.296530     -3.221683      8.137889
  H       0.273766     -4.410338      4.267270
  H       2.721307     -4.045139      4.580006
  H       3.701569     -4.066970      6.869821
  H      -0.163029     -4.812497      8.545887
  N      -2.370290     -3.481079      5.425424
  H      -1.776958     -2.949839      4.804624
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7480.143877420095
  N      -2.949577     -4.115056      2.738743
  C      -2.689595     -4.961148      1.587504
  C      -2.170126     -6.265620      2.128392
  N      -3.113544     -6.711557      3.184770
  C      -4.339066     -7.286755      2.559357
  C      -5.532924     -6.983765      3.427387
  N      -5.500458     -5.574614      3.778413
  Mo     -3.685436     -4.872614      4.408102
  N      -1.945011     -5.641164      5.103959
  C      -1.416954     -6.987703      4.900600
  C      -2.448536     -7.721623      4.042783
  H      -1.329894     -7.521130      5.861416
  H      -0.410497     -6.961488      4.452047
  H      -3.210901     -8.198416      4.665537
  H      -1.988424     -8.492164      3.405873
  H      -6.445470     -7.218183      2.860940
  H      -5.566433     -7.635179      4.322441
  H      -4.478666     -6.826646      1.575095
  H      -4.196540     -8.367303      2.413984
  H      -1.944560     -4.510694      0.914922
  H      -3.609312     -5.102662      0.990019
  H      -1.189580     -6.107694      2.587446
  H      -2.087944     -7.049744      1.361324
  C      -2.731834     -2.680127      2.455333
  C      -3.970863     -2.153190      1.662033
  C      -3.933642     -0.683146      1.400824
  S      -3.889861      0.002268     -0.088325
  C      -3.961683      0.232586      2.574888
  O      -3.996677     -0.158139      3.731076
  C      -1.423300     -2.376560      1.732212
  C      -1.363600     -2.313414      0.337113
  C      -0.159431     -2.061800     -0.317932
  C       1.014101     -1.869972      0.399914
  C       0.946328     -1.931504      1.783427
  F       2.079044     -1.740117      2.502098
  C      -0.239738     -2.177843      2.460727
  C      -6.812466     -4.974599      4.124362
  C      -7.100351     -3.757637      3.223646
  C      -6.879569     -2.468122      3.959403
  S      -7.864509     -1.145312      3.844652
  C      -5.717303     -2.397934      4.804337
  O      -4.835708     -3.298962      4.809572
  C      -7.959275     -5.967511      4.156485
  C      -8.282367     -6.575665      5.372925
  C      -9.320107     -7.501942      5.451075
  C     -10.053537     -7.841325      4.316622
  C      -9.721350     -7.225128      3.117592
  F     -10.424695     -7.539114      2.000922
  C      -8.696710     -6.295762      3.012772
  C      -1.570761     -4.848890      6.165518
  C      -2.485381     -4.907426      7.419623
  C      -3.906618     -5.074782      7.013499
  S      -4.504815     -6.486717      6.296459
  C      -4.851338     -4.081187      7.553601
  O      -6.072394     -4.126206      7.501048
  C      -0.125130     -4.638845      6.378188
  C       0.704628     -4.423323      5.267741
  C       2.062970     -4.191860      5.443656
  C       2.619350     -4.172314      6.721327
  C       1.783433     -4.383378      7.808554
  F       2.308385     -4.373340      9.053466
  C       0.422005     -4.605152      7.668287
  H      -2.746016     -2.145800      3.406240
  H      -4.843345     -2.360723      2.293516
  H      -4.093274     -2.700018      0.721809
  H      -3.948037      1.310910      2.313623
  H      -2.266679     -2.440542     -0.253538
  H      -0.136383     -2.008904     -1.403703
  H       1.962106     -1.667233     -0.091038
  H      -0.221612     -2.203290      3.541726
  H      -6.725090     -4.627838      5.167886
  H      -6.443625     -3.793761      2.337035
  H      -8.126689     -3.773547      2.842094
  H      -5.578793     -1.508964      5.429196
  H      -7.713854     -6.314760      6.263172
  H      -9.567397     -7.959940      6.405884
  H     -10.871160     -8.556327      4.351771
  H      -8.493065     -5.845962      2.043403
  H      -2.542534     -3.187019      6.414987
  H      -2.146762     -5.825094      7.928371
  H      -2.325816     -4.076617      8.121483
  H      -4.328668     -3.259788      8.141634
  H       0.264782     -4.415495      4.272670
