78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6650.546399709550
  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      -5.742327     -3.009463      7.331750
  H      -7.089651     -3.651417      6.425542
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.397883568224
  N      -2.788441     -3.594102      2.423924
  C      -2.181166     -4.520073      1.475946
  C      -2.102205     -5.872221      2.147965
  N      -3.380631     -6.065253      2.835303
  C      -4.422499     -6.428977      1.852855
  C      -5.768108     -6.196210      2.517926
  N      -5.626464     -5.001100      3.346632
  Mo     -4.040834     -4.054180      3.879347
  N      -3.375581     -5.268361      5.276695
  C      -2.716656     -6.559547      5.100343
  C      -3.252858     -7.156807      3.817011
  H      -2.889214     -7.229480      5.947300
  H      -1.630677     -6.385238      5.047570
  H      -4.235541     -7.593965      4.009820
  H      -2.591227     -7.939798      3.432284
  H      -6.555606     -6.053458      1.767988
  H      -6.081234     -7.042183      3.146788
  H      -4.340799     -5.787239      0.972233
  H      -4.304894     -7.472774      1.540757
  H      -1.187112     -4.204800      1.151493
  H      -2.804205     -4.545938      0.567989
  H      -1.294863     -5.867505      2.888790
  H      -1.916787     -6.672388      1.421272
  C      -2.262544     -2.327362      2.305411
  C      -0.900221     -2.093625      2.072115
  C      -0.394093     -0.817436      1.854682
  C       1.049032     -0.676456      1.686411
  O       1.844411     -1.598124      1.659466
  C       1.573034      0.748227      1.538873
  O       2.093750      1.270070      0.619131
  F       1.421305      1.436231      2.715425
  C      -1.267241      0.289760      1.788276
  C      -2.589941      0.105813      2.049468
  C      -3.110738     -1.171258      2.380326
  C      -4.436868     -1.301120      2.793281
  O      -4.882104     -2.377255      3.326775
  C      -6.913909     -4.725010      3.885647
  C      -7.185251     -5.252959      5.130633
  C      -8.435568     -5.056400      5.725189
  C      -8.701868     -5.471395      7.124205
  O      -9.691350     -6.075360      7.487208
  C      -7.708010     -4.931927      8.112770
  O      -6.778558     -4.167392      7.931963
  F      -8.125869     -5.118495      9.394263
  C      -9.446240     -4.394447      5.022648
  C      -9.178168     -3.870304      3.776351
  C      -7.912531     -4.006828      3.195318
  C      -7.638199     -3.377063      1.892915
  O      -8.439252     -2.742697      1.252067
  C      -3.435223     -4.919818      6.633311
  C      -4.020957     -5.758127      7.561642
  C      -4.073238     -5.404116      8.910898
  C      -4.825827     -6.198585      9.895233
  O      -4.540907     -6.233387     11.091616
  C      -6.022826     -6.903506      9.383642
  O      -6.562306     -6.804491      8.298143
  F      -6.628073     -7.660527     10.335864
  C      -3.374357     -4.260894      9.350464
  C      -2.767837     -3.427001      8.447934
  C      -2.838914     -3.692304      7.061224
  C      -2.351655     -2.781199      6.079136
  O      -2.666389     -2.847900      4.884447
  H      -0.169909     -2.890109      2.117387
  H      -0.885624      1.271603      1.555785
  H      -3.268951      0.944097      2.052740
  H      -5.135654     -0.466888      2.694731
  H      -6.430632     -5.828041      5.651764
  H     -10.419728     -4.283464      5.475249
  H      -9.937532     -3.336846      3.223908
  H      -6.598338     -3.511452      1.530318
  H      -4.486578     -6.674880      7.234949
  H      -3.363535     -4.047638     10.408257
  H      -2.270892     -2.529313      8.784132
  H      -1.682499     -1.971196      6.385858
  N      -5.370706     -3.628869      5.535789
  N      -6.149112     -3.375818      6.490121
  H      -5.719961     -2.895609      7.419439
  H      -7.144860     -3.591647      6.444252
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.451767239626
  N      -2.774851     -3.588465      2.413882
  C      -2.171477     -4.527400      1.469657
  C      -2.096475     -5.876785      2.146364
  N      -3.377980     -6.070108      2.835827
  C      -4.421030     -6.435246      1.851097
  C      -5.766132     -6.205042      2.510606
  N      -5.636447     -5.005801      3.340728
  Mo     -4.037772     -4.047235      3.879916
  N      -3.370834     -5.268876      5.289088
  C      -2.715433     -6.564494      5.104573
  C      -3.252165     -7.161812      3.823372
  H      -2.890218     -7.236300      5.951466
  H      -1.626468     -6.394736      5.049752
  H      -4.237668     -7.596809      4.015833
  H      -2.590912     -7.948689      3.437850
  H      -6.552994     -6.066932      1.756511
  H      -6.076690     -7.055164      3.139553
  H      -4.336427     -5.793708      0.968814
  H      -4.300030     -7.481460      1.540353
  H      -1.175939     -4.215287      1.144133
  H      -2.794536     -4.557754      0.560656
  H      -1.288838     -5.871084      2.888356
  H      -1.912444     -6.681726      1.421079
  C      -2.247152     -2.310871      2.292603
  C      -0.885020     -2.080489      2.055422
  C      -0.373837     -0.802011      1.835114
  C       1.071085     -0.667444      1.661210
  O       1.871391     -1.595954      1.630961
  C       1.608431      0.755044      1.508629
  O       2.133796      1.268433      0.578210
  F       1.468705      1.447922      2.689312
  C      -1.249998      0.311112      1.771701
  C      -2.576381      0.129774      2.037726
  C      -3.099826     -1.150312      2.371387
  C      -4.424746     -1.277557      2.790314
  O      -4.876781     -2.360903      3.329149
  C      -6.931003     -4.735691      3.884731
  C      -7.201153     -5.273336      5.139263
  C      -8.446611     -5.079176      5.749685
  C      -8.702548     -5.495612      7.160338
  O      -9.696632     -6.106830      7.522959
  C      -7.711825     -4.956319      8.167248
  O      -6.779230     -4.170473      7.996535
  F      -8.139204     -5.148994      9.445465
  C      -9.466168     -4.415071      5.045351
  C      -9.203575     -3.889219      3.794129
  C      -7.934773     -4.019493      3.201454
  C      -7.664369     -3.385774      1.899138
  O      -8.475502     -2.747016      1.257009
  C      -3.431666     -4.915390      6.646491
  C      -4.022466     -5.759402      7.568801
  C      -4.090868     -5.411783      8.920776
  C      -4.853489     -6.220177      9.890685
  O      -4.585169     -6.257977     11.096433
  C      -6.038255     -6.941636      9.351673
  O      -6.557946     -6.850512      8.251357
  F      -6.646207     -7.713781     10.292736
  C      -3.400688     -4.264228      9.371165
  C      -2.785725     -3.423509      8.470591
  C      -2.842753     -3.687299      7.080897
  C      -2.349554     -2.770518      6.103027
  O      -2.657320     -2.833684      4.889970
  H      -0.155806     -2.883388      2.098115
  H      -0.866954      1.297458      1.537051
  H      -3.257214      0.973620      2.043158
  H      -5.123303     -0.440227      2.695951
  H      -6.438889     -5.848668      5.655045
  H     -10.441830     -4.303433      5.504260
  H      -9.970165     -3.353990      3.244209
  H      -6.622416     -3.517968      1.531969
  H      -4.484001     -6.679031      7.231952
  H      -3.400782     -4.051344     10.433871
  H      -2.292985     -2.519694      8.813557
  H      -1.684037     -1.956191      6.420539
  N      -5.355188     -3.575035      5.524260
  N      -6.121247     -3.295837      6.456546
