78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.199041017564
  N      -2.789988     -3.610643      2.413129
  C      -2.186444     -4.538684      1.463843
  C      -2.099678     -5.895717      2.134562
  N      -3.376484     -6.101931      2.830207
  C      -4.420342     -6.465454      1.853493
  C      -5.756811     -6.230134      2.530720
  N      -5.600474     -5.037440      3.355738
  Mo     -4.033825     -4.092750      3.876931
  N      -3.368322     -5.292435      5.262278
  C      -2.707189     -6.583226      5.089666
  C      -3.243205     -7.194670      3.812574
  H      -2.875889     -7.249104      5.940136
  H      -1.622584     -6.403781      5.033394
  H      -4.223458     -7.634334      4.009508
  H      -2.581087     -7.977525      3.429217
  H      -6.550480     -6.083763      1.788549
  H      -6.067963     -7.074538      3.162299
  H      -4.345372     -5.821815      0.973445
  H      -4.304290     -7.507458      1.537914
  H      -1.196272     -4.218802      1.133789
  H      -2.814862     -4.566588      0.561666
  H      -1.288273     -5.887313      2.869550
  H      -1.915598     -6.691914      1.404953
  C      -2.285835     -2.327187      2.305572
  C      -0.931855     -2.075929      2.076222
  C      -0.439740     -0.789443      1.868871
  C       1.003291     -0.635196      1.705719
  O       1.803747     -1.551045      1.674487
  C       1.519882      0.793286      1.571099
  O       2.040487      1.325066      0.658330
  F       1.360965      1.470202      2.752678
  C      -1.327436      0.309313      1.808692
  C      -2.650342      0.107843      2.065891
  C      -3.153530     -1.180698      2.387624
  C      -4.474113     -1.346548      2.799913
  O      -4.866944     -2.440280      3.328632
  C      -6.867648     -4.734625      3.915340
  C      -7.169629     -5.243345      5.175238
  C      -8.409146     -4.998126      5.759831
  C      -8.692546     -5.391510      7.165149
  O      -9.701181     -5.955235      7.538478
  C      -7.675998     -4.868255      8.138002
  O      -6.734873     -4.141559      7.917147
  F      -8.086463     -5.006947      9.426242
  C      -9.389989     -4.307250      5.044281
  C      -9.097067     -3.804938      3.793237
  C      -7.836344     -3.990371      3.217620
  C      -7.534008     -3.380596      1.911690
  O      -8.307549     -2.723325      1.262780
  C      -3.435076     -4.925751      6.606251
  C      -4.035354     -5.758900      7.540783
  C      -4.101656     -5.399522      8.884238
  C      -4.870853     -6.189439      9.860565
  O      -4.602643     -6.225770     11.059581
  C      -6.064907     -6.886152      9.331391
  O      -6.589324     -6.781969      8.239716
  F      -6.688494     -7.640015     10.273520
  C      -3.404652     -4.259601      9.329327
  C      -2.785401     -3.433156      8.430049
  C      -2.841727     -3.702497      7.045105
  C      -2.341350     -2.802870      6.069901
  O      -2.663790     -2.884215      4.857600
  H      -0.194011     -2.864741      2.117391
  H      -0.956740      1.296913      1.584316
  H      -3.339799      0.936923      2.074301
  H      -5.199538     -0.535600      2.713296
  H      -6.441863     -5.839659      5.708716
  H     -10.360562     -4.156217      5.489881
  H      -9.834687     -3.249655      3.233384
  H      -6.496891     -3.554107      1.556151
  H      -4.501631     -6.675661      7.216031
  H      -3.405386     -4.043069     10.386037
  H      -2.288638     -2.536654      8.766235
  H      -1.671163     -1.992788      6.373309
  N      -5.332460     -3.677178      5.513313
  N      -6.094285     -3.433388      6.473273
  H      -5.741660     -3.012848      7.333140
  H      -7.090319     -3.648033      6.424153
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.258202766418
  N      -2.778384     -3.600627      2.407276
  C      -2.175648     -4.538665      1.462523
  C      -2.097481     -5.892001      2.136675
  N      -3.379874     -6.096352      2.829411
  C      -4.422894     -6.459540      1.845637
  C      -5.763177     -6.227405      2.510532
  N      -5.622768     -5.031571      3.339730
  Mo     -4.037977     -4.077596      3.875606
  N      -3.370898     -5.288220      5.275661
  C      -2.714086     -6.583407      5.093347
  C      -3.250903     -7.190446      3.816275
  H      -2.884867     -7.251947      5.943121
  H      -1.626884     -6.408992      5.035205
  H      -4.234270     -7.628201      4.010269
  H      -2.588591     -7.975711      3.431772
  H      -6.552043     -6.084175      1.760295
  H      -6.075893     -7.075761      3.139510
  H      -4.340988     -5.815261      0.965088
  H      -4.303101     -7.503619      1.531043
  H      -1.181839     -4.222914      1.135351
  H      -2.800797     -4.568251      0.556624
  H      -1.288521     -5.884783      2.876162
  H      -1.913169     -6.692431      1.408575
  C      -2.268529     -2.312975      2.297214
  C      -0.910901     -2.069975      2.067559
  C      -0.411411     -0.784774      1.858260
  C       1.037345     -0.639409      1.693881
  O       1.834962     -1.563652      1.663211
  C       1.571175      0.785662      1.555872
  O       2.099384      1.306510      0.633905
  F       1.419417      1.464957      2.740937
  C      -1.295181      0.320982      1.797105
  C      -2.623180      0.127004      2.055014
  C      -3.133625     -1.159936      2.378270
  C      -4.458512     -1.313790      2.791869
  O      -4.867913     -2.409016      3.324127
  C      -6.906342     -4.741588      3.891707
  C      -7.204316     -5.268030      5.151179
  C      -8.443782     -5.037587      5.750616
  C      -8.711167     -5.442555      7.163913
  O      -9.714808     -6.022895      7.534319
  C      -7.700132     -4.916650      8.165615
  O      -6.757635     -4.158316      7.971365
  F      -8.122144     -5.082643      9.443739
  C      -9.439211     -4.348944      5.037844
  C      -9.153028     -3.836008      3.786010
  C      -7.885739     -4.002415      3.201628
  C      -7.591170     -3.377765      1.898682
  O      -8.379755     -2.719572      1.253507
  C      -3.431550     -4.923582      6.626351
  C      -4.024754     -5.761666      7.562016
  C      -4.085555     -5.406168      8.911688
  C      -4.842872     -6.203715      9.897559
  O      -4.560576     -6.234894     11.095265
  C      -6.044765     -6.920451      9.386304
  O      -6.585557     -6.827752      8.300002
  F      -6.640341     -7.676695     10.341461
  C      -3.391070     -4.260584      9.355363
  C      -2.778290     -3.427753      8.449394
  C      -2.839531     -3.698058      7.062700
  C      -2.342466     -2.791044      6.084988
  O      -2.659902     -2.867998      4.865296
  H      -0.176261     -2.866926      2.109373
  H      -0.918669      1.311028      1.571083
  H      -3.311156      0.963801      2.062569
  H      -5.178248     -0.495164      2.703929
  H      -6.464471     -5.861859      5.676999
  H     -10.413635     -4.207639      5.489107
  H      -9.900798     -3.281887      3.230088
  H      -6.550956     -3.537603      1.537576
  H      -4.489236     -6.682427      7.234175
  H      -3.386040     -4.043585     10.416522
  H      -2.280981     -2.525089      8.784646
  H      -1.672664     -1.978129      6.391874
  N      -5.332435     -3.615345      5.497305
  N      -6.091462     -3.345072      6.434836
  H      -5.738067     -2.909280      7.290637
  H      -7.094057     -3.545541      6.365136
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.295656190169
  N      -2.766084     -3.588748      2.401691
  C      -2.165462     -4.536582      1.459816
  C      -2.090716     -5.886662      2.134957
  N      -3.377071     -6.096174      2.826338
  C      -4.419602     -6.458561      1.835500
  C      -5.764133     -6.235525      2.488387
  N      -5.647331     -5.037558      3.324858
  Mo     -4.040890     -4.068166      3.880493
  N      -3.367340     -5.295726      5.298177
  C      -2.714391     -6.594197      5.096612
  C      -3.250141     -7.192526      3.817357
  H      -2.886412     -7.270092      5.942310
  H      -1.624701     -6.423405      5.037302
  H      -4.236798     -7.629520      4.005886
  H      -2.586840     -7.978383      3.428525
  H      -6.548203     -6.097008      1.729360
  H      -6.075547     -7.091233      3.112208
  H      -4.330883     -5.810599      0.956625
  H      -4.291912     -7.503570      1.518685
  H      -1.169503     -4.221214      1.134143
  H      -2.788962     -4.568508      0.551217
  H      -1.283514     -5.880244      2.878290
  H      -1.905085     -6.690068      1.406779
  C      -2.254805     -2.295161      2.288831
  C      -0.895495     -2.059314      2.052201
  C      -0.391882     -0.774252      1.841298
  C       1.060637     -0.635260      1.666919
  O       1.856467     -1.566037      1.629563
  C       1.612254      0.785766      1.524674
  O       2.141668      1.293110      0.590825
  F       1.477020      1.465072      2.715023
  C      -1.273166      0.337033      1.787790
  C      -2.604666      0.148131      2.053202
  C      -3.119043     -1.138592      2.377003
  C      -4.445744     -1.280272      2.798104
  O      -4.875151     -2.376809      3.332021
  C      -6.940982     -4.757128      3.875440
  C      -7.231592     -5.288200      5.139747
  C      -8.468351     -5.060084      5.751317
  C      -8.723635     -5.458353      7.172254
  O      -9.725472     -6.039888      7.545091
  C      -7.716749     -4.926033      8.198494
  O      -6.777666     -4.155535      8.020156
  F      -8.160505     -5.098063      9.462884
  C      -9.477010     -4.376777      5.038211
  C      -9.198384     -3.865915      3.782193
  C      -7.927670     -4.024225      3.189903
  C      -7.637011     -3.397388      1.885348
  O      -8.437430     -2.740233      1.240960
  C      -3.424462     -4.932708      6.654542
  C      -4.014684     -5.773920      7.587135
  C      -4.077498     -5.421211      8.941447
  C      -4.831934     -6.227716      9.925056
  O      -4.553475     -6.261186     11.123672
  C      -6.039825     -6.958332      9.407440
  O      -6.576191     -6.861908      8.320033
  F      -6.620796     -7.722630     10.358962
  C      -3.389758     -4.270251      9.388050
  C      -2.780425     -3.430822      8.476922
  C      -2.839902     -3.703993      7.088697
  C      -2.345533     -2.786095      6.111961
  O      -2.652757     -2.853383      4.884332
  H      -0.164004     -2.864618      2.087646
  H      -0.894032      1.331085      1.561150
  H      -3.291885      0.991937      2.065911
  H      -5.159266     -0.453498      2.715140
  H      -6.478223     -5.875069      5.662148
  H     -10.453442     -4.236458      5.496219
  H      -9.954110     -3.313752      3.226595
  H      -6.595666     -3.551695      1.518866
  H      -4.477028     -6.698267      7.253524
  H      -3.385750     -4.050599     10.453133
  H      -2.286967     -2.520080      8.812455
  H      -1.681989     -1.967610      6.427102
  N      -5.321219     -3.559989      5.487043
  N      -6.076292     -3.257906      6.397649
  H      -5.726406     -2.809547      7.254722
  H      -7.088209     -3.443440      6.314763
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.319323460008
  N      -2.756086     -3.577171      2.398068
  C      -2.157260     -4.533261      1.460429
  C      -2.086558     -5.881396      2.134878
  N      -3.376837     -6.096968      2.820737
  C      -4.416325     -6.454564      1.821800
  C      -5.765612     -6.239398      2.462089
  N      -5.672059     -5.043133      3.305615
  Mo     -4.047943     -4.061058      3.884414
  N      -3.370939     -5.306436      5.319996
  C      -2.723660     -6.606008      5.098024
  C      -3.255756     -7.194325      3.814825
  H      -2.898684     -7.290140      5.937994
  H      -1.632212     -6.439176      5.040479
  H      -4.246212     -7.628856      3.994211
  H      -2.592416     -7.980686      3.423035
  H      -6.543664     -6.103928      1.694476
  H      -6.077364     -7.101933      3.078801
  H      -4.317581     -5.801641      0.946857
  H      -4.281573     -7.498845      1.500740
  H      -1.159348     -4.217975      1.138232
  H      -2.777348     -4.565842      0.548706
  H      -1.283536     -5.877395      2.883751
  H      -1.897895     -6.686116      1.406741
  C      -2.244822     -2.280868      2.282927
  C      -0.885161     -2.051030      2.039615
  C      -0.379125     -0.766371      1.827839
  C       1.073864     -0.631310      1.642390
  O       1.867848     -1.565263      1.597395
  C       1.639280      0.785457      1.495470
  O       2.166221      1.279593      0.552362
  F       1.522160      1.465222      2.688445
  C      -1.257390      0.348106      1.783752
  C      -2.590026      0.162730      2.056423
  C      -3.107378     -1.123701      2.379061
  C      -4.434262     -1.253422      2.806152
  O      -4.885820     -2.346170      3.338495
  C      -6.968027     -4.769216      3.856690
  C      -7.257520     -5.304099      5.121658
  C      -8.493186     -5.073556      5.735392
  C      -8.751492     -5.471979      7.155069
  O      -9.754880     -6.052519      7.519602
  C      -7.753009     -4.945157      8.209382
  O      -6.819954     -4.173418      8.052672
  F      -8.218795     -5.143263      9.457506
  C      -9.505682     -4.389935      5.021906
  C      -9.227188     -3.878718      3.766278
  C      -7.954485     -4.035230      3.173551
  C      -7.658595     -3.404861      1.871019
  O      -8.461367     -2.744893      1.228267
  C      -3.422479     -4.946884      6.680520
  C      -4.004616     -5.789505      7.617386
  C      -4.056582     -5.436065      8.976127
  C      -4.789961     -6.245658      9.974696
  O      -4.494604     -6.273026     11.167529
  C      -6.013918     -6.994688      9.485209
  O      -6.573316     -6.900582      8.412539
  F      -6.555630     -7.759992     10.452533
  C      -3.374905     -4.278958      9.415552
  C      -2.779474     -3.435539      8.495297
  C      -2.844203     -3.714495      7.108583
  C      -2.354703     -2.786808      6.135204
  O      -2.648981     -2.842828      4.903590
  H      -0.157702     -2.862443      2.067218
  H      -0.877384      1.344562      1.558140
  H      -3.275278      1.011036      2.075032
  H      -5.139853     -0.418478      2.729649
  H      -6.497994     -5.888421      5.641844
  H     -10.483427     -4.248617      5.481734
  H      -9.983469     -3.323899      3.209985
  H      -6.616838     -3.557852      1.503768
  H      -4.464305     -6.717558      7.285054
  H      -3.362745     -4.054356     10.481563
  H      -2.289559     -2.518094      8.825446
  H      -1.698623     -1.964054      6.459353
  N      -5.311692     -3.515187      5.467951
  N      -6.072869     -3.181345      6.357604
  H      -5.733983     -2.725429      7.220500
  H      -7.092862     -3.347051      6.263453
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6665.975481453724
  N      -2.745028     -3.568625      2.398190
  C      -2.149928     -4.531991      1.464003
  C      -2.079849     -5.879111      2.137220
  N      -3.370938     -6.101253      2.819702
  C      -4.410220     -6.452734      1.818017
  C      -5.761433     -6.243701      2.453771
  N      -5.685356     -5.050244      3.301432
  Mo     -4.047689     -4.056715      3.894399
  N      -3.365715     -5.318549      5.341034
  C      -2.725300     -6.618260      5.102446
  C      -3.254767     -7.197655      3.815910
  H      -2.903514     -7.310239      5.936454
  H      -1.632640     -6.455484      5.048045
  H      -4.248842     -7.628099      3.987540
  H      -2.593482     -7.985868      3.422266
  H      -6.537445     -6.111754      1.682259
  H      -6.070972     -7.111694      3.065334
  H      -4.305119     -5.795179      0.947048