  H       2.705480     -4.014145      4.586725
  H       3.679181     -3.992843      6.880917
  H      -0.181601     -4.768547      8.555179
  N      -2.381437     -3.490005      5.442390
  H      -1.795122     -2.961475      4.812465
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7480.147571815637
  N      -2.936316     -4.115252      2.734267
  C      -2.694199     -4.958637      1.576210
  C      -2.169666     -6.264484      2.109295
  N      -3.103614     -6.713712      3.172975
  C      -4.334642     -7.285148      2.554114
  C      -5.523863     -6.982850      3.430244
  N      -5.487936     -5.573247      3.781845
  Mo     -3.664193     -4.879446      4.401690
  N      -1.929923     -5.645588      5.096371
  C      -1.390939     -6.984697      4.875521
  C      -2.427898     -7.722442      4.025496
  H      -1.282688     -7.523870      5.830535
  H      -0.392281     -6.945609      4.410956
  H      -3.182272     -8.199933      4.656942
  H      -1.971652     -8.492633      3.385451
  H      -6.440067     -7.219399      2.870836
  H      -5.550352     -7.634058      4.325393
  H      -4.479197     -6.818853      1.573586
  H      -4.196812     -8.365317      2.401208
  H      -1.958789     -4.508511      0.893131
  H      -3.623740     -5.096494      0.993485
  H      -1.186631     -6.103142      2.561911
  H      -2.089011     -7.046564      1.340128
  C      -2.727117     -2.679552      2.446150
  C      -3.975683     -2.150227      1.671201
  C      -3.957052     -0.674108      1.443414
  S      -3.932460      0.046335     -0.029695
  C      -4.001090      0.213008      2.637920
  O      -4.051679     -0.205439      3.783944
  C      -1.422150     -2.384293      1.711577
  C      -1.380470     -2.278805      0.318431
  C      -0.177659     -2.046886     -0.346895
  C       1.012505     -1.921037      0.358285
  C       0.962910     -2.028949      1.739905
  F       2.112786     -1.908699      2.447340
  C      -0.221269     -2.254438      2.426789
  C      -6.797254     -4.964086      4.119250
  C      -7.069677     -3.749336      3.210218
  C      -6.844517     -2.459740      3.946056
  S      -7.808943     -1.123712      3.810661
  C      -5.692243     -2.402314      4.806223
  O      -4.813498     -3.306530      4.809913
  C      -7.950778     -5.948797      4.157469
  C      -8.272033     -6.553709      5.376108
  C      -9.313809     -7.474997      5.459174
  C     -10.053353     -7.812227      4.327919
  C      -9.723412     -7.198513      3.127038
  F     -10.432656     -7.510217      2.013391
  C      -8.694748     -6.274038      3.017182
  C      -1.577127     -4.858975      6.173299
  C      -2.499798     -4.933052      7.419585
  C      -3.916057     -5.112278      6.998312
  S      -4.500255     -6.518430      6.259504
  C      -4.876908     -4.144370      7.557662
  O      -6.096592     -4.214610      7.517171
  C      -0.134730     -4.627950      6.401123
  C       0.705692     -4.439392      5.293713
  C       2.058555     -4.182390      5.475681
  C       2.599140     -4.109832      6.758256
  C       1.753038     -4.295673      7.842636
  F       2.262850     -4.233872      9.092433
  C       0.396479     -4.543162      7.695089
  H      -2.726890     -2.144522      3.397884
  H      -4.840314     -2.380528      2.305261
  H      -4.099778     -2.678347      0.720569
  H      -4.006531      1.297328      2.402806
  H      -2.294820     -2.362063     -0.262300
  H      -0.168368     -1.959993     -1.430673
  H       1.960139     -1.736698     -0.140594
  H      -0.187953     -2.322843      3.505416
  H      -6.712249     -4.608990      5.159739
  H      -6.402254     -3.791828      2.331881
  H      -8.091555     -3.759717      2.816937
  H      -5.559937     -1.520444      5.442778
  H      -7.698928     -6.294158      6.263773
  H      -9.559673     -7.930558      6.415509
  H     -10.874043     -8.523497      4.367089
  H      -8.492782     -5.826521      2.046440
  H      -2.574912     -3.172379      6.404098
  H      -2.162218     -5.843665      7.941553
  H      -2.356758     -4.098475      8.119926
  H      -4.365121     -3.308511      8.138999
  H       0.278545     -4.473857      4.293765
  H       2.707741     -4.026076      4.619146