  H      -5.709486     -2.815201      7.351745
  H      -7.124518     -3.496337      6.395940
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.485179460296
  N      -2.762989     -3.577179      2.403073
  C      -2.162943     -4.526638      1.462032
  C      -2.092304     -5.875062      2.138600
  N      -3.378267     -6.074552      2.826291
  C      -4.419723     -6.436922      1.834619
  C      -5.767241     -6.214363      2.482958
  N      -5.657900     -5.014848      3.319804
  Mo     -4.042674     -4.042121      3.879426
  N      -3.373378     -5.279866      5.305212
  C      -2.722535     -6.578046      5.100907
  C      -3.256684     -7.169124      3.817859
  H      -2.899978     -7.256746      5.943786
  H      -1.630724     -6.413108      5.045053
  H      -4.245741     -7.602586      4.004491
  H      -2.595048     -7.957795      3.428869
  H      -6.549715     -6.079375      1.720809
  H      -6.076895     -7.072470      3.106049
  H      -4.327551     -5.790860      0.954651
  H      -4.291885     -7.483783      1.520361
  H      -1.165165     -4.214884      1.139059
  H      -2.783722     -4.559478      0.550271
  H      -1.286875     -5.870735      2.884514
  H      -1.906992     -6.682319      1.412557
  C      -2.235068     -2.290005      2.283598
  C      -0.874702     -2.065514      2.040660
  C      -0.356742     -0.784907      1.821375
  C       1.086302     -0.657503      1.637296
  O       1.891672     -1.591201      1.597070
  C       1.640999      0.760093      1.481508
  O       2.168890      1.262719      0.540801
  F       1.521848      1.456081      2.667686
  C      -1.234705      0.334453      1.769233
  C      -2.563582      0.156719      2.042421
  C      -3.092110     -1.126506      2.374287
  C      -4.414065     -1.247845      2.801246
  O      -4.880897     -2.338464      3.339849
  C      -6.957117     -4.750376      3.865783
  C      -7.231047     -5.292683      5.126776
  C      -8.471982     -5.093916      5.743969
  C      -8.723151     -5.507107      7.160260
  O      -9.723376     -6.120293      7.516300
  C      -7.736897     -4.975159      8.186015
  O      -6.804241     -4.180848      8.033407
  F      -8.176986     -5.184362      9.455680
  C      -9.496306     -4.427279      5.034448
  C      -9.233306     -3.904259      3.780532
  C      -7.959880     -4.034163      3.183887
  C      -7.683091     -3.400899      1.883066
  O      -8.497862     -2.757447      1.235517
  C      -3.430793     -4.925192      6.668315
  C      -4.019052     -5.771256      7.596155
  C      -4.082561     -5.425570      8.954819
  C      -4.831467     -6.235766      9.939812
  O      -4.539482     -6.262797     11.144890
  C      -6.028552     -6.974535      9.433851
  O      -6.580469     -6.897599      8.345607
  F      -6.601620     -7.742361     10.401642
  C      -3.393338     -4.273987      9.401124
  C      -2.785268     -3.430002      8.492780
  C      -2.844644     -3.695730      7.102508
  C      -2.352751     -2.770905      6.130938
  O      -2.651184     -2.822848      4.904018
  H      -0.149338     -2.877100      2.074179
  H      -0.850209      1.325697      1.536261
  H      -3.244092      1.006963      2.055335
  H      -5.109142     -0.404854      2.718253
  H      -6.463278     -5.866856      5.642318
  H     -10.474802     -4.311045      5.496165
  H     -10.002059     -3.365710      3.228618
  H      -6.638961     -3.534806      1.516887
  H      -4.480211     -6.694252      7.257897
  H      -3.387526     -4.057762     10.467333
  H      -2.292160     -2.519853      8.833552
  H      -1.691551     -1.953712      6.459178
  N      -5.347023     -3.527005      5.506769
  N      -6.104653     -3.221931      6.412970
  H      -5.719460     -2.750226      7.280151
  H      -7.117642     -3.407805      6.341031
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.505097861012
  N      -2.745797     -3.569362      2.394947
  C      -2.153252     -4.526776      1.455441
  C      -2.079900     -5.874334      2.131390
  N      -3.365338     -6.084517      2.822342
  C      -4.409806     -6.444420      1.830699
  C      -5.756815     -6.232123      2.478750
  N      -5.664019     -5.034220      3.319717
  Mo     -4.032738     -4.045608      3.887324
  N      -3.357646     -5.298274      5.323383
  C      -2.710908     -6.595769      5.101564
  C      -3.243754     -7.180099      3.817152
  H      -2.890755     -7.281748      5.939736
  H      -1.617317     -6.434942      5.045856
  H      -4.235767     -7.610895      3.999031
  H      -2.583912     -7.970011      3.423627
  H      -6.540607     -6.102145      1.715155
  H      -6.059135     -7.098052      3.097393
  H      -4.315826     -5.793277      0.953786
  H      -4.275338     -7.490243      1.511166
  H      -1.156091     -4.213398      1.129847
  H      -2.776061     -4.562996      0.544567
  H      -1.273966     -5.869906      2.877472
  H      -1.894471     -6.682345      1.404248
  C      -2.223863     -2.275671      2.274203
  C      -0.868331     -2.052251      2.016354
  C      -0.350263     -0.769100      1.795213
  C       1.086393     -0.641943      1.589971
  O       1.897473     -1.574395      1.533741
  C       1.650647      0.771324      1.425736
  O       2.170563      1.263561      0.474062
  F       1.560154      1.470440      2.615303
  C      -1.232056      0.350994      1.762059
  C      -2.558577      0.172210      2.050998
  C      -3.086074     -1.114316      2.383181
  C      -4.400781     -1.232653      2.825764
  O      -4.876769     -2.326910      3.363604
  C      -6.956687     -4.773237      3.884421
  C      -7.225621     -5.310656      5.155760
  C      -8.458885     -5.098813      5.784593
  C      -8.713076     -5.497441      7.207157
  O      -9.723592     -6.099275      7.556169
  C      -7.738545     -4.966044      8.250423
  O      -6.810987     -4.174640      8.103354
  F      -8.207431     -5.164746      9.510444
  C      -9.487127     -4.431825      5.073922
  C      -9.231303     -3.918767      3.815329
  C      -7.961078     -4.055910      3.208664
  C      -7.686353     -3.429506      1.905105
  O      -8.504707     -2.784096      1.258889
  C      -3.422993     -4.938364      6.681290
  C      -4.025499     -5.781800      7.600079
  C      -4.121819     -5.430394      8.954606
  C      -4.901462     -6.242308      9.909734
  O      -4.662863     -6.266302     11.127834
  C      -6.067422     -6.994358      9.340541
  O      -6.550712     -6.928301      8.220810
  F      -6.675323     -7.775695     10.275667
  C      -3.446954     -4.273880      9.413372
  C      -2.820651     -3.432583      8.511043
  C      -2.851256     -3.705186      7.119845
  C      -2.349128     -2.775127      6.159299
  O      -2.629099     -2.814559      4.922591
  H      -0.145287     -2.868324      2.034383
  H      -0.851660      1.346408      1.529661
  H      -3.239457      1.024762      2.076527
  H      -5.093983     -0.386305      2.760798
  H      -6.451014     -5.881933      5.668254
  H     -10.462966     -4.305952      5.543210
  H     -10.002255     -3.377578      3.265120
  H      -6.644863     -3.568897      1.532399
  H      -4.483686     -6.705787      7.253115
  H      -3.467717     -4.048865     10.479398
  H      -2.339574     -2.515192      8.856770
  H      -1.701128     -1.952263      6.503450
  N      -5.309523     -3.493927      5.501598
  N      -6.064256     -3.156776      6.393968
  H      -5.702761     -2.688860      7.243782
  H      -7.086207     -3.324861      6.319123
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.386902315879