  H      -4.271483     -7.495591      1.491492
  H      -1.151500     -4.217109      1.142243
  H      -2.768843     -4.564927      0.551147
  H      -1.279485     -5.877132      2.889404
  H      -1.888476     -6.684038      1.408707
  C      -2.235114     -2.271278      2.277345
  C      -0.876532     -2.043668      2.025263
  C      -0.371543     -0.758743      1.809421
  C       1.079312     -0.623207      1.609357
  O       1.873716     -1.556813      1.556835
  C       1.650553      0.791227      1.453583
  O       2.169754      1.274235      0.501006
  F       1.552361      1.474344      2.646200
  C      -1.248944      0.355396      1.775077
  C      -2.580594      0.169946      2.057342
  C      -3.096869     -1.116581      2.380718
  C      -4.423114     -1.238277      2.814774
  O      -4.892383     -2.323373      3.346621
  C      -6.977098     -4.782703      3.861512
  C      -7.261770     -5.314976      5.130373
  C      -8.496170     -5.080169      5.745758
  C      -8.763325     -5.472351      7.164814
  O      -9.771518     -6.046066      7.521658
  C      -7.777193     -4.941567      8.242080
  O      -6.850206     -4.175719      8.094826
  F      -8.270085     -5.150339      9.476907
  C      -9.511575     -4.399966      5.032424
  C      -9.236832     -3.891908      3.775117
  C      -7.965838     -4.049305      3.180775
  C      -7.670294     -3.419822      1.876511
  O      -8.476000     -2.760813      1.236945
  C      -3.416167     -4.961910      6.698816
  C      -3.999402     -5.805838      7.632480
  C      -4.060216     -5.449791      8.989798
  C      -4.795740     -6.264890      9.979383
  O      -4.522537     -6.291868     11.175028
  C      -6.013074     -7.030665      9.465577
  O      -6.546922     -6.936470      8.384211
  F      -6.549787     -7.811846     10.418712
  C      -3.393134     -4.285674      9.431898
  C      -2.799163     -3.439169      8.511294
  C      -2.851769     -3.724293      7.125420
  C      -2.361122     -2.788073      6.158671
  O      -2.638113     -2.833106      4.923892
  H      -0.151326     -2.857807      2.044648
  H      -0.871389      1.353613      1.548912
  H      -3.265294      1.019642      2.081594
  H      -5.121415     -0.396066      2.745925
  H      -6.495652     -5.893054      5.649397
  H     -10.488401     -4.256773      5.495336
  H      -9.994106     -3.336952      3.218718
  H      -6.629983     -3.572829      1.505549
  H      -4.454851     -6.736036      7.297076
  H      -3.390521     -4.054950     10.497327
  H      -2.320480     -2.514831      8.841573
  H      -1.717411     -1.959906      6.496418
  N      -5.279932     -3.479756      5.452667
  N      -6.049847     -3.107836      6.326662
  H      -5.720127     -2.647539      7.192414
  H      -7.074406     -3.249217      6.226580
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.346712179816
  N      -2.738025     -3.559982      2.389770
  C      -2.145563     -4.534803      1.464715
  C      -2.082888     -5.880459      2.138501
  N      -3.377198     -6.103116      2.814112
  C      -4.414030     -6.447604      1.809525
  C      -5.766379     -6.238633      2.440262
  N      -5.704249     -5.046632      3.289402
  Mo     -4.056971     -4.042324      3.896228
  N      -3.373415     -5.320005      5.354267
  C      -2.742099     -6.621862      5.104510
  C      -3.269637     -7.196072      3.815024
  H      -2.924745     -7.318639      5.934708
  H      -1.648220     -6.464925      5.053606
  H      -4.267726     -7.620556      3.979903
  H      -2.611273     -7.988682      3.423506
  H      -6.539999     -6.110061      1.664729
  H      -6.076049     -7.109553      3.048627
  H      -4.300389     -5.788355      0.940769
  H      -4.275081     -7.490273      1.480112
  H      -1.144103     -4.225487      1.146641
  H      -2.759703     -4.567850      0.548506
  H      -1.287398     -5.881329      2.896369
  H      -1.888290     -6.687099      1.411615
  C      -2.222173     -2.264414      2.261853
  C      -0.861980     -2.042025      2.014054
  C      -0.352480     -0.757372      1.798512
  C       1.098541     -0.622103      1.602250
  O       1.893445     -1.555282      1.552574
  C       1.676312      0.790708      1.447951
  O       2.200135      1.266298      0.494823
  F       1.580005      1.475577      2.639357
  C      -1.225865      0.357078      1.762895
  C      -2.559799      0.173835      2.041385
  C      -3.079270     -1.110699      2.362690
  C      -4.409621     -1.221838      2.794150
  O      -4.900423     -2.292357      3.327917
  C      -6.991196     -4.787699      3.855304
  C      -7.271624     -5.325243      5.123424
  C      -8.505887     -5.094853      5.739305
  C      -8.781263     -5.495199      7.154310
  O      -9.790961     -6.073088      7.495560
  C      -7.804975     -4.976118      8.259005
  O      -6.882153     -4.214242      8.136101
  F      -8.312958     -5.231030      9.479749
  C      -9.524163     -4.416489      5.029468
  C      -9.253280     -3.903324      3.772746
  C      -7.983527     -4.055092      3.177837
  C      -7.689706     -3.420758      1.873603
  O      -8.499093     -2.763944      1.238468
  C      -3.418656     -4.964807      6.708846
  C      -3.993118     -5.812727      7.646745
  C      -4.050116     -5.454695      9.004294
  C      -4.761587     -6.277891     10.004905
  O      -4.479100     -6.295208     11.196365
  C      -5.979306     -7.075499      9.511494
  O      -6.531095     -6.991992      8.442251
  F      -6.477164     -7.862908     10.478016
  C      -3.399060     -4.279668      9.440585
  C      -2.819095     -3.428386      8.515621
  C      -2.867430     -3.720080      7.130955
  C      -2.378811     -2.776337      6.170362
  O      -2.637711     -2.812811      4.933058
  H      -0.140535     -2.859593      2.035248
  H      -0.846455      1.355776      1.539506
  H      -3.242636      1.025715      2.063976
  H      -5.097276     -0.370092      2.725146
  H      -6.499258     -5.898972      5.638481
  H     -10.501225     -4.278399      5.494247
  H     -10.012647     -3.348654      3.217969
  H      -6.649968     -3.569425      1.499520
  H      -4.439511     -6.748152      7.313566
  H      -3.395343     -4.043693     10.505237
  H      -2.351354     -2.496709      8.842396
  H      -1.745650     -1.944316      6.520914
  N      -5.261321     -3.436867      5.422155
  N      -6.040276     -3.033089      6.321641
  H      -5.711575     -2.571019      7.197870
  H      -7.072945     -3.147867      6.225208
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.359687259798
  N      -2.734687     -3.553108      2.393638
  C      -2.140421     -4.536297      1.476652
  C      -2.087485     -5.882153      2.148204
  N      -3.386034     -6.106565      2.813684
  C      -4.421157     -6.441908      1.806657
  C      -5.774774     -6.231860      2.434301
  N      -5.722920     -5.042427      3.285348
  Mo     -4.071969     -4.030277      3.906105
  N      -3.381084     -5.324921      5.366617
  C      -2.757857     -6.627455      5.106955
  C      -3.286472     -7.196661      3.815738
  H      -2.941637     -7.328966      5.933536
  H      -1.663330     -6.475735      5.057284
  H      -4.287675     -7.615909      3.975626
  H      -2.631558     -7.993492      3.426191
  H      -6.545760     -6.104761      1.655253
  H      -6.086983     -7.104604      3.039174
  H      -4.300330     -5.779296      0.941477
  H      -4.285203     -7.483596      1.471207
  H      -1.134697     -4.234089      1.164685
  H      -2.747663     -4.567336      0.555432
  H      -1.298773     -5.886947      2.913366
  H      -1.886819     -6.688554      1.421807
  C      -2.212817     -2.258644      2.258673
  C      -0.851347     -2.037950      2.021042
  C      -0.340213     -0.752954      1.799142
  C       1.111218     -0.615721      1.606409
  O       1.907423     -1.547574      1.565745
  C       1.690281      0.796078      1.443157
  O       2.216772      1.260896      0.486197
  F       1.594063      1.491091      2.628103
  C      -1.211515      0.358698      1.754405
  C      -2.549162      0.174121      2.024957
  C      -3.067926     -1.108280      2.345045
  C      -4.408607     -1.215224      2.762696
  O      -4.915559     -2.269567      3.297752
  C      -7.006369     -4.788285      3.852987
  C      -7.288024     -5.325867      5.120078
  C      -8.525066     -5.098423      5.728606
  C      -8.812772     -5.506789      7.136840
  O      -9.826396     -6.082888      7.466134
  C      -7.840693     -4.994459      8.254206
  O      -6.915685     -4.241966      8.138598
  F      -8.353731     -5.279321      9.468437
  C      -9.541164     -4.419050      5.019915
  C      -9.267964     -3.901608      3.764567
  C      -7.998211     -4.053966      3.174271
  C      -7.700765     -3.416285      1.870388
  O      -8.509355     -2.758697      1.236635
  C      -3.416521     -4.973545      6.717870
  C      -3.976882     -5.828693      7.663258
  C      -4.023925     -5.470823      9.020978
  C      -4.707513     -6.302447     10.034313
  O      -4.406518     -6.314420     11.219492
  C      -5.932659     -7.118960      9.568559
  O      -6.515928     -7.032838      8.519050
  F      -6.388391     -7.916027     10.547105
  C      -3.387719     -4.285344      9.451826
  C      -2.829902     -3.426043      8.522975
  C      -2.880894     -3.719993      7.138697
  C      -2.399938     -2.766388      6.185927
  O      -2.643715     -2.794570      4.947413
  H      -0.131372     -2.856411      2.049082
  H      -0.832382      1.357196      1.529436
  H      -3.233510      1.025105      2.037723
  H      -5.087117     -0.355494      2.686971
  H      -6.513526     -5.894721      5.636710
  H     -10.519224     -4.283024      5.483289
  H     -10.025239     -3.344707      3.209062
  H      -6.660485     -3.563560      1.497592
  H      -4.415321     -6.768691      7.333674
  H      -3.378604     -4.047431     10.515966
  H      -2.373808     -2.487492      8.846406
  H      -1.776468     -1.931857      6.548942
  N      -5.234059     -3.415450      5.379136
  N      -6.019102     -2.980185      6.276500
  H      -5.691771     -2.524483      7.149233
  H      -7.046243     -3.071488      6.176173
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.373507130890
  N      -2.730469     -3.546190      2.402772
  C      -2.133801     -4.537133      1.493485
  C      -2.090969     -5.883426      2.162478
  N      -3.393379     -6.109232      2.819023
  C      -4.427683     -6.434764      1.811072
  C      -5.781815     -6.222260      2.438499
  N      -5.735730     -5.035566      3.291708
  Mo     -4.086184     -4.017959      3.923990
  N      -3.385229     -5.332436      5.378267
  C      -2.767641     -6.634001      5.111641
  C      -3.299161     -7.197723      3.819060
  H      -2.951238     -7.339835      5.934972
  H      -1.672647     -6.487167      5.062170
  H      -4.302345     -7.613520      3.975647
  H      -2.647210     -7.997682      3.430371
  H      -6.551238     -6.094863      1.657453
  H      -6.097053     -7.096134      3.040272
  H      -4.301887     -5.768664      0.949342
  H      -4.296749     -7.475420      1.468900
  H      -1.123687     -4.243396      1.186450
  H      -2.735237     -4.566925      0.567860
  H      -1.308215     -5.892724      2.933795
  H      -1.885411     -6.689166      1.435912
  C      -2.202240     -2.254427      2.256574
  C      -0.840089     -2.032450      2.028982
  C      -0.330684     -0.746581      1.795943
  C       1.122301     -0.604259      1.609320
  O       1.920697     -1.532906      1.583307
  C       1.697969      0.807700      1.433122
  O       2.227537      1.261321      0.472286
  F       1.596336      1.516655      2.608334
  C      -1.201320      0.359822      1.734785
  C      -2.543262      0.171015      1.995862
  C      -3.056478     -1.108478      2.320042
  C      -4.411008     -1.213894      2.721265
  O      -4.929439     -2.247139      3.260881
  C      -7.015450     -4.786385      3.862419
  C      -7.297279     -5.326851      5.126997
  C      -8.535702     -5.101977      5.731261
  C      -8.831082     -5.519360      7.133533
  O      -9.847058     -6.093848      7.456612
  C      -7.856785     -5.010734      8.252618
  O      -6.929578     -4.265298      8.132449
  F      -8.367698     -5.311347      9.466857
  C      -9.550199     -4.420299      5.027250
  C      -9.276786     -3.896420      3.773251
  C      -8.008136     -4.048719      3.185442
  C      -7.710350     -3.405128      1.882378
  O      -8.519249     -2.745755      1.252505
  C      -3.414560     -4.984706      6.723669
  C      -3.967513     -5.846433      7.675092
  C      -4.014808     -5.487047      9.029791
  C      -4.686719     -6.324752     10.045926
  O      -4.384926     -6.331838     11.229044
  C      -5.908740     -7.158168      9.584956
  O      -6.497586     -7.076015      8.540446
  F      -6.342189     -7.966516     10.565074
  C      -3.393441     -4.292676      9.461400
  C      -2.848050     -3.428246      8.533798
  C      -2.894161     -3.723174      7.148724
  C      -2.417158     -2.759578      6.206978
  O      -2.646186     -2.777352      4.967825
  H      -0.119158     -2.849183      2.069389
  H      -0.824405      1.357523      1.503782
  H      -3.231687      1.018657      1.993218
  H      -5.081354     -0.347554      2.628388
  H      -6.521308     -5.893496      5.642766
  H     -10.528074     -4.286584      5.491324
  H     -10.032845     -3.336290      3.219696
  H      -6.670481     -3.551294      1.508429
  H      -4.399586     -6.789653      7.347384
  H      -3.387690     -4.053303     10.524960
  H      -2.404177     -2.484126      8.857151
  H      -1.803272     -1.924331      6.585430
  N      -5.193225     -3.409194      5.329077
  N      -5.982244     -2.941356      6.219254
  H      -5.652969     -2.488371      7.079472
  H      -6.999089     -3.015355      6.115423
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.384705262898
  N      -2.726863     -3.538850      2.418102
  C      -2.124835     -4.536059      1.517464
  C      -2.093783     -5.884206      2.184355
  N      -3.401181     -6.111767      2.830955
  C      -4.433935     -6.425919      1.821510
  C      -5.788615     -6.209354      2.449242
  N      -5.742975     -5.025995      3.306262
  Mo     -4.103767     -4.007199      3.950289
  N      -3.390924     -5.340987      5.389266
  C      -2.776876     -6.641020      5.119587
  C      -3.312418     -7.200236      3.826331
  H      -2.959023     -7.349166      5.941381
  H      -1.681292     -6.499733      5.068620
  H      -4.317077     -7.613051      3.981418
  H      -2.663603     -8.003943      3.439360
  H      -6.555917     -6.078970      1.666319
  H      -6.109556     -7.083277      3.047649
  H      -4.304016     -5.754831      0.964195
  H      -4.310760     -7.464948      1.470414
  H      -1.109512     -4.251996      1.215747
  H      -2.719668     -4.565822      0.586887
  H      -1.317866     -5.898473      2.962323
  H      -1.882321     -6.688471      1.457209
  C      -2.195060     -2.254455      2.258896
  C      -0.830743     -2.026717      2.040861
  C      -0.328910     -0.741071      1.794192
  C       1.128354     -0.592344      1.614374
  O       1.927891     -1.516555      1.605605
  C       1.697021      0.820614      1.422164
  O       2.228256      1.263847      0.457143
  F       1.587508      1.543682      2.586331
  C      -1.199870      0.361290      1.712304
  C      -2.545662      0.167078      1.962199
  C      -3.050026     -1.110039      2.292632
  C      -4.420958     -1.216068      2.671007
  O      -4.945782     -2.226481      3.215996
  C      -7.022571     -4.780194      3.876108
  C      -7.309767     -5.320884      5.137688