  H       3.654303     -3.909453      6.923706
  H      -0.215232     -4.685322      8.580134
  N      -2.374583     -3.514774      5.460641
  H      -1.797708     -2.992968      4.816159
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7480.150032615938
  N      -2.939861     -4.105785      2.730834
  C      -2.710692     -4.945292      1.566796
  C      -2.177868     -6.251430      2.090935
  N      -3.101447     -6.708232      3.160790
  C      -4.335692     -7.279936      2.547638
  C      -5.521644     -6.983624      3.430533
  N      -5.487717     -5.574561      3.786589
  Mo     -3.657703     -4.880252      4.398209
  N      -1.922212     -5.641637      5.088232
  C      -1.372742     -6.973326      4.850412
  C      -2.413149     -7.715171      4.006547
  H      -1.245339     -7.518415      5.799530
  H      -0.381189     -6.921215      4.372079
  H      -3.159277     -8.196430      4.644673
  H      -1.958613     -8.482652      3.361985
  H      -6.440026     -7.222769      2.875856
  H      -5.541150     -7.637689      4.323633
  H      -4.486116     -6.808246      1.570614
  H      -4.197579     -8.359117      2.387625
  H      -1.984396     -4.492499      0.875753
  H      -3.647538     -5.081916      0.995511
  H      -1.192719     -6.085471      2.537457
  H      -2.097440     -7.030635      1.318783
  C      -2.725431     -2.670418      2.443375
  C      -3.972801     -2.125392      1.679151
  C      -3.942531     -0.647811      1.460309
  S      -3.927981      0.082422     -0.007894
  C      -3.965357      0.232540      2.660871
  O      -4.003995     -0.192399      3.804972
  C      -1.418491     -2.394035      1.704400
  C      -1.384961     -2.242963      0.315174
  C      -0.178998     -2.038512     -0.354260
  C       1.022248     -1.989753      0.342313
  C       0.980306     -2.146179      1.719799
  F       2.140927     -2.108019      2.419767
  C      -0.206427     -2.342724      2.410376
  C      -6.797544     -4.965544      4.121350
  C      -7.067296     -3.751742      3.210209
  C      -6.844043     -2.462331      3.947900
  S      -7.799728     -1.121347      3.803148
  C      -5.697111     -2.410082      4.816910
  O      -4.815790     -3.311786      4.816798
  C      -7.950411     -5.950772      4.163364
  C      -8.264098     -6.559476      5.382310
  C      -9.303477     -7.483383      5.468057
  C     -10.048139     -7.819362      4.339574
  C      -9.725865     -7.201512      3.138658
  F     -10.440147     -7.511813      2.027757
  C      -8.699720     -6.274376      3.026012
  C      -1.583688     -4.860786      6.176762
  C      -2.510855     -4.947580      7.417602
  C      -3.924019     -5.139660      6.987216
  S      -4.493744     -6.543226      6.233893
  C      -4.898074     -4.186458      7.552367
  O      -6.115785     -4.281477      7.527323
  C      -0.144258     -4.611911      6.413273
  C       0.701293     -4.439460      5.306804
  C       2.049644     -4.160576      5.489552
  C       2.580948     -4.049919      6.773491
  C       1.730186     -4.221268      7.857180
  F       2.231551     -4.122404      9.108046
  C       0.377665     -4.490760      7.707989
  H      -2.711827     -2.136380      3.396112
  H      -4.834451     -2.351681      2.318361
  H      -4.109025     -2.646437      0.726140
  H      -3.949240      1.318387      2.433063
  H      -2.306820     -2.272069     -0.258916
  H      -0.175625     -1.914770     -1.434617
  H       1.972777     -1.830303     -0.159916
  H      -0.165872     -2.456018      3.484940
  H      -6.713879     -4.606808      5.160433
  H      -6.394353     -3.793603      2.335940
  H      -8.086869     -3.762457      2.810974
  H      -5.573019     -1.534701      5.464272
  H      -7.686981     -6.300707      6.267724
  H      -9.543600     -7.941978      6.424553
  H     -10.867021     -8.532782      4.381022
  H      -8.503586     -5.824031      2.055258
  H      -2.606194     -3.157074      6.403239
  H      -2.170352     -5.851700      7.949032
  H      -2.381446     -4.109067      8.115543
  H      -4.395971     -3.343513      8.133765
  H       0.281257     -4.504728      4.305358
  H       2.701328     -4.017059      4.632067
  H       3.632471     -3.831861      6.940621
  H      -0.237677     -4.620772      8.592583