  N      -2.738283     -3.561916      2.388926
  C      -2.147801     -4.526989      1.455749
  C      -2.080246     -5.874787      2.129972
  N      -3.370275     -6.094316      2.812685
  C      -4.410043     -6.446656      1.812994
  C      -5.761088     -6.240095      2.449668
  N      -5.685700     -5.047131      3.295071
  Mo     -4.044475     -4.050120      3.884868
  N      -3.370410     -5.315204      5.335863
  C      -2.728692     -6.610676      5.097803
  C      -3.256871     -7.190071      3.810604
  H      -2.911779     -7.302589      5.931816
  H      -1.633749     -6.454661      5.043650
  H      -4.252542     -7.617176      3.982730
  H      -2.597885     -7.981485      3.416753
  H      -6.538358     -6.110932      1.678024
  H      -6.066061     -7.112176      3.059862
  H      -4.304905     -5.789122      0.941686
  H      -4.270387     -7.490452      1.486885
  H      -1.148059     -4.215192      1.135615
  H      -2.765197     -4.563615      0.541026
  H      -1.280428     -5.872699      2.882893
  H      -1.889719     -6.682349      1.402666
  C      -2.221143     -2.264098      2.272041
  C      -0.867817     -2.040387      2.011666
  C      -0.348417     -0.755089      1.794484
  C       1.083750     -0.626442      1.580717
  O       1.898858     -1.556220      1.515406
  C       1.656825      0.783096      1.413886
  O       2.175991      1.266726      0.457920
  F       1.583751      1.483801      2.605138
  C      -1.232021      0.364300      1.773840
  C      -2.557932      0.183704      2.066094
  C      -3.086724     -1.105483      2.391781
  C      -4.398874     -1.222001      2.837230
  O      -4.885637     -2.316634      3.367862
  C      -6.974032     -4.784256      3.861224
  C      -7.261554     -5.322208      5.130722
  C      -8.494998     -5.092794      5.749058
  C      -8.772525     -5.492499      7.165414
  O      -9.795568     -6.085910      7.490159
  C      -7.810107     -4.983355      8.233531
  O      -6.880944     -4.202360      8.113111
  F      -8.295716     -5.220222      9.479852
  C      -9.510215     -4.412438      5.030195
  C      -9.238236     -3.901326      3.775364
  C      -7.964173     -4.052815      3.179593
  C      -7.667088     -3.425169      1.881706
  O      -8.472087     -2.767798      1.230265
  C      -3.427654     -4.954208      6.694393
  C      -4.015016     -5.797517      7.629899
  C      -4.080490     -5.446565      8.990934
  C      -4.812308     -6.257993      9.987277
  O      -4.508123     -6.268300     11.190807
  C      -6.010851     -7.025292      9.504488
  O      -6.581270     -6.963515      8.429098
  F      -6.545864     -7.794966     10.491784
  C      -3.401835     -4.285477      9.431741
  C      -2.802847     -3.442406      8.514895
  C      -2.853479     -3.719041      7.125876
  C      -2.357570     -2.784008      6.171175
  O      -2.625621     -2.813345      4.930587
  H      -0.147442     -2.859484      2.019838
  H      -0.853636      1.362941      1.547110
  H      -3.238720      1.037356      2.098990
  H      -5.089404     -0.372471      2.785963
  H      -6.495294     -5.900768      5.648603
  H     -10.488420     -4.274515      5.493027
  H      -9.997234     -3.347588      3.219173
  H      -6.623678     -3.574535      1.518001
  H      -4.472060     -6.725749      7.292725
  H      -3.397219     -4.058035     10.498186
  H      -2.317759     -2.521782      8.849181
  H      -1.711798     -1.961201      6.522434
  N      -5.301561     -3.470025      5.465993
  N      -6.067231     -3.104987      6.343515
  H      -5.740081     -2.646006      7.191804
  H      -7.093560     -3.254563      6.253718
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.523892623981
  N      -2.730044     -3.553935      2.383008
  C      -2.142524     -4.526603      1.455524
  C      -2.081457     -5.875066      2.127612
  N      -3.376176     -6.103649      2.801990
  C      -4.410908     -6.447526      1.793752
  C      -5.765648     -6.246447      2.418765
  N      -5.707462     -5.058972      3.268757
  Mo     -4.056166     -4.054174      3.882102
  N      -3.385507     -5.332514      5.348151
  C      -2.749575     -6.626229      5.093653
  C      -3.272322     -7.199916      3.802962
  H      -2.937016     -7.324277      5.923035
  H      -1.653136     -6.475835      5.041853
  H      -4.272002     -7.622594      3.964404
  H      -2.614491     -7.993193      3.408955
  H      -6.536311     -6.117633      1.639172
  H      -6.073270     -7.124850      3.020107
  H      -4.294001     -5.783312      0.928563
  H      -4.266335     -7.489152      1.460675
  H      -1.140104     -4.216768      1.140888
  H      -2.754642     -4.562962      0.537059
  H      -1.287761     -5.876046      2.887263
  H      -1.886317     -6.682071      1.399901
  C      -2.217188     -2.251985      2.270125
  C      -0.866000     -2.028575      2.007258
  C      -0.344503     -0.741273      1.794692
  C       1.083195     -0.611698      1.572740
  O       1.901889     -1.539103      1.497846
  C       1.665963      0.793826      1.404346
  O       2.184781      1.269090      0.444493
  F       1.610687      1.495138      2.597666
  C      -1.229283      0.377818      1.787136
  C      -2.554717      0.195923      2.082466
  C      -3.085507     -1.095804      2.400996
  C      -4.394966     -1.210121      2.849424
  O      -4.892910     -2.305032      3.372367
  C      -6.991126     -4.796355      3.837533
  C      -7.293980     -5.336849      5.104853
  C      -8.526270     -5.093430      5.715415
  C      -8.822518     -5.496012      7.125638
  O      -9.855260     -6.083733      7.427909
  C      -7.873224     -5.004732      8.216284
  O      -6.946416     -4.230908      8.119277
  F      -8.372716     -5.279761      9.448486
  C      -9.531088     -4.400952      4.991199
  C      -9.246273     -3.889457      3.740384
  C      -7.969258     -4.051808      3.152879
  C      -7.653241     -3.420634      1.861345
  O      -8.447119     -2.751885      1.207235
  C      -3.435878     -4.969624      6.707220
  C      -4.010407     -5.810858      7.659349
  C      -4.044785     -5.459524      9.026159
  C      -4.729264     -6.267441     10.061858
  O      -4.360355     -6.264991     11.247151
  C      -5.957576     -7.044585      9.667888
  O      -6.612011     -6.982922      8.644207
  F      -6.418537     -7.800048     10.701855
  C      -3.360282     -4.295521      9.449033
  C      -2.787030     -3.452354      8.518336
  C      -2.857614     -3.733353      7.131898
  C      -2.365710     -2.794348      6.183699
  O      -2.621206     -2.813082      4.939263
  H      -0.148814     -2.851036      2.005254
  H      -0.852338      1.379618      1.566756
  H      -3.234958      1.051002      2.123208
  H      -5.082423     -0.357291      2.812470
  H      -6.533943     -5.921731      5.625842
  H     -10.510902     -4.253466      5.449664
  H      -9.995250     -3.323912      3.180569
  H      -6.608338     -3.577335      1.504661
  H      -4.467733     -6.742532      7.332001
  H      -3.330342     -4.065188     10.515221
  H      -2.296520     -2.529299      8.840959
  H      -1.721367     -1.972478      6.542592
  N      -5.293267     -3.446298      5.428461
  N      -6.070483     -3.052151      6.288177
  H      -5.780753     -2.596198      7.130606
  H      -7.099299     -3.193355      6.184776
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.531475280550
  N      -2.721703     -3.552694      2.381833
  C      -2.137060     -4.526833      1.454441
  C      -2.075838     -5.875187      2.125773