  C      -8.552972     -5.098103      5.733230
  C      -8.858060     -5.524713      7.129361
  O      -9.876346     -6.097467      7.449432
  C      -7.877834     -5.019082      8.239619
  O      -6.944721     -4.280464      8.106264
  F      -8.372796     -5.326087      9.461208
  C      -9.562590     -4.413370      5.029721
  C      -9.283323     -3.884119      3.778120
  C      -8.013335     -4.038868      3.197158
  C      -7.711033     -3.391639      1.895690
  O      -8.517088     -2.729178      1.265537
  C      -3.412873     -4.994622      6.728192
  C      -3.956073     -5.863577      7.687772
  C      -4.000065     -5.506012      9.037927
  C      -4.659371     -6.356451     10.052793
  O      -4.352815     -6.368226     11.232592
  C      -5.878012     -7.196701      9.589494
  O      -6.477161     -7.102259      8.553056
  F      -6.294104     -8.023631     10.562972
  C      -3.391498     -4.304812      9.474018
  C      -2.859605     -3.434753      8.548300
  C      -2.904379     -3.727476      7.161313
  C      -2.428104     -2.754594      6.230631
  O      -2.646021     -2.762733      4.991860
  H      -0.106021     -2.838828      2.096711
  H      -0.825654      1.357471      1.472770
  H      -3.239429      1.009781      1.940133
  H      -5.082566     -0.343874      2.548170
  H      -6.535474     -5.885546      5.657383
  H     -10.541881     -4.280601      5.490474
  H     -10.035692     -3.320454      3.223795
  H      -6.670442     -3.539010      1.524752
  H      -4.383233     -6.809536      7.362158
  H      -3.386868     -4.068406     10.537830
  H      -2.424776     -2.486919      8.872082
  H      -1.819510     -1.921816      6.624159
  N      -5.154225     -3.418037      5.282568
  N      -5.944664     -2.919855      6.154071
  H      -5.608253     -2.470954      6.999752
  H      -6.951648     -2.984243      6.041825
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.392037423926
  N      -2.719215     -3.530829      2.425119
  C      -2.110643     -4.534610      1.535257
  C      -2.095140     -5.885963      2.197397
  N      -3.407903     -6.116320      2.831023
  C      -4.440579     -6.416956      1.820362
  C      -5.795234     -6.198044      2.449346
  N      -5.754092     -5.020258      3.314575
  Mo     -4.119708     -3.995414      3.970084
  N      -3.390479     -5.346252      5.397348
  C      -2.781934     -6.646737      5.117593
  C      -3.325346     -7.203374      3.825477
  H      -2.960482     -7.357166      5.938646
  H      -1.685560     -6.512659      5.061085
  H      -4.332119     -7.610528      3.983358
  H      -2.682668     -8.013892      3.440650
  H      -6.561436     -6.065883      1.665121
  H      -6.119601     -7.073822      3.043370
  H      -4.305849     -5.738457      0.969339
  H      -4.327602     -7.453444      1.456713
  H      -1.088714     -4.262326      1.242640
  H      -2.694856     -4.561447      0.597412
  H      -1.328637     -5.906005      2.984577
  H      -1.873875     -6.688232      1.470029
  C      -2.185998     -2.254082      2.259270
  C      -0.817321     -2.023462      2.048653
  C      -0.319785     -0.740267      1.794900
  C       1.141379     -0.591568      1.615246
  O       1.939336     -1.515362      1.611399
  C       1.710487      0.820633      1.413239
  O       2.236871      1.256177      0.442416
  F       1.606147      1.548887      2.573421
  C      -1.187506      0.364851      1.704468
  C      -2.535412      0.170730      1.944793
  C      -3.038888     -1.106549      2.271202
  C      -4.421101     -1.210962      2.619570
  O      -4.958655     -2.207876      3.166331
  C      -7.033596     -4.781008      3.888709
  C      -7.319525     -5.313728      5.154155
  C      -8.569414     -5.099528      5.742032
  C      -8.883953     -5.532818      7.134370
  O      -9.900489     -6.111836      7.446760
  C      -7.912559     -5.023100      8.250240
  O      -6.982565     -4.286642      8.116331
  F      -8.396057     -5.352225      9.469806
  C      -9.579201     -4.419635      5.035052
  C      -9.297455     -3.888762      3.784544
  C      -8.026478     -4.043862      3.207114
  C      -7.724407     -3.400996      1.902798
  O      -8.531949     -2.741915      1.270528
  C      -3.402660     -5.000563      6.733174
  C      -3.931235     -5.876864      7.698520
  C      -3.981818     -5.517727      9.045122
  C      -4.633927     -6.380066     10.056376
  O      -4.332409     -6.392820     11.235363
  C      -5.843565     -7.236050      9.583830
  O      -6.441940     -7.138701      8.549803
  F      -6.233163     -8.091380     10.542421
  C      -3.395115     -4.306097      9.483895
  C      -2.875981     -3.430417      8.556494
  C      -2.914409     -3.725582      7.169047
  C      -2.436100     -2.743904      6.245575
  O      -2.641089     -2.744082      5.005664
  H      -0.092027     -2.834644      2.111492
  H      -0.811657      1.359963      1.462931
  H      -3.230025      1.012612      1.910663
  H      -5.072468     -0.333240      2.467593
  H      -6.541217     -5.867177      5.680300
  H     -10.560609     -4.290212      5.492600
  H     -10.049510     -3.326704      3.227921
  H      -6.684206     -3.549343      1.531999
  H      -4.351438     -6.826318      7.373321
  H      -3.398232     -4.067836     10.547343
  H      -2.456141     -2.474899      8.878237
  H      -1.833227     -1.912495      6.652638
  N      -5.140495     -3.399093      5.267880
  N      -5.936314     -2.864881      6.129262
  H      -5.593011     -2.413468      6.973089
  H      -6.943862     -2.926828      6.010859
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.398413683303
  N      -2.708964     -3.526280      2.432560
  C      -2.094762     -4.535701      1.554487
  C      -2.095988     -5.890725      2.212242
  N      -3.413690     -6.121607      2.832133
  C      -4.446980     -6.404085      1.821550
  C      -5.800677     -6.180567      2.454134
  N      -5.758029     -5.009788      3.329422
  Mo     -4.132656     -3.985307      3.993440
  N      -3.390278     -5.349025      5.402905
  C      -2.788804     -6.651172      5.116740
  C      -3.340934     -7.206627      3.826117
  H      -2.965550     -7.361143      5.938471
  H      -1.691748     -6.526385      5.055352
  H      -4.350584     -7.604818      3.988727
  H      -2.707282     -8.027257      3.446654
  H      -6.566011     -6.043266      1.669998
  H      -6.130723     -7.057167      3.043406
  H      -4.307251     -5.716164      0.978433
  H      -4.349674     -7.436769      1.442097
  H      -1.066456     -4.276879      1.269877
  H      -2.669064     -4.559311      0.609952
  H      -1.338824     -5.916760      3.008026
  H      -1.864626     -6.690245      1.484695
  C      -2.179352     -2.259402      2.258174
  C      -0.805639     -2.022883      2.050964
  C      -0.314899     -0.743312      1.791464
  C       1.150685     -0.594751      1.612738
  O       1.947238     -1.517879      1.614392
  C       1.717133      0.817698      1.401963
  O       2.238371      1.248838      0.426773
  F       1.618045      1.548343      2.559710
  C      -1.180094      0.366245      1.692307
  C      -2.528384      0.172171      1.922404
  C      -3.031315     -1.106059      2.247959
  C      -4.421644     -1.210234      2.563689
  O      -4.968236     -2.197261      3.113748
  C      -7.039606     -4.774868      3.904965
  C      -7.330467     -5.298838      5.172467
  C      -8.590551     -5.095315      5.745712
  C      -8.921141     -5.543081      7.129965
  O      -9.935788     -6.133562      7.427460
  C      -7.960706     -5.040820      8.252792
  O      -7.031004     -4.302681      8.125028
  F      -8.422017     -5.406812      9.468497
  C      -9.596985     -4.420253      5.029863
  C      -9.306015     -3.886943      3.783167
  C      -8.030726     -4.042016      3.215678
  C      -7.722565     -3.403555      1.911070
  O      -8.527485     -2.746794      1.272211
  C      -3.393629     -5.000531      6.736827
  C      -3.905591     -5.883238      7.708594
  C      -3.962281     -5.523280      9.051398
  C      -4.600724     -6.403795     10.058374
  O      -4.301588     -6.417748     11.236468
  C      -5.791022     -7.281582      9.573192
  O      -6.397478     -7.175209      8.545757
  F      -6.154821     -8.163736     10.517327
  C      -3.400283     -4.300979      9.492847
  C      -2.892968     -3.420958      8.562936
  C      -2.923462     -3.719795      7.175808
  C      -2.434591     -2.734694      6.257721
  O      -2.626763     -2.731176      5.017055
  H      -0.078384     -2.831459      2.120760
  H      -0.801864      1.359615      1.449265
  H      -3.223606      1.012593      1.875804
  H      -5.064137     -0.331829      2.373174
  H      -6.552577     -5.841951      5.709860
  H     -10.583181     -4.296187      5.477966
  H     -10.054735     -3.326631      3.220845
  H      -6.680374     -3.551533      1.547111
  H      -4.317045     -6.837093      7.384942
  H      -3.410964     -4.061977     10.555734
  H      -2.486578     -2.458812      8.881539
  H      -1.833485     -1.907278      6.676158
  N      -5.146469     -3.372190      5.286927
  N      -5.940975     -2.810247      6.136297
  H      -5.587554     -2.367114      6.979536
  H      -6.947785     -2.872451      6.010479
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.403168497704
  N      -2.697179     -3.527253      2.434774
  C      -2.077851     -4.542775      1.570180
  C      -2.096745     -5.899992      2.223874
  N      -3.419215     -6.128872      2.828469
  C      -4.453079     -6.390429      1.817608
  C      -5.805558     -6.161794      2.453584
  N      -5.760072     -4.999023      3.340682
  Mo     -4.144568     -3.978336      4.011252
  N      -3.393447     -5.349452      5.403976
  C      -2.799894     -6.653967      5.113810
  C      -3.359360     -7.209634      3.824983
  H      -2.977089     -7.362235      5.936790
  H      -1.702351     -6.537639      5.049736
  H      -4.372798     -7.596146      3.992408
  H      -2.736196     -8.042249      3.453348
  H      -6.570205     -6.016586      1.670331
  H      -6.141409     -7.040093      3.036749
  H      -4.307522     -5.692549      0.983254
  H      -4.372793     -7.418708      1.421531
  H      -1.043496     -4.296699      1.295726
  H      -2.640647     -4.562718      0.618203
  H      -1.349181     -5.931487      3.028448
  H      -1.855024     -6.697075      1.496723
  C      -2.173215     -2.266118      2.255285
  C      -0.795514     -2.023777      2.048683
  C      -0.308410     -0.746594      1.789991
  C       1.160023     -0.597806      1.612819
  O       1.956431     -1.520533      1.613849
  C       1.723493      0.816226      1.401591
  O       2.234111      1.251657      0.422675
  F       1.629059      1.543440      2.561292
  C      -1.171296      0.366718      1.688444
  C      -2.519439      0.171412      1.908377
  C      -3.024617     -1.108414      2.230138
  C      -4.420887     -1.213758      2.511305
  O      -4.978334     -2.195097      3.059943
  C      -7.043558     -4.765839      3.916434
  C      -7.334849     -5.282280      5.186163
  C      -8.601020     -5.089554      5.750421
  C      -8.937528     -5.552141      7.128977
  O      -9.948765     -6.154882      7.414794
  C      -7.982128     -5.063403      8.257363
  O      -7.056024     -4.319053      8.135308
  F      -8.415792     -5.471899      9.467300
  C      -9.607488     -4.420347      5.029017
  C      -9.312710     -3.885130      3.784100
  C      -8.035058     -4.038586      3.221172
  C      -7.726068     -3.404733      1.914674
  O      -8.531546     -2.752477      1.271660
  C      -3.391947     -4.998839      6.738340
  C      -3.888424     -5.887231      7.715079
  C      -3.956233     -5.523896      9.055942
  C      -4.579683     -6.417713     10.064361
  O      -4.282534     -6.420916     11.242445
  C      -5.747822     -7.326582      9.579816
  O      -6.360012     -7.235400      8.554982
  F      -6.066064     -8.238458     10.512792
  C      -3.419823     -4.290545      9.496876
  C      -2.919574     -3.408888      8.564068
  C      -2.938679     -3.713551      7.178512
  C      -2.433904     -2.729565      6.264072
  O      -2.610965     -2.724297      5.022314
  H      -0.067117     -2.831113      2.121482
  H      -0.790012      1.359624      1.448643
  H      -3.215342      1.010793      1.853755
  H      -5.057478     -0.340822      2.278325
  H      -6.555964     -5.815927      5.731550
  H     -10.596896     -4.302094      5.471702
  H     -10.060730     -3.326967      3.218685
  H      -6.683677     -3.552824      1.552261
  H      -4.289151     -6.845891      7.392972
  H      -3.440015     -4.048270     10.558848
  H      -2.525671     -2.440233      8.878834
  H      -1.831130     -1.908049      6.692190
  N      -5.157367     -3.337035      5.303764
  N      -5.947333     -2.746775      6.143124
  H      -5.581879     -2.305814      6.984660
  H      -6.955381     -2.816379      6.018671
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.406534397197
  N      -2.688781     -3.533394      2.435143
  C      -2.062985     -4.553692      1.584353
  C      -2.098877     -5.911577      2.235998
  N      -3.426449     -6.137022      2.825231
  C      -4.460469     -6.377403      1.813483
  C      -5.811729     -6.144644      2.452198
  N      -5.761972     -4.990515      3.351909
  Mo     -4.157734     -3.976270      4.025651
  N      -3.400671     -5.347198      5.403320
  C      -2.814897     -6.654910      5.112498
  C      -3.381490     -7.211921      3.826401
  H      -2.993247     -7.360409      5.937334
  H      -1.717000     -6.545736      5.046231
  H      -4.399341     -7.584479      3.998799
  H      -2.770128     -8.057460      3.463753
  H      -6.575672     -5.989458      1.670498
  H      -6.152973     -7.025228      3.028416
  H      -4.309400     -5.669410      0.988425
  H      -4.395689     -7.400649      1.400941
  H      -1.022885     -4.317633      1.321952
  H      -2.612809     -4.571067      0.624342
  H      -1.360904     -5.946757      3.049171
  H      -1.846874     -6.707277      1.510540
  C      -2.171522     -2.274352      2.252686
  C      -0.792014     -2.026818      2.042866
  C      -0.306257     -0.749661      1.792471
  C       1.163584     -0.599627      1.617310
  O       1.960156     -1.521927      1.610763
  C       1.723572      0.817324      1.416176
  O       2.227236      1.263641      0.438389
  F       1.647163      1.528004      2.587250
  C      -1.168118      0.366153      1.696858
  C      -2.516099      0.167304      1.907747
  C      -3.023428     -1.114713      2.221292
  C      -4.425255     -1.224312      2.467231
  O      -4.992161     -2.202804      3.008571
  C      -7.048573     -4.756300      3.922884
  C      -7.341198     -5.265180      5.194144
  C      -8.611483     -5.079005      5.750661
  C      -8.949800     -5.553079      7.124584
  O      -9.960936     -6.160456      7.403321
  C      -7.989653     -5.085211      8.253040
  O      -7.065344     -4.335856      8.133666
  F      -8.397207     -5.528806      9.458000
  C      -9.617291     -4.415158      5.023905
  C      -9.318914     -3.881244      3.779167
  C      -8.039329     -4.034812      3.220283
  C      -7.729152     -3.406973      1.911098
  O      -8.533637     -2.756343      1.265368
  C      -3.395648     -4.994379      6.738559
  C      -3.874230     -5.887935      7.720469
  C      -3.949258     -5.520630      9.059819
  C      -4.551676     -6.426263     10.072313
  O      -4.253440     -6.415941     11.250118
  C      -5.684717     -7.377453      9.589462
  O      -6.318907     -7.294586      8.577611
  F      -5.966963     -8.299047     10.525693
  C      -3.437806     -4.276203      9.497442