  N      -2.380882     -3.527343      5.479997
  H      -1.814665     -3.006028      4.825208
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7480.153270631538
  N      -2.940632     -4.097417      2.729248
  C      -2.731693     -4.933704      1.558138
  C      -2.188270     -6.239851      2.071595
  N      -3.098220     -6.704284      3.150589
  C      -4.337095     -7.274746      2.544669
  C      -5.519789     -6.982672      3.433500
  N      -5.483955     -5.575012      3.798306
  Mo     -3.644260     -4.883462      4.397215
  N      -1.909604     -5.639402      5.081097
  C      -1.347702     -6.960831      4.820166
  C      -2.394130     -7.708612      3.987730
  H      -1.190808     -7.512320      5.760656
  H      -0.368138     -6.891962      4.319857
  H      -3.129071     -8.192374      4.636421
  H      -1.943230     -8.473973      3.338236
  H      -6.440625     -7.220784      2.882551
  H      -5.534700     -7.641834      4.322569
  H      -4.492825     -6.796424      1.571857
  H      -4.200810     -8.352902      2.376473
  H      -2.019179     -4.478577      0.854218
  H      -3.679356     -5.069112      1.004775
  H      -1.200112     -6.066954      2.508995
  H      -2.108867     -7.016270      1.296683
  C      -2.726673     -2.662418      2.435819
  C      -3.974697     -2.114284      1.678260
  C      -3.951387     -0.633923      1.474622
  S      -3.959728      0.112491      0.014563
  C      -3.966951      0.234383      2.683919
  O      -4.005469     -0.201325      3.823962
  C      -1.418729     -2.400718      1.692184
  C      -1.394232     -2.198484      0.309478
  C      -0.188099     -2.018630     -0.367053
  C       1.021946     -2.048811      0.314860
  C       0.988454     -2.259805      1.685401
  F       2.157354     -2.303219      2.371875
  C      -0.197659     -2.431321      2.383043
  C      -6.792195     -4.960516      4.123488
  C      -7.048563     -3.747793      3.206999
  C      -6.823371     -2.457694      3.944724
  S      -7.759626     -1.105489      3.778536
  C      -5.686092     -2.414425      4.827897
  O      -4.804854     -3.316422      4.826789
  C      -7.947789     -5.942282      4.166031
  C      -8.258106     -6.555103      5.383896
  C      -9.297306     -7.479157      5.468929
  C     -10.045041     -7.811255      4.341267
  C      -9.726020     -7.189263      3.141728
  F     -10.442964     -7.495903      2.031473
  C      -8.699964     -6.261837      3.029557
  C      -1.586988     -4.868211      6.185883
  C      -2.512254     -4.976103      7.423110
  C      -3.922598     -5.176728      6.986791
  S      -4.483730     -6.570751      6.212263
  C      -4.906755     -4.245410      7.573726
  O      -6.122301     -4.358583      7.560847
  C      -0.150119     -4.599989      6.434360
  C       0.709409     -4.462473      5.333769
  C       2.052640     -4.162120      5.522335
  C       2.564390     -3.993615      6.807730
  C       1.700262     -4.131456      7.885597
  F       2.183629     -3.977922      9.138112
  C       0.353172     -4.423647      7.729687
  H      -2.703067     -2.124201      3.386993
  H      -4.832867     -2.349149      2.318408
  H      -4.113677     -2.626234      0.720585
  H      -3.954773      1.322420      2.467132
  H      -2.322267     -2.173227     -0.254289
  H      -0.191692     -1.853506     -1.441820
  H       1.972730     -1.910946     -0.193161
  H      -0.150251     -2.593564      3.450482
  H      -6.713550     -4.596148      5.160583
  H      -6.365488     -3.794064      2.340756
  H      -8.063533     -3.754378      2.796376
  H      -5.571454     -1.546861      5.487513
  H      -7.678733     -6.299152      6.268522
  H      -9.535001     -7.940966      6.424449
  H     -10.863619     -8.524988      4.382419
  H      -8.505830     -5.809027      2.059650
  H      -2.643451     -3.133972      6.386750
  H      -2.169546     -5.874411      7.962515
  H      -2.395191     -4.134763      8.119067
  H      -4.410647     -3.384042      8.138369
  H       0.304748     -4.574831      4.330429
  H       2.714085     -4.048391      4.667911
  H       3.611134     -3.757912      6.980551
  H      -0.272011     -4.528318      8.610745
  N      -2.377328     -3.549207      5.501559