  N      -3.371260     -6.109952      2.797381
  C      -4.408440     -6.443237      1.788620
  C      -5.762461     -6.248235      2.417061
  N      -5.708132     -5.065520      3.271012
  Mo     -4.049820     -4.059960      3.886834
  N      -3.371128     -5.344481      5.352078
  C      -2.740809     -6.637743      5.088660
  C      -3.270509     -7.206406      3.798242
  H      -2.927498     -7.339083      5.915857
  H      -1.643801     -6.492524      5.033398
  H      -4.273067     -7.622250      3.959434
  H      -2.619340     -8.003729      3.401260
  H      -6.534383     -6.119495      1.638262
  H      -6.067477     -7.130788      3.013853
  H      -4.290452     -5.769537      0.930952
  H      -4.264050     -7.480995      1.443216
  H      -1.134416     -4.218548      1.138442
  H      -2.749874     -4.562781      0.536282
  H      -1.284996     -5.875712      2.888427
  H      -1.876098     -6.681430      1.398213
  C      -2.212556     -2.249495      2.265318
  C      -0.863589     -2.024632      1.993093
  C      -0.343275     -0.736260      1.780831
  C       1.080439     -0.604809      1.540205
  O       1.899940     -1.530389      1.455715
  C       1.662941      0.799783      1.362871
  O       2.175791      1.269307      0.397340
  F       1.626756      1.502445      2.556252
  C      -1.226794      0.382325      1.792481
  C      -2.549848      0.198339      2.097779
  C      -3.079373     -1.095116      2.409324
  C      -4.387524     -1.209791      2.863255
  O      -4.889005     -2.305075      3.377921
  C      -6.985103     -4.807227      3.850807
  C      -7.282384     -5.345001      5.119412
  C      -8.512311     -5.098247      5.732350
  C      -8.811201     -5.505334      7.138348
  O      -9.850518     -6.083162      7.435956
  C      -7.870655     -5.006205      8.233404
  O      -6.946439     -4.234097      8.140003
  F      -8.374368     -5.293085      9.461417
  C      -9.518893     -4.404258      5.013022
  C      -9.237736     -3.890598      3.763017
  C      -7.963811     -4.056520      3.171781
  C      -7.649483     -3.420080      1.882041
  O      -8.443869     -2.747056      1.233603
  C      -3.428486     -4.983190      6.709725
  C      -4.018244     -5.817813      7.659723
  C      -4.082716     -5.451809      9.022225
  C      -4.790521     -6.242755     10.055374
  O      -4.465818     -6.196556     11.252352
  C      -5.987235     -7.062734      9.645457
  O      -6.585487     -7.079266      8.588264
  F      -6.438465     -7.830093     10.674951
  C      -3.414012     -4.278419      9.445857
  C      -2.827329     -3.442104      8.518331
  C      -2.869130     -3.736670      7.133427
  C      -2.366793     -2.798517      6.189588
  O      -2.600388     -2.819737      4.941701
  H      -0.148124     -2.848182      1.976485
  H      -0.851599      1.385998      1.577886
  H      -3.229231      1.053348      2.150369
  H      -5.071157     -0.353105      2.843092
  H      -6.518117     -5.924546      5.640016
  H     -10.495944     -4.254630      5.476494
  H      -9.985854     -3.319582      3.207694
  H      -6.605714     -3.575619      1.522184
  H      -4.473254     -6.750053      7.330889
  H      -3.409609     -4.034306     10.509242
  H      -2.352077     -2.511022      8.840416
  H      -1.730232     -1.974044      6.556721
  N      -5.252403     -3.441600      5.426074
  N      -6.027459     -3.022577      6.281865
  H      -5.730543     -2.600404      7.143288
  H      -7.056194     -3.150991      6.180511
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.538175858675
  N      -2.719730     -3.552457      2.386641
  C      -2.136304     -4.527343      1.458999
  C      -2.072766     -5.875472      2.129931
  N      -3.367564     -6.116205      2.800259
  C      -4.408225     -6.440646      1.793220
  C      -5.760854     -6.251722      2.426926
  N      -5.709400     -5.072988      3.284626
  Mo     -4.045264     -4.065762      3.900361
  N      -3.352257     -5.355327      5.360809
  C      -2.726217     -6.647861      5.088738
  C      -3.267179     -7.212196      3.800712
  H      -2.908577     -7.352239      5.914698
  H      -1.629034     -6.506679      5.026452
  H      -4.272097     -7.620720      3.965864
  H      -2.624199     -8.014291      3.399771
  H      -6.534659     -6.123615      1.649487
  H      -6.062930     -7.137746      3.020153
  H      -4.291503     -5.757978      0.942543
  H      -4.264655     -7.474568      1.435582
  H      -1.133762     -4.220491      1.140914
  H      -2.750024     -4.563660      0.541235
  H      -1.283860     -5.874273      2.894652
  H      -1.867984     -6.681080      1.402680
  C      -2.212318     -2.248656      2.265648
  C      -0.865258     -2.022246      1.984731
  C      -0.346780     -0.732993      1.770098
  C       1.073045     -0.599507      1.509445
  O       1.892927     -1.523553      1.415820
  C       1.653147      0.804615      1.319648
  O       2.148704      1.271737      0.344027
  F       1.621693      1.516926      2.507467
  C      -1.228532      0.384850      1.799183
  C      -2.549219      0.198697      2.115293
  C      -3.076749     -1.096041      2.420410
  C      -4.384861     -1.211860      2.878483
  O      -4.888955     -2.307093      3.385508
  C      -6.984551     -4.811428      3.863186
  C      -7.287348     -5.338547      5.133478
  C      -8.521381     -5.085673      5.736197
  C      -8.837204     -5.493455      7.136344
  O      -9.884469     -6.062524      7.423212
  C      -7.898284     -5.008838      8.238714
  O      -6.964416     -4.250193      8.153665
  F      -8.402792     -5.316208      9.462056
  C      -9.521596     -4.390671      5.010231
  C      -9.232179     -3.881099      3.760839
  C      -7.957085     -4.057147      3.177057
  C      -7.633568     -3.424787      1.887126
  O      -8.422611     -2.751027      1.233176
  C      -3.411379     -4.995276      6.716213
  C      -4.004424     -5.829422      7.663470
  C      -4.088892     -5.456246      9.022062
  C      -4.810381     -6.243196     10.046618
  O      -4.527307     -6.168752     11.252553
  C      -5.973553     -7.098551      9.609793
  O      -6.545603     -7.128279      8.540177
  F      -6.459709     -7.836746     10.644703
  C      -3.439053     -4.272443      9.447430
  C      -2.849645     -3.435689      8.522199
  C      -2.871758     -3.738752      7.138201
  C      -2.365743     -2.798518      6.197225
  O      -2.582836     -2.822547      4.947465
  H      -0.151070     -2.846321      1.955061
  H      -0.855100      1.390006      1.588805
  H      -3.228084      1.053308      2.178586
  H      -5.064262     -0.351176      2.874194
  H      -6.524593     -5.912208      5.662825
  H     -10.499937     -4.235803      5.469071
  H      -9.973683     -3.306316      3.200658
  H      -6.588948     -3.584991      1.532434
  H      -4.455179     -6.763519      7.332776
  H      -3.453736     -4.020187     10.508679
  H      -2.390672     -2.496351      8.843775
  H      -1.739615     -1.968851      6.570939
  N      -5.212167     -3.443081      5.432375
  N      -5.986007     -2.999952      6.284318
  H      -5.680909     -2.619824      7.168995
  H      -7.013690     -3.110612      6.179385
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.545002630207
  N      -2.720247     -3.549001      2.390946
  C      -2.134926     -4.526526      1.466514
  C      -2.072611     -5.874201      2.137579
  N      -3.368517     -6.118871      2.802977
  C      -4.411079     -6.433427      1.796314
  C      -5.762841     -6.249399      2.433807