  C      -2.945086     -3.393756      8.561299
  C      -2.955088     -3.705208      7.177802
  C      -2.432877     -2.727355      6.264310
  O      -2.596836     -2.724123      5.022021
  H      -0.063042     -2.833887      2.113422
  H      -0.784778      1.360260      1.465828
  H      -3.213533      1.005360      1.851007
  H      -5.059065     -0.361452      2.191997
  H      -6.562453     -5.791241      5.746998
  H     -10.609190     -4.300183      5.461925
  H     -10.065703     -3.324960      3.210308
  H      -6.685904     -3.554044      1.551236
  H      -4.263987     -6.852403      7.402207
  H      -3.464898     -4.030272     10.558374
  H      -2.561547     -2.419442      8.871557
  H      -1.823901     -1.913074      6.698036
  N      -5.163559     -3.307293      5.308307
  N      -5.944909     -2.690069      6.137586
  H      -5.566912     -2.250842      6.974148
  H      -6.953066     -2.771592      6.021106
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.409035795919
  N      -2.682502     -3.544474      2.430612
  C      -2.050358     -4.568286      1.591963
  C      -2.103076     -5.925597      2.243138
  N      -3.435851     -6.145960      2.818331
  C      -4.470226     -6.367468      1.805288
  C      -5.820394     -6.132486      2.445892
  N      -5.767096     -4.986414      3.357502
  Mo     -4.170044     -3.979548      4.030254
  N      -3.409249     -5.342015      5.399878
  C      -2.832277     -6.654472      5.109033
  C      -3.406426     -7.213481      3.826700
  H      -3.011858     -7.357087      5.935718
  H      -1.734165     -6.551404      5.040064
  H      -4.429093     -7.570309      4.003906
  H      -2.807886     -8.072073      3.472853
  H      -6.583993     -5.967869      1.666196
  H      -6.165221     -7.015867      3.015441
  H      -4.314112     -5.650379      0.988959
  H      -4.417196     -7.385795      1.378320
  H      -1.004845     -4.340445      1.343561
  H      -2.585647     -4.582982      0.623446
  H      -1.374425     -5.963229      3.064523
  H      -1.842341     -6.721735      1.520972
  C      -2.169866     -2.283828      2.250732
  C      -0.789958     -2.034136      2.038756
  C      -0.301232     -0.755308      1.804484
  C       1.168071     -0.604393      1.631972
  O       1.965516     -1.526140      1.613157
  C       1.727392      0.815465      1.450932
  O       2.208707      1.285156      0.472667
  F       1.647316      1.510982      2.631239
  C      -1.161878      0.363066      1.723969
  C      -2.510077      0.161323      1.926279
  C      -3.021969     -1.123583      2.223147
  C      -4.427964     -1.238106      2.434290
  O      -5.005223     -2.218544      2.961779
  C      -7.056005     -4.749713      3.923979
  C      -7.346441     -5.249061      5.198739
  C      -8.618809     -5.067516      5.751469
  C      -8.954156     -5.549183      7.122614
  O      -9.968330     -6.153159      7.399395
  C      -7.983404     -5.104392      8.249546
  O      -7.060477     -4.352547      8.132592
  F      -8.369887     -5.579362      9.448192
  C      -9.625734     -4.409790      5.021143
  C      -9.327352     -3.880756      3.774312
  C      -8.047716     -4.035622      3.215477
  C      -7.740113     -3.416304      1.901258
  O      -8.547650     -2.773705      1.251653
  C      -3.400022     -4.987503      6.736955
  C      -3.863525     -5.882661      7.723800
  C      -3.942993     -5.508605      9.062129
  C      -4.526832     -6.418631     10.081620
  O      -4.235872     -6.384134     11.260984
  C      -5.635034     -7.400910      9.607633
  O      -6.262479     -7.350877      8.589723
  F      -5.850736     -8.359540     10.525156
  C      -3.451037     -4.254554      9.492288
  C      -2.964087     -3.373580      8.551417
  C      -2.968074     -3.694168      7.170726
  C      -2.430259     -2.726826      6.253771
  O      -2.584838     -2.729984      5.011201
  H      -0.062361     -2.843085      2.100886
  H      -0.776002      1.359827      1.508388
  H      -3.208000      0.999493      1.874172
  H      -5.060256     -0.384295      2.128889
  H      -6.565894     -5.767139      5.756589
  H     -10.618648     -4.296289      5.457406
  H     -10.074451     -3.327451      3.202841
  H      -6.699130     -3.568504      1.537375
  H      -4.245822     -6.852160      7.411825
  H      -3.483289     -4.002326     10.551641
  H      -2.588181     -2.394344      8.855814
  H      -1.812015     -1.919150      6.687407
  N      -5.168052     -3.278842      5.303596
  N      -5.938317     -2.636743      6.127983
  H      -5.548025     -2.197572      6.960016
  H      -6.947862     -2.733253      6.028729
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.411111157611
  N      -2.679500     -3.556569      2.423837
  C      -2.040027     -4.581773      1.595180
  C      -2.107570     -5.937773      2.247394
  N      -3.445146     -6.153270      2.810417
  C      -4.479515     -6.359697      1.795547
  C      -5.829422     -6.126286      2.437244
  N      -5.774496     -4.987595      3.360147
  Mo     -4.182549     -3.987467      4.028563
  N      -3.417935     -5.334761      5.394588
  C      -2.847994     -6.651905      5.104363
  C      -3.429694     -7.213069      3.826657
  H      -3.027789     -7.352122      5.932664
  H      -1.749921     -6.552813      5.032045
  H      -4.456773     -7.554493      4.008491
  H      -2.843524     -8.083547      3.480714
  H      -6.592785     -5.953737      1.659498
  H      -6.175551     -7.013249      3.000202
  H      -4.319905     -5.633911      0.987511
  H      -4.433199     -7.373174      1.355802
  H      -0.989663     -4.360224      1.361578
  H      -2.560189     -4.594808      0.618226
  H      -1.387463     -5.976133      3.076143
  H      -1.839533     -6.735770      1.529754
  C      -2.171709     -2.292295      2.249044
  C      -0.792936     -2.040115      2.034444
  C      -0.301424     -0.758110      1.820451
  C       1.166376     -0.605505      1.650351
  O       1.964532     -1.526880      1.613268
  C       1.724445      0.817203      1.492340
  O       2.211036      1.301032      0.523542
  F       1.688203      1.476389      2.696023
  C      -1.162754      0.361264      1.759960
  C      -2.511098      0.155080      1.954499
  C      -3.025699     -1.133614      2.230712
  C      -4.434779     -1.255659      2.408770
  O      -5.020012     -2.241869      2.917843
  C      -7.066113     -4.746534      3.920660
  C      -7.354371     -5.233699      5.200489
  C      -8.628202     -5.053369      5.751001
  C      -8.959566     -5.536816      7.121678
  O      -9.979758     -6.129754      7.401583
  C      -7.973326     -5.117202      8.244924
  O      -7.049785     -4.366622      8.128980
  F      -8.343876     -5.616496      9.437930
  C      -9.636188     -4.403063      5.015811
  C      -9.338130     -3.882936      3.765160
  C      -8.058810     -4.040834      3.205751
  C      -7.754295     -3.432039      1.885386
  O      -8.562746     -2.790685      1.235903
  C      -3.404650     -4.979382      6.733344
  C      -3.850678     -5.876669      7.724371
  C      -3.933156     -5.496265      9.061890
  C      -4.494910     -6.410328     10.089655
  O      -4.207370     -6.353967     11.269496
  C      -5.559044     -7.440972      9.622699
  O      -6.214822     -7.403417      8.622638
  F      -5.747369     -8.390255     10.556426
  C      -3.461104     -4.232267      9.483388
  C      -2.981296     -3.351695      8.537967
  C      -2.980297     -3.681349      7.160013
  C      -2.429369     -2.725953      6.237422
  O      -2.577457     -2.738503      4.994771
  H      -0.066058     -2.850423      2.084327
  H      -0.776329      1.361767      1.562912
  H      -3.210253      0.992961      1.910851
  H      -5.067664     -0.410557      2.081033
  H      -6.571773     -5.743778      5.762872
  H     -10.629597     -4.288504      5.450838
  H     -10.085494     -3.333491      3.190126
  H      -6.713225     -3.582298      1.521367
  H      -4.223074     -6.852212      7.419739
  H      -3.497416     -3.973815     10.541209
  H      -2.613492     -2.367628      8.837001
  H      -1.801511     -1.923492      6.667632
  N      -5.171197     -3.255860      5.290090
  N      -5.929766     -2.590568      6.109613
  H      -5.527695     -2.149725      6.936429
  H      -6.940415     -2.706415      6.034096
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.412850712260
  N      -2.675739     -3.570044      2.418144
  C      -2.030341     -4.596111      1.597283
  C      -2.112741     -5.950492      2.251735
  N      -3.455175     -6.158403      2.804788
  C      -4.488378     -6.351318      1.786611
  C      -5.839043     -6.121873      2.428046
  N      -5.782526     -4.990693      3.361789
  Mo     -4.191673     -3.999039      4.023682
  N      -3.426192     -5.329003      5.390452
  C      -2.865396     -6.651767      5.101458
  C      -3.455146     -7.211900      3.827509
  H      -3.047011     -7.350094      5.930523
  H      -1.767317     -6.558092      5.026125
  H      -4.487179     -7.536076      4.012099
  H      -2.882779     -8.094126      3.488070
  H      -6.601328     -5.941386      1.651576
  H      -6.186279     -7.012817      2.983622
  H      -4.325202     -5.616699      0.987161
  H      -4.444608     -7.359768      1.335035
  H      -0.975269     -4.381390      1.378297
  H      -2.535934     -4.607819      0.612599
  H      -1.399867     -5.990061      3.086449
  H      -1.841685     -6.751981      1.539160
  C      -2.170494     -2.303933      2.248599
  C      -0.793318     -2.049760      2.030656
  C      -0.299862     -0.764453      1.838619
  C       1.166357     -0.608634      1.671682
  O       1.966601     -1.527693      1.621899
  C       1.723958      0.816727      1.539798
  O       2.175865      1.333169      0.570946
  F       1.666428      1.462355      2.750386
  C      -1.161600      0.355724      1.800099
  C      -2.510206      0.146053      1.988078
  C      -3.026024     -1.146347      2.243031
  C      -4.437921     -1.275432      2.392265
  O      -5.028889     -2.269117      2.878197
  C      -7.075998     -4.743353      3.916302
  C      -7.364557     -5.217746      5.200875
  C      -8.639742     -5.034511      5.748577
  C      -8.970295     -5.515974      7.119118
  O     -10.001274     -6.087362      7.405679
  C      -7.962256     -5.129390      8.235253
  O      -7.032763     -4.385508      8.120036
  F      -8.318038     -5.652340      9.422611
  C      -9.647156     -4.391220      5.006860
  C      -9.347811     -3.882438      3.752012
  C      -8.068274     -4.044975      3.194151
  C      -7.764202     -3.445380      1.869001
  O      -8.573893     -2.809478      1.215685
  C      -3.408283     -4.972124      6.729891
  C      -3.841711     -5.868685      7.725940
  C      -3.921963     -5.482076      9.062344
  C      -4.464671     -6.396918     10.099345
  O      -4.187574     -6.313913     11.280455
  C      -5.494311     -7.464084      9.642477
  O      -6.162575     -7.447625      8.650163
  F      -5.643136     -8.418080     10.579049
  C      -3.461970     -4.210977      9.474589
  C      -2.987705     -3.332408      8.524454
  C      -2.985469     -3.670562      7.148947
  C      -2.423747     -2.727916      6.219371
  O      -2.569066     -2.751263      4.977236
  H      -0.066519     -2.860647      2.066251
  H      -0.774843      1.359880      1.622863
  H      -3.209839      0.984036      1.955222
  H      -5.070710     -0.435919      2.050062
  H      -6.581603     -5.722207      5.767668
  H     -10.641075     -4.273489      5.439715
  H     -10.094074     -3.336632      3.172149
  H      -6.723799     -3.598079      1.504554
  H      -4.207613     -6.849064      7.429878
  H      -3.499272     -3.946511     10.530875
  H      -2.623660     -2.345473      8.818323
  H      -1.785488     -1.930368      6.643705
  N      -5.168415     -3.240306      5.272085
  N      -5.913767     -2.555295      6.087074
  H      -5.500228     -2.116998      6.908141
  H      -6.922355     -2.696660      6.041825
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.414431372576
  N      -2.674480     -3.580400      2.413061
  C      -2.023649     -4.606045      1.597376
  C      -2.118321     -5.958648      2.254468
  N      -3.464928     -6.158753      2.800349
  C      -4.496252     -6.342584      1.778000
  C      -5.848745     -6.121513      2.418016
  N      -5.793077     -4.997431      3.361562
  Mo     -4.199287     -4.013149      4.014914
  N      -3.432786     -5.322828      5.387425
  C      -2.880079     -6.650486      5.098954
  C      -3.477692     -7.207718      3.828114
  H      -3.063013     -7.348225      5.927815
  H      -1.782159     -6.560991      5.020481
  H      -4.513998     -7.516143      4.014495
  H      -2.918047     -8.099589      3.492743
  H      -6.609717     -5.935311      1.642125
  H      -6.194977     -7.017297      2.965946
  H      -4.331157     -5.599426      0.986773
  H      -4.449307     -7.346269      1.316385
  H      -0.964591     -4.397089      1.392131
  H      -2.515980     -4.616911      0.606076
  H      -1.410960     -5.998909      3.093590
  H      -1.847206     -6.764525      1.547091
  C      -2.171399     -2.312784      2.248791
  C      -0.796550     -2.055165      2.026367
  C      -0.303686     -0.766074      1.855610
  C       1.160760     -0.606172      1.689071
  O       1.962389     -1.523188      1.621234
  C       1.715955      0.821510      1.578139
  O       2.179051      1.348061      0.620110
  F       1.713630      1.426648      2.811040
  C      -1.167183      0.353435      1.840482
  C      -2.515612      0.139320      2.024638
  C      -3.029662     -1.157475      2.258285
  C      -4.443186     -1.295609      2.384122
  O      -5.036217     -2.299491      2.844667
  C      -7.086987     -4.744733      3.911920
  C      -7.375318     -5.206469      5.201351
  C      -8.651457     -5.019876      5.747140
  C      -8.982019     -5.496358      7.118228
  O     -10.024973     -6.041009      7.414062
  C      -7.952246     -5.142453      8.226773
  O      -7.015079     -4.407573      8.113476
  F      -8.297280     -5.686677      9.408054
  C      -9.658861     -4.384240      4.999055
  C      -9.359330     -3.887574      3.739735
  C      -8.079800     -4.054252      3.183230
  C      -7.777189     -3.463180      1.853418
  O      -8.589532     -2.834966      1.195909
  C      -3.410097     -4.964211      6.727100
  C      -3.834543     -5.858174      7.728460
  C      -3.911530     -5.464673      9.063481
  C      -4.441983     -6.376169     10.109569
  O      -4.182532     -6.264771     11.292503
  C      -5.446852     -7.469741      9.663656
  O      -6.103450     -7.484789      8.663464
  F      -5.541274     -8.444303     10.586368
  C      -3.458889     -4.188180      9.465974
  C      -2.988750     -3.312747      8.510958
  C      -2.987053     -3.659232      7.137822
  C      -2.418640     -2.728575      6.200111
  O      -2.564450     -2.763719      4.958979
  H      -0.068109     -2.864879      2.045457
  H      -0.782188      1.361338      1.682108
  H      -3.216264      0.976738      2.004124
  H      -5.077414     -0.458943      2.037586
  H      -6.591556     -5.705814      5.771323
  H     -10.652955     -4.263322      5.430375
  H     -10.105069     -3.346369      3.155030
  H      -6.737728     -3.618027      1.487825
  H      -4.196785     -6.842269      7.441262
  H      -3.496675     -3.917071     10.520518
  H      -2.626963     -2.323644      8.799788
  H      -1.771516     -1.933954      6.616503
  N      -5.165684     -3.229919      5.252655
  N      -5.898742     -2.528843      6.064825
  H      -5.474228     -2.093255      6.880519
  H      -6.903509     -2.698232      6.056137