  H      -1.826271     -3.030507      4.831170
88
Coordinates from ORCA-job /scratch/magstr/orcajob__5668032-u2OE/orca E -7480.155990287954
  N      -2.942112     -4.089988      2.718643
  C      -2.753980     -4.924838      1.540639
  C      -2.198975     -6.230630      2.043876
  N      -3.093362     -6.702936      3.134406
  C      -4.336714     -7.276985      2.539131
  C      -5.517448     -6.987443      3.433254
  N      -5.481757     -5.579508      3.801895
  Mo     -3.632529     -4.887377      4.385542
  N      -1.896688     -5.633455      5.067780
  C      -1.320730     -6.944526      4.786010
  C      -2.370647     -7.701420      3.965579
  H      -1.132891     -7.499672      5.718259
  H      -0.354430     -6.858257      4.263142
  H      -3.093519     -8.187677      4.625608
  H      -1.921098     -8.465339      3.313243
  H      -6.440093     -7.228019      2.886380
  H      -5.527565     -7.648951      4.320484
  H      -4.499038     -6.796988      1.568248
  H      -4.200258     -8.354729      2.367625
  H      -2.056900     -4.467995      0.822681
  H      -3.712852     -5.060361      1.006666
  H      -1.207616     -6.048871      2.470827
  H      -2.120458     -7.005321      1.267084
  C      -2.725495     -2.653744      2.425901
  C      -3.976543     -2.090542      1.686801
  C      -3.957629     -0.605536      1.511810
  S      -4.011931      0.170166      0.068009
  C      -3.948445      0.240434      2.737173
  O      -3.962623     -0.215604      3.870045
  C      -1.416819     -2.409894      1.676176
  C      -1.391347     -2.154582      0.302261
  C      -0.180913     -2.002501     -0.374893
  C       1.030568     -2.115031      0.296845
  C       0.994093     -2.380432      1.658422
  F       2.162825     -2.506411      2.336204
  C      -0.194995     -2.524878      2.356240
  C      -6.788361     -4.959699      4.119746
  C      -7.037068     -3.752286      3.193747
  C      -6.808249     -2.457756      3.924727
  S      -7.726046     -1.096134      3.732193
  C      -5.680341     -2.418720      4.821540
  O      -4.797154     -3.320378      4.823628
  C      -7.946129     -5.938515      4.173469
  C      -8.244419     -6.551928      5.394447
  C      -9.283300     -7.475819      5.488932
  C     -10.042795     -7.806776      4.368302
  C      -9.735759     -7.183696      3.166010
  F     -10.464035     -7.488945      2.062621
  C      -8.710048     -6.256548      3.044207
  C      -1.590948     -4.870716      6.187982
  C      -2.521201     -4.995638      7.418948
  C      -3.927993     -5.207093      6.972670
  S      -4.474892     -6.595665      6.180760
  C      -4.925715     -4.288879      7.560632
  O      -6.137476     -4.431861      7.568637
  C      -0.156821     -4.584085      6.452912
  C       0.719235     -4.474707      5.361795
  C       2.057222     -4.154096      5.559028
  C       2.547297     -3.936720      6.845690
  C       1.667468     -4.047805      7.914435
  F       2.130859     -3.849346      9.168481
  C       0.325801     -4.360637      7.748857
  H      -2.683364     -2.117986      3.379998
  H      -4.828435     -2.336628      2.331210
  H      -4.126843     -2.584334      0.721123
  H      -3.930164      1.332424      2.540439
  H      -2.319872     -2.070794     -0.255104
  H      -0.182468     -1.795041     -1.442651
  H       1.984274     -2.000564     -0.212205
  H      -0.152117     -2.734422      3.416410
  H      -6.710483     -4.584427      5.152805
  H      -6.347973     -3.806478      2.332530
  H      -8.049283     -3.757610      2.776320
  H      -5.576671     -1.555758      5.489518
  H      -7.655951     -6.296436      6.273635
  H      -9.511756     -7.938309      6.446745
  H     -10.861401     -8.520485      4.417178
  H      -8.525293     -5.803333      2.072323
  H      -2.688380     -3.107948      6.360979
  H      -2.179878     -5.885584      7.972881
  H      -2.420039     -4.147415      8.108563
  H      -4.440637     -3.416080      8.120681
  H       0.331444     -4.626053      4.356850
  H       2.730088     -4.064589      4.709909
  H       3.589265     -3.685077      7.026796
  H      -0.310383     -4.446065      8.624555
  N      -2.378248     -3.573437      5.514692
  H      -1.843274     -3.057318      4.827095