  N      -5.715079     -5.074387      3.295188
  Mo     -4.046272     -4.065695      3.912885
  N      -3.339101     -5.361010      5.368406
  C      -2.718897     -6.653683      5.088687
  C      -3.271546     -7.213692      3.803379
  H      -2.897814     -7.360437      5.913747
  H      -1.621469     -6.518124      5.019533
  H      -4.279563     -7.612750      3.972564
  H      -2.638202     -8.022368      3.399942
  H      -6.537788     -6.122508      1.656914
  H      -6.062797     -7.138386      3.023676
  H      -4.294210     -5.741758      0.953011
  H      -4.269241     -7.463443      1.426194
  H      -1.130837     -4.223282      1.149713
  H      -2.745806     -4.563398      0.546665
  H      -1.287907     -5.871636      2.906665
  H      -1.861153     -6.679742      1.411696
  C      -2.210898     -2.245961      2.267038
  C      -0.864500     -2.019728      1.982175
  C      -0.346126     -0.730366      1.764481
  C       1.070625     -0.596970      1.486506
  O       1.888751     -1.521141      1.384658
  C       1.649711      0.805588      1.281912
  O       2.149590      1.258781      0.302095
  F       1.652531      1.517105      2.470510
  C      -1.224501      0.387533      1.806390
  C      -2.544014      0.200832      2.130114
  C      -3.071492     -1.094078      2.427925
  C      -4.382328     -1.209615      2.884894
  O      -4.891765     -2.302923      3.383316
  C      -6.988093     -4.811906      3.873977
  C      -7.291916     -5.328240      5.146735
  C      -8.531793     -5.078484      5.739033
  C      -8.860591     -5.490454      7.133049
  O      -9.912377     -6.056088      7.410648
  C      -7.922566     -5.018596      8.240670
  O      -6.982372     -4.270075      8.162296
  F      -8.417091     -5.359010      9.459867
  C      -9.530047     -4.388810      5.007035
  C      -9.236215     -3.881923      3.757616
  C      -7.959716     -4.061282      3.180230
  C      -7.633256     -3.434871      1.887555
  O      -8.421897     -2.766316      1.228240
  C      -3.398701     -5.002229      6.721743
  C      -3.991167     -5.837203      7.668156
  C      -4.090510     -5.458074      9.023503
  C      -4.819407     -6.241454     10.043649
  O      -4.567786     -6.142381     11.254434
  C      -5.963617     -7.117742      9.593307
  O      -6.503775     -7.175985      8.510197
  F      -6.441920     -7.872326     10.620146
  C      -3.458312     -4.264238      9.448419
  C      -2.870548     -3.425927      8.523977
  C      -2.877620     -3.736358      7.141105
  C      -2.369337     -2.793383      6.203065
  O      -2.570163     -2.819316      4.951753
  H      -0.152304     -2.844820      1.943129
  H      -0.851209      1.393315      1.599632
  H      -3.221747      1.055630      2.200806
  H      -5.055823     -0.343820      2.893690
  H      -6.527452     -5.891979      5.684174
  H     -10.510510     -4.235312      5.461500
  H      -9.975116     -3.308794      3.192520
  H      -6.587310     -3.593696      1.536903
  H      -4.436449     -6.773991      7.337019
  H      -3.487718     -4.005170     10.507553
  H      -2.426296     -2.479079      8.843907
  H      -1.754600     -1.958237      6.583820
  N      -5.175198     -3.440604      5.430362
  N      -5.949013     -2.972703      6.278714
  H      -5.638819     -2.633760      7.183068
  H      -6.974938     -3.067977      6.171062
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.551603795707
  N      -2.718650     -3.545380      2.393167
  C      -2.129879     -4.527642      1.475001
  C      -2.073329     -5.874839      2.146524
  N      -3.372067     -6.120246      2.804125
  C      -4.415403     -6.422815      1.796441
  C      -5.766641     -6.240967      2.436293
  N      -5.721664     -5.069890      3.301891
  Mo     -4.048376     -4.061663      3.922933
  N      -3.329488     -5.364213      5.373225
  C      -2.717855     -6.658541      5.087093
  C      -3.282217     -7.213725      3.804529
  H      -2.895334     -7.366741      5.911521
  H      -1.619996     -6.530881      5.011929
  H      -4.294127     -7.601033      3.977454
  H      -2.660010     -8.030670      3.399962
  H      -6.541964     -6.114344      1.659399
  H      -6.066252     -7.132310      3.022728
  H      -4.296229     -5.722475      0.960665
  H      -4.277260     -7.449093      1.413998
  H      -1.122589     -4.230631      1.162398
  H      -2.734886     -4.564582      0.551087
  H      -1.294482     -5.872317      2.921577
  H      -1.855166     -6.680893      1.422718
  C      -2.203413     -2.244854      2.268232
  C      -0.856355     -2.021395      1.983277
  C      -0.335579     -0.732987      1.762931
  C       1.079239     -0.601847      1.472011
  O       1.894960     -1.526928      1.368253
  C       1.660975      0.798550      1.258721
  O       2.128091      1.257354      0.265659
  F       1.630655      1.533072      2.432653
  C      -1.208244      0.386663      1.814082
  C      -2.527826      0.202080      2.142304
  C      -3.058096     -1.091740      2.431941
  C      -4.373754     -1.204417      2.883755
  O      -4.891493     -2.293927      3.372644
  C      -6.991499     -4.809285      3.884683
  C      -7.290617     -5.316503      5.160641
  C      -8.535749     -5.076504      5.746135
  C      -8.870604     -5.494712      7.135283
  O      -9.925935     -6.056674      7.407499
  C      -7.936101     -5.024980      8.245732
  O      -6.995364     -4.279981      8.169995
  F      -8.419884     -5.392426      9.461813
  C      -9.537325     -4.397310      5.010784
  C      -9.244891     -3.891244      3.760509
  C      -7.967686     -4.067149      3.186001
  C      -7.645357     -3.445805      1.889235
  O      -8.439085     -2.787540      1.226279
  C      -3.389541     -5.007268      6.724796
  C      -3.980962     -5.843936      7.670514
  C      -4.097081     -5.458701      9.022361
  C      -4.832180     -6.239187     10.038976
  O      -4.607949     -6.118810     11.252803
  C      -5.950441     -7.146182      9.578417
  O      -6.466237     -7.231051      8.487067
  F      -6.419869     -7.909461     10.603079
  C      -3.482673     -4.255026      9.446756
  C      -2.895025     -3.415641      8.523714
  C      -2.886010     -3.732957      7.142085
  C      -2.373594     -2.787620      6.207757
  O      -2.557374     -2.814392      4.954716
  H      -0.147286     -2.848499      1.938238
  H      -0.832508      1.392134      1.611063
  H      -3.203015      1.058291      2.218101
  H      -5.039690     -0.332361      2.902037
  H      -6.520956     -5.867746      5.703438
  H     -10.519490     -4.250395      5.463401
  H      -9.985621     -3.323510      3.192613
  H      -6.598358     -3.598118      1.539490
  H      -4.418980     -6.783972      7.338973
  H      -3.527166     -3.989555     10.503604
  H      -2.464888     -2.462013      8.842366
  H      -1.769644     -1.948129      6.596516
  N      -5.139067     -3.433352      5.420433
  N      -5.912321     -2.939583      6.265315
  H      -5.598272     -2.638814      7.184621
  H      -6.936617     -3.020097      6.156321
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.558622522518
  N      -2.720987     -3.540044      2.393931
  C      -2.127099     -4.526990      1.483006
  C      -2.075680     -5.873656      2.155362
  N      -3.376904     -6.119915      2.805404
  C      -4.420729     -6.411148      1.796977
  C      -5.771457     -6.231653      2.439165
  N      -5.729575     -5.064798      3.309635
  Mo     -4.053088     -4.055310      3.933258
  N      -3.320378     -5.364370      5.377211
  C      -2.717664     -6.660727      5.085274