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.416140816495
  N      -2.670016     -3.588522      2.409676
  C      -2.015496     -4.614897      1.597992
  C      -2.122365     -5.965806      2.256927
  N      -3.473258     -6.156224      2.797062
  C      -4.500963     -6.334898      1.768082
  C      -5.856883     -6.124734      2.403700
  N      -5.805374     -5.007503      3.356071
  Mo     -4.202418     -4.029308      4.002063
  N      -3.436797     -5.321358      5.386490
  C      -2.892868     -6.653428      5.096643
  C      -3.497830     -7.203931      3.827336
  H      -3.078623     -7.352132      5.923996
  H      -1.794838     -6.569262      5.015842
  H      -4.538226     -7.497394      4.013920
  H      -2.950390     -8.103552      3.492521
  H      -6.615150     -5.934640      1.626328
  H      -6.201659     -7.026138      2.943075
  H      -4.333748     -5.583894      0.984730
  H      -4.445846     -7.334381      1.298440
  H      -0.952704     -4.412375      1.406423
  H      -2.495384     -4.624258      0.600854
  H      -1.419543     -6.008220      3.099636
  H      -1.854656     -6.776749      1.554268
  C      -2.166700     -2.320162      2.250765
  C      -0.793825     -2.059223      2.023043
  C      -0.302823     -0.766740      1.870176
  C       1.159816     -0.602422      1.698924
  O       1.963199     -1.517014      1.614143
  C       1.713811      0.826935      1.605392
  O       2.151936      1.374995      0.647704
  F       1.724271      1.412093      2.847991
  C      -1.166990      0.352127      1.879055
  C      -2.515085      0.134725      2.062788
  C      -3.026785     -1.166497      2.275651
  C      -4.440874     -1.313025      2.383270
  O      -5.035333     -2.329375      2.815875
  C      -7.097684     -4.748313      3.904618
  C      -7.384846     -5.196487      5.199713
  C      -8.660501     -5.004125      5.745905
  C      -8.992650     -5.470859      7.119512
  O     -10.049610     -5.981021      7.426225
  C      -7.943705     -5.149802      8.223582
  O      -6.997587     -4.427625      8.114293
  F      -8.285058     -5.711803      9.397664
  C      -9.668356     -4.375518      4.991956
  C      -9.370113     -3.891962      3.727427
  C      -8.091469     -4.064458      3.170759
  C      -7.791310     -3.482105      1.835934
  O      -8.605474     -2.857392      1.177310
  C      -3.409816     -4.960994      6.725725
  C      -3.827380     -5.852562      7.731451
  C      -3.902281     -5.453172      9.065508
  C      -4.426511     -6.359159     10.119958
  O      -4.184345     -6.223830     11.304094
  C      -5.398341     -7.486475      9.682731
  O      -6.062077     -7.522062      8.688175
  F      -5.470064     -8.453018     10.615590
  C      -3.454800     -4.172578      9.459577
  C      -2.987760     -3.300051      8.499956
  C      -2.986610     -3.653355      7.128846
  C      -2.415356     -2.730521      6.184324
  O      -2.561806     -2.774767      4.944024
  H      -0.063285     -2.867235      2.023844
  H      -0.783705      1.363288      1.736843
  H      -3.216058      0.972165      2.055169
  H      -5.075941     -0.474307      2.043251
  H      -6.599886     -5.692293      5.771097
  H     -10.661869     -4.249733      5.423413
  H     -10.115830     -3.355282      3.138367
  H      -6.751596     -3.634486      1.470702
  H      -4.186475     -6.839573      7.450914
  H      -3.493335     -3.895209     10.512587
  H      -2.628090     -2.308920      8.784731
  H      -1.763581     -1.936228      6.594319
  N      -5.162392     -3.221407      5.231717
  N      -5.888135     -2.504756      6.040837
  H      -5.454139     -2.067064      6.852820
  H      -6.887367     -2.710094      6.074963
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.417870511302
  N      -2.662034     -3.591287      2.416922
  C      -2.005745     -4.618682      1.607716
  C      -2.123545     -5.968190      2.267695
  N      -3.478752     -6.146945      2.804317
  C      -4.500619     -6.323456      1.766633
  C      -5.861103     -6.126494      2.396006
  N      -5.813873     -5.017244      3.357116
  Mo     -4.199287     -4.047784      3.996865
  N      -3.437414     -5.327145      5.393334
  C      -2.901674     -6.662023      5.101583
  C      -3.513375     -7.199937      3.830798
  H      -3.092462     -7.363459      5.925468
  H      -1.803239     -6.584989      5.020313
  H      -4.557177     -7.480538      4.016506
  H      -2.977184     -8.104234      3.491082
  H      -6.614896     -5.932300      1.615432
  H      -6.205412     -7.033966      2.925096
  H      -4.332280     -5.564132      0.991592
  H      -4.433509     -7.318420      1.289664
  H      -0.939779     -4.422820      1.426943
  H      -2.476902     -4.626703      0.606752
  H      -1.423371     -6.014645      3.112186
  H      -1.863207     -6.783801      1.568270
  C      -2.160299     -2.325343      2.255567
  C      -0.790208     -2.057654      2.014010
  C      -0.307716     -0.761928      1.868346
  C       1.153494     -0.589957      1.683844
  O       1.959689     -1.500367      1.585923
  C       1.701111      0.842098      1.595563
  O       2.108866      1.406267      0.633815
  F       1.730394      1.413936      2.843517
  C      -1.173767      0.355047      1.896562
  C      -2.520278      0.132225      2.086739
  C      -3.023711     -1.173418      2.290353
  C      -4.437679     -1.332073      2.388518
  O      -5.026876     -2.360792      2.796815
  C      -7.104475     -4.749848      3.900822
  C      -7.399294     -5.187548      5.197693
  C      -8.675750     -4.984253      5.738678
  C      -9.019200     -5.440131      7.112393
  O     -10.092076     -5.911680      7.425746
  C      -7.953092     -5.164273      8.212162
  O      -6.992412     -4.459393      8.111720
  F      -8.295208     -5.743505      9.377682
  C      -9.677949     -4.356850      4.975904
  C      -9.373396     -3.884411      3.708982
  C      -8.093250     -4.066000      3.159075
  C      -7.785869     -3.486970      1.824119
  O      -8.597659     -2.866478      1.158633
  C      -3.408395     -4.963789      6.730619
  C      -3.823599     -5.852995      7.740343
  C      -3.895233     -5.450704      9.073071
  C      -4.416599     -6.353382     10.132671
  O      -4.192384     -6.199137     11.317956
  C      -5.361847     -7.504840      9.699804
  O      -6.034494     -7.552722      8.711572
  F      -5.419673     -8.464364     10.641096
  C      -3.447772     -4.168946      9.463190
  C      -2.981221     -3.299557      8.500717
  C      -2.981664     -3.656134      7.130663
  C      -2.407750     -2.737515      6.182808
  O      -2.555065     -2.787200      4.943709
  H      -0.054429     -2.860678      1.997838
  H      -0.794688      1.368730      1.761139
  H      -3.223436      0.967683      2.088853
  H      -5.074365     -0.491303      2.056169
  H      -6.619032     -5.686248      5.772823
  H     -10.672084     -4.223394      5.403481
  H     -10.114089     -3.347961      3.113569
  H      -6.744871     -3.641119      1.463847
  H      -4.181413     -6.841487      7.463862
  H      -3.485312     -3.888766     10.515423
  H      -2.619739     -2.308518      8.783393
  H      -1.754152     -1.943159      6.589962
  N      -5.153718     -3.223667      5.219651
  N      -5.874416     -2.496530      6.023180
  H      -5.429340     -2.062675      6.831391
  H      -6.863380     -2.739464      6.103011
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.419473129970
  N      -2.650551     -3.591423      2.425527
  C      -1.992692     -4.622545      1.621467
  C      -2.123338     -5.970523      2.281618
  N      -3.484068     -6.137286      2.812854
  C      -4.498354     -6.313898      1.765019
  C      -5.863862     -6.127887      2.386993
  N      -5.821595     -5.025695      3.355188
  Mo     -4.195450     -4.063880      3.991150
  N      -3.438960     -5.337106      5.400262
  C      -2.912059     -6.674332      5.106832
  C      -3.528475     -7.198558      3.832945
  H      -3.109970     -7.378318      5.927062
  H      -1.812919     -6.606325      5.027013
  H      -4.575220     -7.468314      4.017149
  H      -3.002075     -8.105430      3.485782
  H      -6.612757     -5.930618      1.602362
  H      -6.208595     -7.040723      2.906509
  H      -4.328431     -5.547815      0.996956
  H      -4.419182     -7.305130      1.282829
  H      -0.923701     -4.433506      1.451854
  H      -2.454961     -4.629056      0.616562
  H      -1.427314     -6.022310      3.129155
  H      -1.869447     -6.789982      1.584897
  C      -2.151371     -2.327677      2.260776
  C      -0.783439     -2.052341      2.007222
  C      -0.310676     -0.753674      1.864360
  C       1.149273     -0.573281      1.665979
  O       1.958810     -1.479060      1.556568
  C       1.687967      0.861985      1.575511
  O       2.067855      1.435773      0.607933
  F       1.742618      1.424622      2.826146
  C      -1.178916      0.360986      1.906856
  C      -2.523700      0.131892      2.103357
  C      -3.018928     -1.177585      2.301102
  C      -4.432715     -1.348144      2.388620
  O      -5.016817     -2.387963      2.775019
  C      -7.109354     -4.750967      3.896998
  C      -7.408615     -5.179609      5.195792
  C      -8.684285     -4.966361      5.734786
  C      -9.036815     -5.413623      7.108831
  O     -10.124872     -5.845923      7.427179
  C      -7.960000     -5.178159      8.206628
  O      -6.986869     -4.488874      8.114985
  F      -8.303378     -5.774809      9.362639
  C      -9.682308     -4.338022      4.966910
  C      -9.374729     -3.875166      3.697186
  C      -8.094926     -4.066558      3.150077
  C      -7.784448     -3.494107      1.812719
  O      -8.591513     -2.866780      1.148021
  C      -3.409420     -4.969913      6.735398
  C      -3.824447     -5.856841      7.748663
  C      -3.894594     -5.452034      9.080336
  C      -4.414895     -6.351152     10.144572
  O      -4.204582     -6.180778     11.330067
  C      -5.338475     -7.523326      9.718635
  O      -6.016008     -7.587786      8.735003
  F      -5.372268     -8.479951     10.664356
  C      -3.447082     -4.169385      9.467844
  C      -2.980231     -3.303337      8.502513
  C      -2.980754     -3.662813      7.133559
  C      -2.404013     -2.744792      6.185232
  O      -2.548157     -2.795572      4.946664
  H      -0.042470     -2.850217      1.977680
  H      -0.803935      1.376633      1.774541
  H      -3.230044      0.964601      2.111781
  H      -5.069879     -0.505447      2.061624
  H      -6.632026     -5.681980      5.772687
  H     -10.675911     -4.197385      5.393460
  H     -10.112188     -3.338810      3.097722
  H      -6.740319     -3.641764      1.459398
  H      -4.181554     -6.846095      7.474013
  H      -3.484131     -3.886941     10.519445
  H      -2.616925     -2.312178      8.782754
  H      -1.751989     -1.949866      6.594340
  N      -5.146437     -3.224677      5.206645
  N      -5.866877     -2.486891      6.003167
  H      -5.410955     -2.048860      6.804158
  H      -6.840926     -2.770693      6.130844
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.420921727545
  N      -2.638025     -3.589913      2.435917
  C      -1.978874     -4.625610      1.638387
  C      -2.123736     -5.971821      2.298372
  N      -3.490553     -6.127091      2.823235
  C      -4.496905     -6.303438      1.765361
  C      -5.866702     -6.125324      2.380717
  N      -5.827293     -5.030497      3.355993
  Mo     -4.191698     -4.076823      3.988657
  N      -3.440517     -5.348037      5.407392
  C      -2.923564     -6.687818      5.112733
  C      -3.544330     -7.198408      3.835287
  H      -3.129522     -7.393642      5.929516
  H      -1.823667     -6.630368      5.034837
  H      -4.593507     -7.458388      4.018837
  H      -3.027282     -8.106558      3.478789
  H      -6.611004     -5.923634      1.592744
  H      -6.213225     -7.042738      2.890954
  H      -4.325270     -5.531267      1.003685
  H      -4.407939     -7.291127      1.278480
  H      -0.907037     -4.442767      1.479970
  H      -2.432172     -4.630449      0.629487
  H      -1.432798     -6.029639      3.149588
  H      -1.875183     -6.794129      1.603717
  C      -2.143538     -2.327522      2.267471
  C      -0.778017     -2.045252      2.001436
  C      -0.314015     -0.744181      1.859438
  C       1.144343     -0.556449      1.646530
  O       1.956874     -1.458048      1.527471
  C       1.673493      0.882030      1.552643
  O       2.028877      1.462932      0.579827
  F       1.758883      1.435434      2.805120
  C      -1.184491      0.368337      1.914528
  C      -2.527313      0.132897      2.117563
  C      -3.015773     -1.179524      2.311518
  C      -4.429127     -1.361187      2.386391
  O      -5.008074     -2.411015      2.753173
  C      -7.113291     -4.748709      3.894825
  C      -7.417926     -5.168957      5.194790
  C      -8.693240     -4.945851      5.730524
  C      -9.055100     -5.386060      7.104101
  O     -10.156641     -5.782824      7.424209
  C      -7.970208     -5.195442      8.199676
  O      -6.985106     -4.521107      8.117934
  F      -8.315217     -5.811927      9.343998
  C      -9.686138     -4.315430      4.957572
  C      -9.374327     -3.861833      3.685619
  C      -8.094612     -4.063318      3.142084
  C      -7.779344     -3.497779      1.802746
  O      -8.590272     -2.892068      1.122952
  C      -3.409903     -4.976664      6.740859
  C      -3.824687     -5.861395      7.757304
  C      -3.892244     -5.454772      9.088177
  C      -4.411337     -6.351827     10.155083
  O      -4.215114     -6.167412     11.340959
  C      -5.313259     -7.541528      9.732543
  O      -5.994612     -7.620421      8.752900
  F      -5.325168     -8.496073     10.681656
  C      -3.444268     -4.171626      9.473953
  C      -2.977058     -3.309006      8.505709
  C      -2.978546     -3.671025      7.137759
  C      -2.398042     -2.752804      6.190321
  O      -2.537817     -2.801452      4.952002
  H      -0.033322     -2.839155      1.959957
  H      -0.812934      1.385369      1.783684
  H      -3.237350      0.962450      2.130946
  H      -5.066677     -0.518197      2.060594
  H      -6.646111     -5.675234      5.774741
  H     -10.679362     -4.167393      5.382451
  H     -10.107889     -3.324891      3.081973
  H      -6.740955     -3.667620      1.442906
  H      -4.182707     -6.850745      7.483674
  H      -3.480107     -3.887804     10.525130
  H      -2.610958     -2.317926      8.782895
  H      -1.747832     -1.958388      6.604001
  N      -5.139466     -3.223189      5.198106
  N      -5.860963     -2.476900      5.987908
  H      -5.393010     -2.032423      6.779374
  H      -6.815816     -2.801944      6.162917
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.422307678576
  N      -2.625733     -3.591314      2.445683
  C      -1.963685     -4.631444      1.656993
  C      -2.123194     -5.975027      2.318245
  N      -3.496540     -6.120504      2.834500
  C      -4.494275     -6.296554      1.766710
  C      -5.868150     -6.123291      2.375325
  N      -5.830579     -5.034711      3.356903
  Mo     -4.190492     -4.088172      3.987100
  N      -3.444486     -5.357051      5.413684
  C      -2.937192     -6.700002      5.120718
  C      -3.559859     -7.200318      3.839742
  H      -3.152344     -7.405861      5.935024
  H      -1.836566     -6.653186      5.046475
  H      -4.611125     -7.451696      4.022253
  H      -3.050614     -8.109253      3.475496
  H      -6.608068     -5.917101      1.584544
  H      -6.217344     -7.044056      2.877575
  H      -4.320228     -5.519573      1.010298
  H      -4.397480     -7.281360      1.276452