  C      -3.293697     -7.211718      3.805871
  H      -2.893243     -7.369819      5.909548
  H      -1.619567     -6.540665      5.003841
  H      -4.309074     -7.587606      3.983362
  H      -2.682506     -8.036891      3.400683
  H      -6.547201     -6.105323      1.662350
  H      -6.070559     -7.125377      3.022153
  H      -4.299708     -5.702451      0.968518
  H      -4.286368     -7.433643      1.402488
  H      -1.116611     -4.235868      1.175069
  H      -2.725604     -4.564849      0.554697
  H      -1.302459     -5.870592      2.936059
  H      -1.850481     -6.680223      1.433789
  C      -2.199753     -2.242434      2.268651
  C      -0.851804     -2.020943      1.984176
  C      -0.329429     -0.733243      1.762240
  C       1.084000     -0.604188      1.459277
  O       1.895780     -1.530856      1.349008
  C       1.667658      0.794334      1.238157
  O       2.141940      1.242574      0.243915
  F       1.669105      1.523819      2.415268
  C      -1.196714      0.387906      1.822042
  C      -2.516486      0.204713      2.154090
  C      -3.048788     -1.088209      2.434920
  C      -4.369936     -1.198581      2.880445
  O      -4.895420     -2.284171      3.358982
  C      -6.997360     -4.807816      3.895294
  C      -7.291595     -5.306349      5.174166
  C      -8.542561     -5.078562      5.752462
  C      -8.881972     -5.502227      7.137421
  O      -9.939822     -6.061921      7.405591
  C      -7.950617     -5.032791      8.249322
  O      -7.010972     -4.288687      8.174749
  F      -8.424664     -5.421697      9.463010
  C      -9.548643     -4.412879      5.012850
  C      -9.258169     -3.907635      3.761540
  C      -7.979461     -4.077035      3.190760
  C      -7.661918     -3.460553      1.889910
  O      -8.461911     -2.815298      1.222256
  C      -3.378740     -5.009121      6.727221
  C      -3.966530     -5.848534      7.672820
  C      -4.098783     -5.457724      9.021010
  C      -4.838490     -6.237107     10.033766
  O      -4.641429     -6.097142     11.249913
  C      -5.924638     -7.179825      9.562820
  O      -6.423681     -7.283170      8.466883
  F      -6.396888     -7.937730     10.590428
  C      -3.501747     -4.244506      9.444574
  C      -2.915060     -3.403695      8.522693
  C      -2.892075     -3.726774      7.142093
  C      -2.378017     -2.778491      6.210907
  O      -2.547629     -2.805503      4.956565
  H      -0.145149     -2.849450      1.933928
  H      -0.818937      1.393148      1.622903
  H      -3.189579      1.061960      2.234901
  H      -5.028875     -0.320760      2.906152
  H      -6.516227     -5.843582      5.722702
  H     -10.533015     -4.274629      5.463066
  H     -10.001755     -3.347334      3.190245
  H      -6.613112     -3.603443      1.542083
  H      -4.396524     -6.792206      7.341299
  H      -3.559996     -3.973515     10.499194
  H      -2.498615     -2.443680      8.839936
  H      -1.784912     -1.934464      6.606847
  N      -5.106621     -3.424717      5.409030
  N      -5.878535     -2.905610      6.250739
  H      -5.560884     -2.646137      7.184351
  H      -6.901020     -2.972226      6.140055
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.564725061866
  N      -2.724836     -3.536766      2.396661
  C      -2.125651     -4.528389      1.493266
  C      -2.080205     -5.874536      2.166968
  N      -3.384404     -6.120627      2.809047
  C      -4.427454     -6.401086      1.799080
  C      -5.777996     -6.223413      2.442086
  N      -5.739284     -5.060884      3.317516
  Mo     -4.060478     -4.048767      3.944849
  N      -3.313785     -5.363166      5.383414
  C      -2.724103     -6.663882      5.086640
  C      -3.310386     -7.210490      3.809901
  H      -2.899691     -7.372834      5.911268
  H      -1.625680     -6.553326      5.000036
  H      -4.329673     -7.573911      3.990805
  H      -2.710443     -8.044591      3.405582
  H      -6.553198     -6.096736      1.664421
  H      -6.077795     -7.119456      3.021251
  H      -4.303687     -5.684797      0.977535
  H      -4.296901     -7.420036      1.393502
  H      -1.111862     -4.243081      1.190410
  H      -2.717334     -4.567226      0.560432
  H      -1.312725     -5.870961      2.953352
  H      -1.848186     -6.681877      1.447906
  C      -2.198232     -2.241940      2.270226
  C      -0.849215     -2.021960      1.986876
  C      -0.325336     -0.734710      1.765181
  C       1.087337     -0.607045      1.453802
  O       1.896045     -1.534893      1.338652
  C       1.672522      0.790116      1.227220
  O       2.146940      1.232690      0.230630
  F       1.686970      1.519751      2.403846
  C      -1.187889      0.387800      1.832113
  C      -2.508254      0.205612      2.165713
  C      -3.042549     -1.086612      2.437681
  C      -4.369397     -1.194492      2.875906
  O      -4.902801     -2.275873      3.344571
  C      -7.007174     -4.806943      3.900960
  C      -7.302166     -5.297911      5.181019
  C      -8.559782     -5.080181      5.748441
  C      -8.906815     -5.507731      7.128956
  O      -9.965923     -6.068017      7.391450
  C      -7.976997     -5.043072      8.242726
  O      -7.036855     -4.301033      8.170250
  F      -8.443927     -5.450569      9.453527
  C      -9.566371     -4.424248      5.002836
  C      -9.272903     -3.919383      3.751781
  C      -7.991531     -4.085124      3.188335
  C      -7.673119     -3.472757      1.884993
  O      -8.475734     -2.838081      1.210959
  C      -3.361612     -5.008950      6.731585
  C      -3.941312     -5.851615      7.679505
  C      -4.082108     -5.456736      9.024603
  C      -4.824680     -6.235404     10.034018
  O      -4.649940     -6.080584     11.251482
  C      -5.889084     -7.200585      9.554209
  O      -6.372191     -7.317029      8.453719
  F      -6.357658     -7.963628     10.579995
  C      -3.495896     -4.236802      9.446605
  C      -2.913550     -3.394552      8.524007
  C      -2.885945     -3.720674      7.143494
  C      -2.377038     -2.768435      6.213941
  O      -2.541942     -2.793085      4.959345
  H      -0.144403     -2.851505      1.932830
  H      -0.808018      1.392959      1.637452
  H      -3.179576      1.063750      2.250690
  H      -5.021799     -0.311263      2.906344
  H      -6.524038     -5.822769      5.737535
  H     -10.553712     -4.292254      5.448175
  H     -10.016198     -3.363951      3.175519
  H      -6.621592     -3.607496      1.542637
  H      -4.367390     -6.797509      7.349147
  H      -3.561354     -3.962194     10.499729
  H      -2.507038     -2.429639      8.838983
  H      -1.793576     -1.919708      6.614519
  N      -5.079218     -3.416354      5.398453
  N      -5.848779     -2.872812      6.236969
  H      -5.529971     -2.661017      7.185125
  H      -6.869081     -2.925054      6.122088
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.570486833978
  N      -2.725783     -3.532197      2.398055
  C      -2.119478     -4.530258      1.506006
  C      -2.083323     -5.875450      2.182114
  N      -3.392092     -6.119464      2.812789
  C      -4.433102     -6.387365      1.799403
  C      -5.785114     -6.208423      2.440284
  N      -5.749307     -5.050944      3.322347
  Mo     -4.069097     -4.038219      3.955624
  N      -3.311400     -5.359112      5.388846
  C      -2.732923     -6.663672      5.088829
  C      -3.328906     -7.206538      3.814718
  H      -2.908918     -7.372056      5.913900
  H      -1.634081     -6.562387      4.998025
  H      -4.352081     -7.556915      3.999241
  H      -2.740493     -8.050401      3.413024
  H      -6.557819     -6.079454      1.660222
  H      -6.088716     -7.106517      3.014314
  H      -4.304027     -5.663858      0.984943
  H      -4.308106     -7.402870      1.382655
  H      -1.101185     -4.252562      1.210594
  H      -2.701659     -4.570619      0.567102
  H      -1.323566     -5.871487      2.975958
  H      -1.843021     -6.684082      1.466728
  C      -2.193086     -2.242306      2.269137
  C      -0.842559     -2.024723      1.984183
  C      -0.316614     -0.738731      1.764011
  C       1.096614     -0.613951      1.446147
  O       1.900559     -1.543925      1.326065
  C       1.684859      0.781555      1.215809
  O       2.154381      1.221575      0.215922
  F       1.706160      1.512226      2.391115
  C      -1.172877      0.386878      1.837420
  C      -2.494001      0.207160      2.171877
  C      -3.031218     -1.083875      2.435442
  C      -4.364628     -1.187276      2.863540
  O      -4.907581     -2.262330      3.322554
  C      -7.016849     -4.801495      3.906725
  C      -7.308423     -5.286029      5.189102
  C      -8.572018     -5.082609      5.749599
  C      -8.922498     -5.518527      7.126364
  O      -9.979560     -6.084612      7.384528
  C      -7.990508     -5.063204      8.241916
  O      -7.052295     -4.320105      8.170263
  F      -8.442768     -5.496888      9.449626
  C      -9.582522     -4.438931      5.000511
  C      -9.290251     -3.932606      3.749175
  C      -8.007053     -4.090323      3.189606
  C      -7.692711     -3.479902      1.883597
  O      -8.501905     -2.859728      1.204477
  C      -3.352399     -5.005727      6.735014
  C      -3.923781     -5.852742      7.685340
  C      -4.075083     -5.454406      9.027013
  C      -4.817138     -6.235445     10.033951
  O      -4.668300     -6.061336     11.251713
  C      -5.852685     -7.231547      9.548588
  O      -6.316599     -7.370571      8.443736
  F      -6.312430     -7.998854     10.575412
  C      -3.503851     -4.225987      9.447692
  C      -2.924596     -3.382198      8.525349
  C      -2.888512     -3.711698      7.145146
  C      -2.379847     -2.756177      6.218516
  O      -2.535800     -2.778931      4.963362
  H      -0.139783     -2.855492      1.927314
  H      -0.789553      1.391337      1.647122
  H      -3.162715      1.066846      2.260496
  H      -5.010633     -0.298322      2.890148
  H      -6.525775     -5.799152      5.750062
  H     -10.572332     -4.316877      5.442920
  H     -10.036342     -3.384071      3.170122
  H      -6.639243     -3.604126      1.543530
  H      -4.342579     -6.802159      7.356234
  H      -3.578204     -3.948043     10.499215
  H      -2.528372     -2.412640      8.838822
  H      -1.804904     -1.904468      6.625610
  N      -5.057531     -3.403725      5.383707
  N      -5.825188     -2.836689      6.220919
  H      -5.506543     -2.672873      7.180477
  H      -6.843345     -2.888731      6.105314
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.575470677585
  N      -2.726421     -3.528772      2.398715
  C      -2.112762     -4.534201      1.519723
  C      -2.086838     -5.877876      2.199541
  N      -3.400437     -6.118507      2.818233
  C      -4.438392     -6.374403      1.800899
  C      -5.792513     -6.192202      2.437787
  N      -5.759041     -5.039760      3.326756
  Mo     -4.079039     -4.026830      3.966139
  N      -3.312164     -5.353031      5.394506
  C      -2.743590     -6.661394      5.093272
  C      -3.348881     -7.201838      3.822114
  H      -2.919923     -7.368298      5.919463
  H      -1.644464     -6.568803      4.998564
  H      -4.375825     -7.538787      4.010824
  H      -2.772084     -8.055943      3.424526
  H      -6.561382     -6.059801      1.654350
  H      -6.101755     -7.091712      3.006517
  H      -4.302974     -5.645012      0.992659
  H      -4.319736     -7.386951      1.374420
  H      -1.089887     -4.264947      1.231968
  H      -2.684967     -4.576863      0.574631
  H      -1.335031     -5.872974      3.000867
  H      -1.838122     -6.688362      1.488690
  C      -2.188338     -2.244509      2.265786
  C      -0.836029     -2.028452      1.978194
  C      -0.308545     -0.743813      1.760722
  C       1.106273     -0.621844      1.439248
  O       1.905776     -1.553962      1.317107
  C       1.697471      0.772634      1.208690
  O       2.165845      1.211474      0.207819
  F       1.724419      1.501296      2.384430
  C      -1.158673      0.385260      1.839025
  C      -2.480649      0.207812      2.173042
  C      -3.020304     -1.082125      2.429512
  C      -4.360604     -1.180830      2.845197
  O      -4.912736     -2.248914      3.295872
  C      -7.027251     -4.794635      3.910337
  C      -7.317097     -5.275651      5.193589
  C      -8.586078     -5.085201      5.747838
  C      -8.940197     -5.532900      7.119898
  O      -9.998398     -6.098708      7.373362
  C      -8.005466     -5.090463      8.238479
  O      -7.069488     -4.344726      8.169602
  F      -8.443481     -5.551038      9.441716
  C      -9.599192     -4.450808      4.996061
  C      -9.307086     -3.941834      3.745132
  C      -8.022005     -4.092024      3.189563
  C      -7.709972     -3.481086      1.882527
  O      -8.522473     -2.867088      1.202184
  C      -3.346605     -4.999024      6.738446
  C      -3.906838     -5.850912      7.692214
  C      -4.064632     -5.450596      9.030995
  C      -4.801813     -6.236925     10.036518
  O      -4.673773     -6.048595     11.253882
  C      -5.806608     -7.264607      9.547003
  O      -6.255138     -7.423023      8.439434
  F      -6.251556     -8.040084     10.574353
  C      -3.508402     -4.213859      9.449816
  C      -2.934523     -3.367923      8.526784
  C      -2.892706     -3.700188      7.146735
  C      -2.383571     -2.742223      6.222212
  O      -2.531238     -2.764107      4.966795
  H      -0.134402     -2.859736      1.919790
  H      -0.771751      1.388858      1.652826
  H      -3.147175      1.068820      2.264030
  H      -5.001326     -0.286812      2.860812
  H      -6.531421     -5.780553      5.757624
  H     -10.591437     -4.338091      5.435212
  H     -10.055130     -3.398496      3.163927
  H      -6.652504     -3.588369      1.549374
  H      -4.317860     -6.804295      7.365286
  H      -3.589157     -3.933602     10.500114
  H      -2.547291     -2.394278      8.838467
  H      -1.815354     -1.888500      6.635033
  N      -5.044683     -3.389146      5.370630
  N      -5.810582     -2.801160      6.208422
  H      -5.493266     -2.690196      7.177681
  H      -6.826364     -2.865312      6.092767
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.579633053286
  N      -2.725639     -3.525204      2.399469
  C      -2.105683     -4.537873      1.533200
  C      -2.090885     -5.880218      2.216369
  N      -3.409173     -6.116462      2.823599
  C      -4.444127     -6.360211      1.802532
  C      -5.800211     -6.173352      2.435258
  N      -5.767598     -5.026209      3.331566
  Mo     -4.088424     -4.014551      3.976681
  N      -3.314574     -5.346106      5.399675
  C      -2.755657     -6.658334      5.097821
  C      -3.369828     -7.196108      3.829322
  H      -2.932790     -7.363602      5.925059
  H      -1.656332     -6.574263      4.999748
  H      -4.400467     -7.519245      4.022261
  H      -2.804914     -8.060470      3.436180
  H      -6.564887     -6.035973      1.648508