  H      -0.889112     -4.453396      1.510963
  H      -2.406309     -4.635991      0.643393
  H      -1.439003     -6.037333      3.174396
  H      -1.877105     -6.799981      1.626477
  C      -2.138849     -2.328610      2.273001
  C      -0.776260     -2.040643      1.995681
  C      -0.318886     -0.737562      1.853957
  C       1.137402     -0.543782      1.629445
  O       1.952767     -1.441664      1.503148
  C       1.657318      0.897579      1.531784
  O       1.989007      1.484856      0.554275
  F       1.771157      1.444118      2.784694
  C      -1.192451      0.372427      1.919141
  C      -2.533318      0.130592      2.126809
  C      -3.016703     -1.183897      2.318389
  C      -4.429360     -1.375577      2.377386
  O      -5.003695     -2.433756      2.726594
  C      -7.116430     -4.746883      3.891517
  C      -7.426565     -5.162355      5.191399
  C      -8.701565     -4.930031      5.724319
  C      -9.070444     -5.365616      7.097093
  O     -10.183700     -5.729594      7.418320
  C      -7.978751     -5.219278      8.188958
  O      -6.983954     -4.556788      8.116498
  F      -8.323605     -5.858099      9.320153
  C      -9.689034     -4.295735      4.947811
  C      -9.372249     -3.848009      3.675190
  C      -8.092622     -4.057948      3.134708
  C      -7.772069     -3.494981      1.795423
  O      -8.573884     -2.870566      1.121846
  C      -3.413100     -4.981170      6.746112
  C      -3.826434     -5.863637      7.765647
  C      -3.890852     -5.454887      9.095769
  C      -4.405781     -6.351338     10.164853
  O      -4.224143     -6.152906     11.351038
  C      -5.284229     -7.557735      9.744713
  O      -5.964597     -7.653735      8.766032
  F      -5.265833     -8.515660     10.691531
  C      -3.443638     -4.170650      9.479032
  C      -2.976667     -3.311359      8.507806
  C      -2.979152     -3.676683      7.140941
  C      -2.393879     -2.759458      6.194443
  O      -2.527808     -2.805545      4.956168
  H      -0.029465     -2.831969      1.945007
  H      -0.824036      1.390595      1.789442
  H      -3.247520      0.956554      2.143314
  H      -5.067970     -0.535029      2.047356
  H      -6.659967     -5.673512      5.773944
  H     -10.681700     -4.140504      5.371165
  H     -10.101431     -3.308102      3.069014
  H      -6.726664     -3.646905      1.448682
  H      -4.185039     -6.853323      7.493855
  H      -3.477910     -3.885429     10.529732
  H      -2.607890     -2.320228      8.781179
  H      -1.745180     -1.966218      6.613448
  N      -5.136284     -3.220069      5.188008
  N      -5.860904     -2.467803      5.971018
  H      -5.382217     -2.010596      6.749052
  H      -6.791097     -2.836062      6.192491
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.423583107803
  N      -2.614186     -3.593131      2.451869
  C      -1.948706     -4.636842      1.671812
  C      -2.123277     -5.977567      2.334353
  N      -3.503006     -6.114117      2.839814
  C      -4.491969     -6.287393      1.761793
  C      -5.870210     -6.116405      2.362505
  N      -5.834696     -5.034306      3.351479
  Mo     -4.191767     -4.094293      3.981279
  N      -3.452183     -5.360279      5.415939
  C      -2.955623     -6.707636      5.125346
  C      -3.577253     -7.199463      3.840453
  H      -3.182441     -7.412788      5.937045
  H      -1.854224     -6.671994      5.057296
  H      -4.630947     -7.442308      4.019537
  H      -3.074453     -8.109519      3.471057
  H      -6.605536     -5.903989      1.569245
  H      -6.223219     -7.040227      2.856378
  H      -4.312792     -5.506493      1.010499
  H      -4.389043     -7.269940      1.268905
  H      -0.871422     -4.464001      1.539837
  H      -2.378497     -4.640914      0.652763
  H      -1.447120     -6.043601      3.196400
  H      -1.878131     -6.805419      1.646053
  C      -2.133529     -2.328475      2.277226
  C      -0.773390     -2.038013      1.992744
  C      -0.317667     -0.733532      1.855125
  C       1.136498     -0.536905      1.624378
  O       1.953000     -1.432783      1.489988
  C       1.652038      0.905758      1.525723
  O       1.962771      1.499508      0.545188
  F       1.791942      1.444797      2.779214
  C      -1.192994      0.374643      1.930980
  C      -2.532606      0.129208      2.140659
  C      -3.014866     -1.186621      2.326212
  C      -4.426711     -1.383740      2.368262
  O      -5.000197     -2.448573      2.698654
  C      -7.120354     -4.743532      3.885404
  C      -7.428133     -5.154739      5.187738
  C      -8.701505     -4.918324      5.724134
  C      -9.069842     -5.349805      7.098718
  O     -10.191638     -5.682358      7.425865
  C      -7.971597     -5.234247      8.187211
  O      -6.971386     -4.579822      8.120514
  F      -8.314833     -5.893029      9.306881
  C      -9.689316     -4.284362      4.947841
  C      -9.375437     -3.843441      3.672175
  C      -8.098080     -4.057424      3.128033
  C      -7.783373     -3.502169      1.783828
  O      -8.590336     -2.886004      1.108820
  C      -3.420650     -4.982640      6.748324
  C      -3.832059     -5.864071      7.769468
  C      -3.894361     -5.453850      9.099725
  C      -4.402164     -6.349677     10.172847
  O      -4.229827     -6.138375     11.358382
  C      -5.253819     -7.577530      9.761220
  O      -5.940298     -7.693394      8.789369
  F      -5.197758     -8.535636     10.707135
  C      -3.448790     -4.168167      9.479807
  C      -2.982237     -3.310610      8.506805
  C      -2.984665     -3.678453      7.140683
  C      -2.394164     -2.762660      6.195377
  O      -2.521041     -2.806309      4.956825
  H      -0.026849     -2.828812      1.934048
  H      -0.826008      1.393893      1.805827
  H      -3.248970      0.953282      2.161647
  H      -5.066071     -0.544943      2.035441
  H      -6.661376     -5.666649      5.769211
  H     -10.680266     -4.125272      5.373649
  H     -10.105779     -3.305396      3.065710
  H      -6.740670     -3.657367      1.431540
  H      -4.189744     -6.854227      7.499510
  H      -3.481609     -3.881617     10.530177
  H      -2.611734     -2.319482      8.777768
  H      -1.746204     -1.971117      6.619419
  N      -5.135392     -3.210808      5.171007
  N      -5.865444     -2.453583      5.948487
  H      -5.380750     -1.969365      6.707350
  H      -6.766672     -2.862892      6.217353
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.424847301587
  N      -2.604976     -3.594555      2.460657
  C      -1.937146     -4.640905      1.687838
  C      -2.124825     -5.978076      2.353012
  N      -3.510161     -6.106616      2.850139
  C      -4.490653     -6.278304      1.763128
  C      -5.871677     -6.106677      2.357332
  N      -5.834350     -5.031431      3.354078
  Mo     -4.190588     -4.098381      3.981116
  N      -3.455099     -5.362318      5.420784
  C      -2.970258     -6.714934      5.133456
  C      -3.592023     -7.199070      3.844845
  H      -3.209623     -7.418273      5.942873
  H      -1.868144     -6.692310      5.071339
  H      -4.647332     -7.435490      4.022341
  H      -3.094374     -8.108216      3.467549
  H      -6.603042     -5.885834      1.563034
  H      -6.229992     -7.032537      2.843432
  H      -4.306699     -5.495012      1.015451
  H      -4.383075     -7.259637      1.269714
  H      -0.857696     -4.472197      1.568011
  H      -2.355746     -4.645653      0.664178
  H      -1.454976     -6.047000      3.219491
  H      -1.881822     -6.808796      1.667745
  C      -2.133396     -2.327159      2.281127
  C      -0.776326     -2.035826      1.985909
  C      -0.320436     -0.730947      1.849227
  C       1.131206     -0.534207      1.610163
  O       1.947850     -1.429575      1.471602
  C       1.644101      0.908939      1.509587
  O       1.934521      1.508019      0.525998
  F       1.811049      1.441654      2.762473
  C      -1.197062      0.376267      1.935620
  C      -2.534609      0.128756      2.151042
  C      -3.017487     -1.187697      2.334286
  C      -4.427411     -1.388831      2.362470
  O      -4.998746     -2.460182      2.677364
  C      -7.122961     -4.740011      3.881969
  C      -7.435839     -5.151316      5.182831
  C      -8.710343     -4.910845      5.715765
  C      -9.083576     -5.339158      7.089350
  O     -10.213192     -5.645017      7.417711
  C      -7.982130     -5.261290      8.174870
  O      -6.976820     -4.612545      8.120988
  F      -8.327367     -5.942196      9.279591
  C      -9.693879     -4.274199      4.936537
  C      -9.375107     -3.836381      3.661641
  C      -8.096824     -4.053082      3.120874
  C      -7.779042     -3.498853      1.776868
  O      -8.586912     -2.888018      1.097930
  C      -3.422282     -4.982244      6.753695
  C      -3.833096     -5.861412      7.776271
  C      -3.891207     -5.450263      9.106569
  C      -4.395187     -6.346478     10.180195
  O      -4.238422     -6.124597     11.366352
  C      -5.219293     -7.590536      9.768141
  O      -5.908624     -7.719761      8.799792
  F      -5.131943     -8.552725     10.708686
  C      -3.443779     -4.164752      9.484149
  C      -2.976221     -3.309777      8.509558
  C      -2.981162     -3.679509      7.143746
  C      -2.385879     -2.765337      6.200043
  O      -2.507943     -2.804450      4.961420
  H      -0.031753     -2.827640      1.919951
  H      -0.830807      1.396009      1.812250
  H      -3.252675      0.951300      2.177089
  H      -5.069040     -0.552948      2.026917
  H      -6.673229     -5.666680      5.766685
  H     -10.685154     -4.111035      5.359867
  H     -10.102526     -3.297188      3.052653
  H      -6.735677     -3.652443      1.426762
  H      -4.193935     -6.850939      7.508603
  H      -3.473899     -3.877652     10.534458
  H      -2.601563     -2.319507      8.777807
  H      -1.737731     -1.976440      6.629608
  N      -5.133170     -3.202766      5.165788
  N      -5.872211     -2.452420      5.941548
  H      -5.382783     -1.934456      6.675970
  H      -6.741410     -2.899769      6.257367
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.426094540094
  N      -2.598251     -3.596971      2.464967
  C      -1.927671     -4.645022      1.697937
  C      -2.126133     -5.979074      2.365675
  N      -3.516034     -6.100825      2.854717
  C      -4.489457     -6.270159      1.760107
  C      -5.873208     -6.096840      2.347742
  N      -5.834660     -5.026967      3.351600
  Mo     -4.190515     -4.099819      3.976556
  N      -3.459231     -5.359830      5.422065
  C      -2.985258     -6.717712      5.138297
  C      -3.605720     -7.196341      3.846666
  H      -3.237375     -7.418847      5.945624
  H      -1.882659     -6.706894      5.082983
  H      -4.662869     -7.426846      4.020842
  H      -3.111743     -8.105605      3.465490
  H      -6.600785     -5.868124      1.552517
  H      -6.236754     -7.024038      2.827318
  H      -4.299410     -5.485855      1.015107
  H      -4.378390     -7.251238      1.267375
  H      -0.846226     -4.481079      1.589764
  H      -2.335062     -4.650639      0.669851
  H      -1.462111     -6.049290      3.236355
  H      -1.884536     -6.813142      1.684060
  C      -2.132488     -2.327391      2.281803
  C      -0.777098     -2.036072      1.980478
  C      -0.319131     -0.731252      1.847376
  C       1.131033     -0.535303      1.606096
  O       1.947257     -1.430790      1.463749
  C       1.644135      0.907484      1.504078
  O       1.918154      1.510644      0.518187
  F       1.831717      1.435207      2.756120
  C      -1.195994      0.375532      1.942394
  C      -2.532427      0.127874      2.160275
  C      -3.017347     -1.189145      2.339258
  C      -4.426205     -1.390978      2.355411
  O      -4.998351     -2.466511      2.655910
  C      -7.125070     -4.737109      3.877951
  C      -7.437774     -5.150478      5.178560
  C      -8.712180     -4.909822      5.712879
  C      -9.085706     -5.336434      7.086863
  O     -10.219845     -5.619549      7.420814
  C      -7.979746     -5.284554      8.169536
  O      -6.972288     -4.638296      8.125483
  F      -8.323792     -5.986089      9.261304
  C      -9.695470     -4.271963      4.934298
  C      -9.377124     -3.834790      3.659352
  C      -8.099182     -4.050425      3.117394
  C      -7.784978     -3.495186      1.772595
  O      -8.597572     -2.889538      1.094415
  C      -3.426901     -4.979161      6.755507
  C      -3.837596     -5.856901      7.778924
  C      -3.894398     -5.444824      9.109418
  C      -4.393325     -6.340898     10.185500
  O      -4.252462     -6.106310     11.371377
  C      -5.189131     -7.604312      9.779041
  O      -5.883422     -7.750617      8.816787
  F      -5.071068     -8.564672     10.718574
  C      -3.447697     -4.158498      9.484167
  C      -2.978790     -3.305052      8.508974
  C      -2.982829     -3.676508      7.143396
  C      -2.382389     -2.763778      6.201409
  O      -2.498367     -2.800473      4.962548
  H      -0.034341     -2.828917      1.909554
  H      -0.829698      1.395851      1.822787
  H      -3.250556      0.950268      2.191018
  H      -5.068851     -0.556170      2.019152
  H      -6.675473     -5.667929      5.761017
  H     -10.686242     -4.107499      5.358316
  H     -10.104920     -3.295607      3.050685
  H      -6.742247     -3.645116      1.419871
  H      -4.199060     -6.846673      7.513828
  H      -3.477142     -3.870146     10.534270
  H      -2.602373     -2.315153      8.776120
  H      -1.733942     -1.977213      6.635552
  N      -5.131213     -3.194075      5.154940
  N      -5.881823     -2.456193      5.931251
  H      -5.395237     -1.892288      6.633572
  H      -6.714586     -2.937379      6.293533
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.427383914485
  N      -2.595702     -3.599120      2.468819
  C      -1.923091     -4.647723      1.704955
  C      -2.129102     -5.979301      2.375270
  N      -3.521979     -6.094973      2.859240
  C      -4.490313     -6.261572      1.759302
  C      -5.875479     -6.085393      2.341571
  N      -5.834097     -5.020727      3.352621
  Mo     -4.189095     -4.099431      3.973898
  N      -3.460469     -5.353663      5.424262
  C      -2.997456     -6.716967      5.143458
  C      -3.618147     -7.191338      3.850214
  H      -3.261492     -7.415456      5.949138
  H      -1.894627     -6.717773      5.093652
  H      -4.676858     -7.416566      4.021883
  H      -3.127333     -8.101370      3.467013
  H      -6.599556     -5.847701      1.546071
  H      -6.244913     -7.013186      2.815326
  H      -4.293951     -5.477350      1.016054
  H      -4.377666     -7.243120      1.268044
  H      -0.839971     -4.488534      1.606126
  H      -2.321441     -4.654078      0.673462
  H      -1.468663     -6.049781      3.248533
  H      -1.889883     -6.816857      1.697131
  C      -2.133559     -2.328506      2.281502
  C      -0.779322     -2.037865      1.973193
  C      -0.318709     -0.733805      1.843026
  C       1.130398     -0.539760      1.598482
  O       1.945726     -1.436128      1.454621
  C       1.646147      0.902016      1.497232
  O       1.906571      1.509668      0.510288
  F       1.853477      1.422467      2.749012
  C      -1.194146      0.373720      1.946894
  C      -2.529618      0.127726      2.168627
  C      -3.017128     -1.189729      2.344073
  C      -4.425441     -1.390027      2.352468
  O      -4.999519     -2.468431      2.640948
  C      -7.126905     -4.734364      3.876159
  C      -7.442738     -5.152679      5.174284
  C      -8.718532     -4.913919      5.706334
  C      -9.095094     -5.341518      7.078348
  O     -10.232076     -5.607026      7.417019
  C      -7.985110     -5.315576      8.158423
  O      -6.976655     -4.669483      8.127930
  F      -8.328071     -6.039608      9.235551
  C      -9.700104     -4.273714      4.927324
  C      -9.379131     -3.834235      3.654164
  C      -8.099753     -4.047394      3.114536
  C      -7.786178     -3.489695      1.770200
  O      -8.601886     -2.888157      1.091773
  C      -3.427463     -4.972747      6.758109
  C      -3.838752     -5.848583      7.782489
  C      -3.893668     -5.435866      9.113072
  C      -4.392498     -6.330513     10.190313
  O      -4.270967     -6.084634     11.376158
  C      -5.160308     -7.611446      9.786549
  O      -5.855009     -7.772582      8.826882
  F      -5.020280     -8.568832     10.726149
  C      -3.445487     -4.149786      9.485568
  C      -2.974133     -3.298366      8.509815
  C      -2.978604     -3.670758      7.144301
  C      -2.373687     -2.759706      6.203227
  O      -2.486552     -2.794667      4.964459
  H      -0.038294     -2.831712      1.896783
  H      -0.827210      1.394328      1.830189
  H      -3.246408      0.951101      2.204653
  H      -5.068138     -0.554605      2.017682
  H      -6.681860     -5.673134      5.756236
  H     -10.691760     -4.109750      5.349575
  H     -10.105939     -3.294699      3.044514
  H      -6.743286     -3.635726      1.417042
  H      -4.203532     -6.837957      7.520511
  H      -3.474196     -3.860004     10.535434
  H      -2.594928     -2.309400      8.776620
  H      -1.723712     -1.975618      6.640218
  N      -5.126626     -3.185212      5.150703
  N      -5.890286     -2.472055      5.933332
  H      -5.411406     -1.858173      6.598214
  H      -6.683981     -2.983230      6.340030
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.428660862243
  N      -2.595651     -3.601729      2.470976
  C      -1.920542     -4.650760      1.709466
  C      -2.131435     -5.981077      2.381433
  N      -3.526194     -6.091688      2.861371
  C      -4.490913     -6.255202      1.757489
  C      -5.877512     -6.076394      2.334160
  N      -5.834817     -5.015978      3.351400
  Mo     -4.187579     -4.099526      3.969720
  N      -3.461904     -5.346167      5.426117
  C      -3.008479     -6.714085      5.147707
  C      -3.629215     -7.185747      3.853903
  H      -3.282856     -7.409942      5.952201
  H      -1.905616     -6.724702      5.102739
  H      -4.689438     -7.406121      4.022457
  H      -3.140925     -8.098144      3.472821
  H      -6.597452     -5.830858      1.537482
  H      -6.252788     -7.004374      2.802762
  H      -4.287866     -5.471714      1.015492
  H      -4.377806     -7.237484      1.267710
  H      -0.836037     -4.495933      1.618772
  H      -2.311248     -4.657355      0.675237
  H      -1.473702     -6.050933      3.256774
  H      -1.893717     -6.821845      1.706816
  C      -2.133569     -2.331915      2.280059
  C      -0.779552     -2.040917      1.966661
  C      -0.318069     -0.737427      1.839682
  C       1.130916     -0.543697      1.593226
  O       1.945660     -1.440179      1.445982
  C       1.648381      0.897319      1.490166
  O       1.895214      1.507941      0.501432
  F       1.873711      1.412297      2.740637
  C      -1.191169      0.371182      1.950542
  C      -2.526342      0.126755      2.174725
  C      -3.014824     -1.191406      2.346380
  C      -4.423724     -1.389438      2.349476
  O      -5.001259     -2.468834      2.627754
  C      -7.128239     -4.732574      3.874651
  C      -7.447012     -5.158107      5.169549
  C      -8.723498     -4.921551      5.700370
  C      -9.103337     -5.352852      7.069564
  O     -10.241569     -5.604758      7.413379
  C      -7.989263     -5.348512      8.147844
  O      -6.981215     -4.701070      8.130623
  F      -8.330005     -6.094409      9.210832
  C      -9.703335     -4.276492      4.922899
  C      -9.380083     -3.830734      3.652505
  C      -8.099500     -4.041310      3.114591
  C      -7.785683     -3.476170      1.772903
  O      -8.602977     -2.873640      1.097155
  C      -3.428497     -4.965044      6.759711
  C      -3.840394     -5.839301      7.785313
  C      -3.894063     -5.426093      9.115862
  C      -4.393315     -6.318634     10.195011
  O      -4.293168     -6.059730     11.380025
  C      -5.136049     -7.616563      9.796285
  O      -5.829363     -7.792914      8.838331
  F      -4.980546     -8.566765     10.740128
  C      -3.445238     -4.140071      9.486733
  C      -2.971680     -3.290581      8.510164
  C      -2.975738     -3.663697      7.145017
  C      -2.366477     -2.754017      6.204281
  O      -2.476803     -2.789083      4.965841
  H      -0.038434     -2.834206      1.885193
  H      -0.823857      1.392084      1.836512
  H      -3.241393      0.951398      2.214809
  H      -5.063880     -0.550910      2.017229
  H      -6.687262     -5.683477      5.748876
  H     -10.695516     -4.113513      5.344402
  H     -10.105312     -3.287958      3.043829
  H      -6.742445     -3.617529      1.419363
  H      -4.207824     -6.828526      7.526358
  H      -3.473662     -3.848481     10.536177
  H      -2.590412     -2.302465      8.777397
  H      -1.714962     -1.971871      6.642877
  N      -5.120950     -3.177253      5.145949
  N      -5.898737     -2.496284      5.938561
  H      -5.435940     -1.828869      6.561805
  H      -6.651666     -3.033727      6.386649
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.429837045378
  N      -2.596053     -3.602260      2.473303
  C      -1.918813     -4.652707      1.714567
  C      -2.133702     -5.982497      2.387003
  N      -3.529997     -6.088487      2.863630
  C      -4.491776     -6.248176      1.756185
  C      -5.879911     -6.067194      2.327306
  N      -5.836890     -5.011672      3.350027
  Mo     -4.185089     -4.100270      3.966213
  N      -3.463513     -5.340812      5.428548
  C      -3.019460     -6.712412      5.151524
  C      -3.640487     -7.180659      3.857099
  H      -3.302560     -7.406142      5.954842
  H      -1.916656     -6.732020      5.110425
  H      -4.702072     -7.396357      4.022575
  H      -3.155117     -8.095937      3.478963
  H      -6.594981     -5.814047      1.528549
  H      -6.261265     -6.995575      2.790045
  H      -4.282566     -5.464974      1.015771
  H      -4.379064     -7.230592      1.266631
  H      -0.833340     -4.500757      1.630723
  H      -2.303771     -4.658872      0.678373
  H      -1.478272     -6.052411      3.264088
  H      -1.896897     -6.825339      1.714945
  C      -2.132038     -2.334715      2.278938
  C      -0.778201     -2.043064      1.960408
  C      -0.317815     -0.739708      1.835163
  C       1.131370     -0.545217      1.584889
  O       1.946630     -1.441246      1.438386
  C       1.649487      0.895709      1.484235
  O       1.885891      1.511126      0.495848
  F       1.890652      1.402348      2.734578
  C      -1.187784      0.370395      1.951694
  C      -2.523000      0.126652      2.178208
  C      -3.010762     -1.191930      2.347305
  C      -4.420738     -1.388367      2.347437
  O      -5.001570     -2.467580      2.617716
  C      -7.129515     -4.730072      3.874360
  C      -7.451046     -5.161115      5.166443
  C      -8.728335     -4.927034      5.695549
  C      -9.112108     -5.362903      7.061466
  O     -10.251555     -5.604353      7.408000
  C      -7.996325     -5.377397      8.138898
  O      -6.989223     -4.727979      8.134476
  F      -8.335268     -6.142603      9.188688
  C      -9.706678     -4.278233      4.919354
  C      -9.381946     -3.827839      3.650872
  C      -8.100518     -4.037268      3.114597
  C      -7.787977     -3.472614      1.772042
  O      -8.605638     -2.868204      1.098527
  C      -3.428778     -4.958487      6.761458
  C      -3.842652     -5.830589      7.788606
  C      -3.893789     -5.417058      9.118992
  C      -4.396444     -6.306532     10.199261
  O      -4.314017     -6.037415     11.383319
  C      -5.117143     -7.618766      9.804163
  O      -5.807550     -7.808512      8.846636
  F      -4.946687     -8.562791     10.751087
  C      -3.441529     -4.132254      9.489442
  C      -2.965232     -3.285654      8.511391
  C      -2.970592     -3.659222      7.146934
  C      -2.356687     -2.750950      6.206262
  O      -2.465677     -2.785791      4.968493
  H      -0.036091     -2.834935      1.873502
  H      -0.820040      1.391213      1.838900
  H      -3.236798      0.952144      2.220922
  H      -5.056151     -0.544974      2.017911
  H      -6.692094     -5.689981      5.743930
  H     -10.699462     -4.117161      5.340133
  H     -10.106375     -3.284229      3.042122
  H      -6.745239     -3.613209      1.417454
  H      -4.214563     -6.818698      7.531692
  H      -3.468726     -3.839138     10.538397
  H      -2.580081     -2.299037      8.778679
  H      -1.703222     -1.971136      6.646429
  N      -5.112597     -3.169526      5.143781
  N      -5.903096     -2.522377      5.947676
  H      -5.465117     -1.801230      6.526982
  H      -6.614918     -3.082661      6.433313
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.430879247667
  N      -2.595436     -3.602969      2.476098
  C      -1.914833     -4.655760      1.722427
  C      -2.133310     -5.984811      2.395665
  N      -3.531467     -6.087880      2.867779
  C      -4.489807     -6.243982      1.756316
  C      -5.880087     -6.061451      2.321330
  N      -5.838359     -5.010417      3.348309
  Mo     -4.182224     -4.103899      3.963871
  N      -3.465467     -5.339007      5.431622
  C      -3.029355     -6.713520      5.156842
  C      -3.649565     -7.179009      3.861353
  H      -3.319737     -7.405208      5.959351
  H      -1.926580     -6.740609      5.119543
  H      -4.712376     -7.390720      4.023454
  H      -3.166779     -8.096918      3.486240
  H      -6.589461     -5.802400      1.519381
  H      -6.267134     -6.990520      2.777934
  H      -4.275383     -5.460593      1.017676
  H      -4.377122     -7.226026      1.266204
  H      -0.828892     -4.504116      1.645458
  H      -2.294147     -4.662601      0.684284
  H      -1.481055     -6.054423      3.275151
  H      -1.895248     -6.828863      1.725896
  C      -2.130759     -2.336948      2.278515
  C      -0.777730     -2.044024      1.955639
  C      -0.319813     -0.739947      1.831222
  C       1.129375     -0.543512      1.577670
  O       1.944591     -1.438290      1.424494
  C       1.643880      0.898042      1.469285
  O       1.862579      1.514561      0.477410
  F       1.906174      1.403522      2.715396
  C      -1.187986      0.370738      1.951512
  C      -2.523240      0.125597      2.179473
  C      -3.008769     -1.193283      2.347022
  C      -4.419517     -1.390350      2.343958
  O      -5.001843     -2.469349      2.608229
  C      -7.129811     -4.728252      3.873389
  C      -7.455198     -5.165472      5.162127
  C      -8.733047     -4.931734      5.689697
  C      -9.120702     -5.373124      7.052281
  O     -10.262242     -5.604498      7.399093
  C      -8.005655     -5.403549      8.129549
  O      -7.000372     -4.750878      8.136498
  F      -8.342483     -6.185856      9.167057
  C      -9.708348     -4.276458      4.915552
  C      -9.380209     -3.818628      3.650532
  C      -8.098068     -4.027843      3.116152
  C      -7.782014     -3.454810      1.777751
  O      -8.597506     -2.844721      1.106932
  C      -3.429597     -4.954733      6.763997
  C      -3.845946     -5.824820      7.792233
  C      -3.894686     -5.411082      9.122533
  C      -4.400888     -6.297947     10.203274
  O      -4.338406     -6.017632     11.386035
  C      -5.102631     -7.621286      9.810476
  O      -5.789064     -7.823144      8.852526
  F      -4.921089     -8.559353     10.761193
  C      -3.438859     -4.127523      9.493088
  C      -2.959415     -3.283914      8.513619
  C      -2.966037     -3.658108      7.150001
  C      -2.346728     -2.751816      6.209370
  O      -2.453905     -2.786473      4.972302
  H      -0.034098     -2.833926      1.864094
  H      -0.820496      1.391522      1.839036
  H      -3.237446      0.950664      2.222998
  H      -5.050449     -0.543017      2.015199
  H      -6.698311     -5.699418      5.737872
  H     -10.701290     -4.115596      5.335934
  H     -10.101791     -3.269273      3.043701
  H      -6.738874     -3.594086      1.424152
  H      -4.222026     -6.811482      7.536086
  H      -3.464940     -3.833317     10.541616
  H      -2.569969     -2.298867      8.780479
  H      -1.691052     -1.974796      6.651618
  N      -5.104236     -3.164130      5.142167
  N      -5.905842     -2.548450      5.956396
  H      -5.501925     -1.774991      6.490806
  H      -6.575080     -3.130576      6.475859
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.431792363193
  N      -2.595447     -3.600429      2.477489
  C      -1.911953     -4.655969      1.729176
  C      -2.133426     -5.983651      2.403830
  N      -3.533339     -6.084720      2.871851
  C      -4.488543     -6.236309      1.756401
  C      -5.880771     -6.052181      2.315974
  N      -5.840071     -5.006136      3.346995
  Mo     -4.178499     -4.105709      3.962313
  N      -3.467373     -5.337568      5.433814
  C      -3.039057     -6.714861      5.160978
  C      -3.658248     -7.176648      3.863756
  H      -3.336092     -7.404964      5.962407
  H      -1.936297     -6.749117      5.127159
  H      -4.722232     -7.384738      4.022460
  H      -3.178078     -8.096287      3.489596
  H      -6.584612     -5.786977      1.510936
  H      -6.273368     -6.982361      2.765748
  H      -4.269648     -5.452047      1.020080
  H      -4.375931     -7.217514      1.264809
  H      -0.825927     -4.503068      1.657773
  H      -2.286765     -4.664408      0.689481
  H      -1.484039     -6.053168      3.285444
  H      -1.893994     -6.828375      1.735591
  C      -2.130020     -2.335172      2.277168
  C      -0.778288     -2.043489      1.949000
  C      -0.320589     -0.739060      1.824349
  C       1.127934     -0.543679      1.564001
  O       1.943138     -1.438923      1.413700
  C       1.643650      0.897798      1.461948
  O       1.851971      1.522126      0.472640
  F       1.925452      1.391287      2.708518
  C      -1.185928      0.372965      1.949663
  C      -2.521252      0.127849      2.180510
  C      -3.006525     -1.190396      2.347365
  C      -4.417868     -1.386814      2.344504
  O      -5.001203     -2.465397      2.604660
  C      -7.130951     -4.724404      3.872795
  C      -7.457189     -5.163335      5.160566
  C      -8.736238     -4.932922      5.687058
  C      -9.124509     -5.377922      7.048119
  O     -10.267183     -5.605642      7.394745
  C      -8.010036     -5.420790      8.123883
  O      -7.007410     -4.763475      8.139553
  F      -8.342641     -6.218105      9.150683
  C      -9.711737     -4.277990      4.913435
  C      -9.383586     -3.818745      3.648917
  C      -8.101184     -4.026615      3.114910
  C      -7.788630     -3.460264      1.772803
  O      -8.604936     -2.850234      1.102782
  C      -3.430104     -4.951802      6.766344
  C      -3.851621     -5.819442      7.794675
  C      -3.898546     -5.405597      9.125110
  C      -4.411325     -6.288956     10.205641
  O      -4.365182     -5.999834     11.387201
  C      -5.093686     -7.622639      9.815009
  O      -5.775476     -7.837537      8.856577
  F      -4.898295     -8.555960     10.768005
  C      -3.436642     -4.124208      9.496130
  C      -2.951788     -3.283942      8.516055
  C      -2.959562     -3.658474      7.153051
  C      -2.333537     -2.754996      6.212685
  O      -2.438964     -2.788965      4.976198
  H      -0.034947     -2.832926      1.851827
  H      -0.817348      1.393218      1.836989
  H      -3.235201      0.953134      2.225694
  H      -5.045142     -0.535595      2.017898
  H      -6.699686     -5.696174      5.736756
  H     -10.705285     -4.119995      5.333494
  H     -10.106181     -3.271629      3.041271
  H      -6.747164     -3.602865      1.416350
  H      -4.233253     -6.803722      7.537970
  H      -3.461914     -3.829351     10.544420
  H      -2.556513     -2.301111      8.782638
  H      -1.674434     -1.981945      6.657372
  N      -5.092574     -3.157014      5.142853
  N      -5.901024     -2.571503      5.968901
  H      -5.536300     -1.750617      6.458095
  H      -6.526455     -3.173337      6.519739
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.432577526031
  N      -2.596108     -3.598765      2.478743
  C      -1.907620     -4.657042      1.737841
  C      -2.129890     -5.982790      2.415977
  N      -3.531556     -6.084378      2.878972
  C      -4.482637     -6.232945      1.758936
  C      -5.877486     -6.048204      2.312141
  N      -5.839448     -5.005994      3.346206
  Mo     -4.173976     -4.111167      3.962576
  N      -3.468420     -5.339358      5.437352
  C      -3.045314     -6.718923      5.167756
  C      -3.661782     -7.178076      3.868291
  H      -3.348165     -7.407464      5.968301
  H      -1.942546     -6.758517      5.137960
  H      -4.726759     -7.384027      4.023045
  H      -3.182712     -8.098206      3.494152
  H      -6.575297     -5.779039      1.503125
  H      -6.274706     -6.979639      2.755451
  H      -4.260060     -5.447629      1.024935
  H      -4.368359     -7.213262      1.266195
  H      -0.821906     -4.500932      1.671711
  H      -2.277574     -4.669827      0.696482
  H      -1.483768     -6.050328      3.300124
  H      -1.887112     -6.828229      1.749917
  C      -2.132296     -2.332992      2.275502
  C      -0.782346     -2.041517      1.942278
  C      -0.325347     -0.736387      1.817106
  C       1.122172     -0.541558      1.551116
  O       1.934904     -1.436878      1.388548
  C       1.635240      0.899908      1.438416
  O       1.818003      1.526474      0.445364
  F       1.948807      1.391449      2.678120
  C      -1.189601      0.375715      1.946701
  C      -2.524492      0.129454      2.180806
  C      -3.008957     -1.188468      2.347627
  C      -4.420414     -1.385781      2.346332
  O      -5.002052     -2.464761      2.604814
  C      -7.130215     -4.723033      3.870626
  C      -7.460377     -5.166598      5.155549
  C      -8.739925     -4.935374      5.680886
  C      -9.129899     -5.385262      7.039754
  O     -10.274813     -5.604804      7.385683
  C      -8.017553     -5.437857      8.114967
  O      -7.018470     -4.774612      8.138849
  F      -8.345553     -6.248479      9.131858
  C      -9.712340     -4.274737      4.908793
  C      -9.379952     -3.809203      3.647673
  C      -8.096993     -4.017168      3.115365
  C      -7.778888     -3.440455      1.779077
  O      -8.591843     -2.823909      1.110854
  C      -3.430705     -4.951974      6.770319
  C      -3.858723     -5.816975      7.798037
  C      -3.905277     -5.402707      9.128493
  C      -4.426688     -6.282161     10.208035
  O      -4.401106     -5.983087     11.387914
  C      -5.090689     -7.624292      9.818358
  O      -5.765758     -7.851479      8.858030
  F      -4.887506     -8.552504     10.775423
  C      -3.437427     -4.123553      9.499831
  C      -2.945586     -3.286792      8.520005
  C      -2.953010     -3.661989      7.157503
  C      -2.319641     -2.761990      6.217545
  O      -2.423119     -2.795511      4.981598
  H      -0.038833     -2.829970      1.840383
  H      -0.820830      1.395762      1.833472
  H      -3.239111      0.954157      2.227556
  H      -5.046594     -0.532647      2.021804
  H      -6.705277     -5.703314      5.731390
  H     -10.706084     -4.116207      5.328156
  H     -10.099406     -3.255624      3.042146
  H      -6.736900     -3.583335      1.424234
  H      -4.245953     -6.798699      7.540085
  H      -3.463312     -3.828038     10.547887
  H      -2.544658     -2.306199      8.786364
  H      -1.657139     -1.993010      6.664770
  N      -5.082154     -3.154942      5.144952
  N      -5.895731     -2.599208      5.983629
  H      -5.576858     -1.735321      6.428190
  H      -6.477137     -3.219153      6.562319
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.433235681264
  N      -2.598872     -3.595055      2.476253
  C      -1.904118     -4.656106      1.744334
  C      -2.125900     -5.979501      2.427391
  N      -3.529362     -6.083169      2.884853
  C      -4.476265     -6.229062      1.760064
  C      -5.873890     -6.044203      2.307353
  N      -5.839000     -5.004848      3.343747
  Mo     -4.169939     -4.115755      3.961857
  N      -3.470490     -5.342394      5.439122
  C      -3.051462     -6.723977      5.172575
  C      -3.663961     -7.179969      3.870238
  H      -3.360230     -7.411222      5.971962
  H      -1.948695     -6.768152      5.147358
  H      -4.729941     -7.384461      4.020316
  H      -3.185088     -8.099381      3.494374
  H      -6.566435     -5.772157      1.494631
  H      -6.274683     -6.976941      2.744940
  H      -4.250473     -5.442392      1.028628
  H      -4.359385     -7.208448      1.266256
  H      -0.818768     -4.496592      1.683266
  H      -2.268553     -4.675250      0.701168
  H      -1.483246     -6.043783      3.314295
  H      -1.878803     -6.825929      1.764084
  C      -2.137036     -2.328199      2.270899
  C      -0.788634     -2.037316      1.933046
  C      -0.330961     -0.731945      1.807348
  C       1.115070     -0.538994      1.534221
  O       1.926734     -1.435210      1.370647
  C       1.631030      0.901935      1.429665
  O       1.794839      1.540843      0.441123
  F       1.976338      1.375141      2.668100
  C      -1.194054      0.380160      1.942369
  C      -2.528291      0.133746      2.180212
  C      -3.013435     -1.183762      2.346775
  C      -4.424942     -1.380485      2.350519
  O      -5.004248     -2.459923      2.609538
  C      -7.129637     -4.720608      3.867632
  C      -7.460033     -5.162762      5.153181
  C      -8.739436     -4.930813      5.679397
  C      -9.128459     -5.380391      7.039122
  O     -10.274091     -5.596923      7.385741
  C      -8.016487     -5.440485      8.112951
  O      -7.020740     -4.772066      8.141441
  F      -8.339053     -6.261377      9.122351
  C      -9.711847     -4.270738      4.907093
  C      -9.379313     -3.806562      3.645406
  C      -8.096886     -4.015386      3.112364
  C      -7.779938     -3.442330      1.774402
  O      -8.591977     -2.823509      1.106985
  C      -3.431661     -4.954517      6.772799
  C      -3.867621     -5.816687      7.799281
  C      -3.912921     -5.402353      9.130046
  C      -4.443214     -6.277190     10.209147
  O      -4.438223     -5.967463     11.386630
  C      -5.092512     -7.626413      9.822168
  O      -5.762608     -7.864963      8.861280
  F      -4.883672     -8.548966     10.784176
  C      -3.437165     -4.126219      9.501368
  C      -2.937044     -3.293130      8.522486
  C      -2.944412     -3.668581      7.160151
  C      -2.303519     -2.772263      6.220693
  O      -2.405924     -2.804213      4.985125
  H      -0.045672     -2.825399      1.826216
  H      -0.824749      1.400026      1.829032
  H      -3.242869      0.958399      2.229894
  H      -5.052049     -0.526034      2.030751
  H      -6.704947     -5.698854      5.729765
  H     -10.705533     -4.111914      5.326488
  H     -10.099078     -3.253620      3.039583
  H      -6.739450     -3.590004      1.417270
  H      -4.261536     -6.795288      7.539614
  H      -3.463123     -3.830388     10.549392
  H      -2.529230     -2.315428      8.789003
  H      -1.636535     -2.008301      6.670332
  N      -5.072524     -3.153633      5.145784
  N      -5.887955     -2.623786      5.997839
  H      -5.620148     -1.721908      6.397612
  H      -6.428671     -3.256540      6.601765
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.433790445846
  N      -2.603475     -3.590512      2.474664
  C      -1.899855     -4.653199      1.753283
  C      -2.119446     -5.974487      2.441753
  N      -3.524709     -6.082516      2.893221
  C      -4.467030     -6.225888      1.763577
  C      -5.867174     -6.041577      2.305028
  N      -5.835425     -5.004704      3.343607
  Mo     -4.164883     -4.121908      3.965189
  N      -3.472492     -5.348421      5.443117
  C      -3.055870     -6.731652      5.179417
  C      -3.662620     -7.183906      3.873107
  H      -3.371267     -7.417875      5.977010
  H      -1.953096     -6.779546      5.160123
  H      -4.729390     -7.388461      4.017668
  H      -3.182316     -8.101255      3.494391
  H      -6.554811     -5.767004      1.488924
  H      -6.271022     -6.975379      2.737554
  H      -4.238415     -5.437461      1.035076
  H      -4.347129     -7.204178      1.268547
  H      -0.814844     -4.489799      1.697841
  H      -2.257576     -4.680269      0.708024
  H      -1.480425     -6.033948      3.331582
  H      -1.866428     -6.821772      1.781705
  C      -2.144796     -2.322683      2.267202
  C      -0.798033     -2.031071      1.923405
  C      -0.340404     -0.725684      1.796106
  C       1.104168     -0.533823      1.516448
  O       1.912637     -1.430386      1.339317
  C       1.619791      0.906578      1.405629
  O       1.747380      1.554595      0.417542
  F       2.013151      1.367214      2.634147
  C      -1.203007      0.386072      1.935948
  C      -2.535952      0.139201      2.179227
  C      -3.021096     -1.178200      2.347231
  C      -4.432536     -1.374169      2.360022
  O      -5.007801     -2.454149      2.623033
  C      -7.126680     -4.719225      3.864178
  C      -7.460276     -5.160640      5.148903
  C      -8.739404     -4.925132      5.673968
  C      -9.129621     -5.374082      7.033320
  O     -10.276575     -5.581972      7.381541
  C      -8.018696     -5.438302      8.106503
  O      -7.026357     -4.764064      8.140172
  F      -8.335967     -6.267316      9.109892
  C      -9.709344     -4.262867      4.900567
  C      -9.373810     -3.799976      3.639213
  C      -8.091269     -4.011766      3.107732
  C      -7.770713     -3.439358      1.770616
  O      -8.578786     -2.815494      1.102970
  C      -3.432869     -4.960217      6.777634
  C      -3.880461     -5.818103      7.802327
  C      -3.924554     -5.403738      9.133203
  C      -4.469774     -6.271975     10.210180
  O      -4.479138     -5.956532     11.386184
  C      -5.103254     -7.627756      9.824074
  O      -5.768271     -7.875652      8.861967
  F      -4.884623     -8.547875     10.786954
  C      -3.435997     -4.132955      9.505470
  C      -2.924179     -3.304990      8.528367
  C      -2.932425     -3.679966      7.165891
  C      -2.282448     -2.788467      6.227299
  O      -2.385163     -2.818028      4.992172
  H      -0.055141     -2.818369      1.811782
  H      -0.834020      1.405898      1.821116
  H      -3.250658      0.963537      2.232267
  H      -5.062437     -0.519486      2.046145
  H      -6.707588     -5.698985      5.726793
  H     -10.703278     -4.101706      5.318419
  H     -10.091603     -3.245430      3.032508
  H      -6.730947     -3.592869      1.413877
  H      -4.284324     -6.792153      7.540681
  H      -3.462055     -3.837131     10.553532
  H      -2.506584     -2.331707      8.795768
  H      -1.608866     -2.031384      6.679077
  N      -5.063000     -3.157250      5.153118
  N      -5.875803     -2.652845      6.020374
  H      -5.660312     -1.720300      6.377422
  H      -6.384151     -3.293483      6.643438
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668056-ltFk/orca E -6666.434293444026
  N      -2.609940     -3.587606      2.469490
  C      -1.893536     -4.651415      1.762344
  C      -2.109713     -5.970708      2.456938
  N      -3.516969     -6.085998      2.900737
  C      -4.454354     -6.228615      1.765992
  C      -5.857501     -6.046790      2.301660
  N      -5.830724     -5.010580      3.341265
  Mo     -4.160701     -4.132662      3.968072
  N      -3.474807     -5.359891      5.446768
  C      -3.057555     -6.743738      5.185640
  C      -3.656526     -7.192662      3.874758
  H      -3.379306     -7.429408      5.981294
  H      -1.954701     -6.793001      5.173325
  H      -4.723781     -7.399165      4.013079
  H      -3.172777     -8.106682      3.492755
  H      -6.541137     -5.772406      1.482210
  H      -6.262421     -6.981616      2.730958
  H      -4.223866     -5.438140      1.040429
  H      -4.329821     -7.205774      1.270013
  H      -0.808868     -4.483634      1.714912
  H      -2.241442     -4.688500      0.714110
  H      -1.475707     -6.023053      3.350829
  H      -1.847828     -6.819063      1.801616
  C      -2.156747     -2.318011      2.260334
  C      -0.811871     -2.022099      1.910887
  C      -0.357391     -0.715960      1.780152
  C       1.085152     -0.521682      1.493644
  O       1.895666     -1.416799      1.317543
  C       1.600448      0.919222      1.390015
  O       1.695038      1.583508      0.408894
  F       2.041020      1.356532      2.610508
  C      -1.222143      0.393497      1.923903
  C      -2.552966      0.143380      2.173517
  C      -3.035149     -1.175007      2.344298
  C      -4.446133     -1.372150      2.368970
  O      -5.015091     -2.453474      2.638590
  C      -7.122013     -4.720363      3.858573
  C      -7.459053     -5.156660      5.144443
  C      -8.736321     -4.910833      5.669642
  C      -9.128415     -5.350765      7.031584
  O     -10.276276     -5.548756      7.382736
  C      -8.017618     -5.418958      8.104976
  O      -7.026319     -4.743151      8.140786
  F      -8.332919     -6.251364      9.105296
  C      -9.702130     -4.244987      4.893920
  C      -9.362892     -3.786705      3.631801
  C      -8.081161     -4.006362      3.101448
  C      -7.753586     -3.431011      1.767433
  O      -8.555589     -2.799317      1.099872
  C      -3.434188     -4.971774      6.781912
  C      -3.891542     -5.826078      7.804787
  C      -3.932773     -5.412174      9.136112
  C      -4.488326     -6.274929     10.212276
  O      -4.522389     -5.947506     11.384533
  C      -5.118518     -7.632018      9.827020
  O      -5.782499     -7.882072      8.864888
  F      -4.904864     -8.548929     10.794360
  C      -3.432839     -4.146126      9.508732
  C      -2.910903     -3.322693      8.533112
  C      -2.920602     -3.697175      7.170445
  C      -2.261810     -2.810646      6.232428
  O      -2.364969     -2.837746      4.997539
  H      -0.067263     -2.806996      1.795012
  H      -0.856285      1.414167      1.806207
  H      -3.269541      0.965901      2.229766
  H      -5.081772     -0.519144      2.062178
  H      -6.709921     -5.698727      5.723724
  H     -10.695022     -4.075582      5.311000
  H     -10.076594     -3.227383      3.024591
  H      -6.714255     -3.591272      1.412095
  H      -4.304062     -6.796100      7.541225
  H      -3.457725     -3.850574     10.556994
  H      -2.483935     -2.353740      8.801420
  H      -1.580677     -2.061105      6.685768
  N      -5.056771     -3.167948      5.158488
  N      -5.862491     -2.679567      6.040472
  H      -5.701240     -1.721788      6.356819
  H      -6.345400     -3.323229      6.680416