  H      -6.116203     -7.073906      2.998498
  H      -4.302182     -5.625759      0.999943
  H      -4.332702     -7.370062      1.367114
  H      -1.078294     -4.277522      1.253039
  H      -2.668186     -4.582151      0.582217
  H      -1.346489     -5.875054      3.024511
  H      -1.834787     -6.692447      1.509750
  C      -2.182657     -2.246806      2.262506
  C      -0.828643     -2.031835      1.971104
  C      -0.299737     -0.748551      1.757588
  C       1.117114     -0.629486      1.433798
  O       1.911507     -1.564025      1.307252
  C       1.710604      0.764117      1.202330
  O       2.175479      1.202662      0.199717
  F       1.743428      1.490902      2.378333
  C      -1.143776      0.384216      1.840663
  C      -2.466578      0.208928      2.173794
  C      -3.008496     -1.080009      2.423885
  C      -4.355729     -1.174001      2.825768
  O      -4.916761     -2.235268      3.268484
  C      -7.036866     -4.784579      3.913747
  C      -7.325565     -5.262900      5.197573
  C      -8.599595     -5.084903      5.746024
  C      -8.957087     -5.544828      7.113378
  O     -10.015526     -6.112073      7.362139
  C      -8.016139     -5.122245      8.234650
  O      -7.081675     -4.374129      8.170052
  F      -8.438636     -5.612241      9.431806
  C      -9.614836     -4.458974      4.991532
  C      -9.322576     -3.947279      3.741120
  C      -8.035565     -4.089939      3.189561
  C      -7.725118     -3.477898      1.882000
  O      -8.546594     -2.892115      1.188044
  C      -3.343104     -4.991283      6.741711
  C      -3.892201     -5.848011      7.698846
  C      -4.055592     -5.446458      9.035073
  C      -4.785871     -6.239310     10.040048
  O      -4.678962     -6.035762     11.256359
  C      -5.759841     -7.297867      9.548750
  O      -6.193141     -7.477128      8.439126
  F      -6.189921     -8.079029     10.578255
  C      -3.513775     -4.202055      9.452263
  C      -2.944938     -3.353992      8.528673
  C      -2.897831     -3.688495      7.148748
  C      -2.386570     -2.728866      6.226275
  O      -2.526004     -2.750200      4.970596
  H      -0.127848     -2.863367      1.910674
  H      -0.753143      1.386887      1.658609
  H      -3.131114      1.071134      2.266803
  H      -4.991611     -0.275429      2.826604
  H      -6.537414     -5.760840      5.764207
  H     -10.609449     -4.355189      5.427252
  H     -10.072392     -3.408851      3.157851
  H      -6.669880     -3.591148      1.543893
  H      -4.295392     -6.805231      7.374142
  H      -3.600087     -3.920183     10.501568
  H      -2.565622     -2.376887      8.838905
  H      -1.823275     -1.874351      6.644649
  N      -5.036543     -3.372347      5.361057
  N      -5.799504     -2.765794      6.201779
  H      -5.483813     -2.712643      7.177923
  H      -6.812720     -2.851298      6.087471
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.583123408783
  N      -2.724178     -3.523998      2.399444
  C      -2.098040     -4.543799      1.546193
  C      -2.094149     -5.884458      2.233319
  N      -3.416948     -6.116055      2.829411
  C      -4.448534     -6.349203      1.804733
  C      -5.806654     -6.157360      2.432917
  N      -5.774855     -5.014740      3.335669
  Mo     -4.097723     -4.003937      3.986018
  N      -3.318291     -5.339255      5.404628
  C      -2.768086     -6.655295      5.103638
  C      -3.389814     -7.191350      3.837658
  H      -2.946306     -7.358390      5.932245
  H      -1.668636     -6.578990      5.003020
  H      -4.423897     -7.500976      4.034525
  H      -2.836228     -8.065718      3.449946
  H      -6.566960     -6.015361      1.642755
  H      -6.129413     -7.058400      2.991382
  H      -4.300389     -5.610822      1.006807
  H      -4.343968     -7.356781      1.361818
  H      -1.066375     -4.292026      1.273640
  H      -2.650891     -4.590168      0.589517
  H      -1.356910     -5.878482      3.047912
  H      -1.830852     -6.698680      1.531319
  C      -2.177581     -2.251184      2.257787
  C      -0.822088     -2.036285      1.962034
  C      -0.292698     -0.754109      1.752357
  C       1.126309     -0.637195      1.427003
  O       1.916676     -1.573588      1.298541
  C       1.721427      0.756192      1.197027
  O       2.183874      1.196053      0.193867
  F       1.757694      1.479831      2.374111
  C      -1.131577      0.381844      1.839304
  C      -2.455150      0.207879      2.171027
  C      -2.998362     -1.080335      2.415967
  C      -4.352495     -1.170400      2.802803
  O      -4.921579     -2.225261      3.238241
  C      -7.045738     -4.776288      3.915406
  C      -7.334056     -5.253104      5.199189
  C      -8.612880     -5.087229      5.741947
  C      -8.973321     -5.560032      7.104331
  O     -10.033335     -6.126049      7.348834
  C      -8.025970     -5.158023      8.227892
  O      -7.093369     -4.406684      8.168322
  F      -8.433058     -5.677003      9.418020
  C      -9.629700     -4.468734      4.984861
  C      -9.336722     -3.953540      3.735428
  C      -8.047793     -4.088962      3.187868
  C      -7.738707     -3.476305      1.879673
  O      -8.555685     -2.870422      1.198110
  C      -3.341546     -4.982618      6.744783
  C      -3.879329     -5.843612      7.705688
  C      -4.047566     -5.440597      9.039425
  C      -4.769777     -6.239990     10.044742
  O      -4.682400     -6.022164     11.259540
  C      -5.711123     -7.330014      9.553736
  O      -6.130209     -7.530597      8.442991
  F      -6.125837     -8.114906     10.586833
  C      -3.519824     -4.188722      9.454357
  C      -2.956145     -3.338957      8.529730
  C      -2.904176     -3.676126      7.150092
  C      -2.390450     -2.715712      6.228966
  O      -2.521896     -2.737500      4.973075
  H      -0.121361     -2.867466      1.899808
  H      -0.737897      1.383723      1.660841
  H      -3.118500      1.070768      2.265042
  H      -4.984227     -0.268132      2.786181
  H      -6.543944     -5.745088      5.768143
  H     -10.626671     -4.373676      5.416914
  H     -10.088033     -3.419568      3.150205
  H      -6.673528     -3.549015      1.562388
  H      -4.274694     -6.804761      7.383810
  H      -3.611082     -3.905100     10.502658
  H      -2.584233     -2.358541      8.838113
  H      -1.831406     -1.860551      6.652101
  N      -5.032724     -3.355809      5.352105
  N      -5.792607     -2.732079      6.196550
  H      -5.479760     -2.738207      7.176707
  H      -6.802688     -2.844143      6.083288
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.586209455864
  N      -2.721667     -3.522598      2.400240
  C      -2.090381     -4.549270      1.559479
  C      -2.098559     -5.888500      2.250109
  N      -3.425921     -6.114407      2.835122
  C      -4.454067     -6.336032      1.806742
  C      -5.814020     -6.138156      2.430429
  N      -5.781519     -5.000771      3.340502
  Mo     -4.107033     -3.992509      3.995885
  N      -3.323975     -5.331678      5.409379
  C      -2.783410     -6.651992      5.109517
  C      -3.412381     -7.185499      3.845613
  H      -2.963609     -7.352830      5.939266
  H      -1.683855     -6.583938      5.006986
  H      -4.450054     -7.480511      4.046150
  H      -2.870971     -8.070194      3.463660
  H      -6.569682     -5.989713      1.637078
  H      -6.144641     -7.039524      2.983534
  H      -4.299370     -5.593942      1.013441
  H      -4.357283     -7.341289      1.356367
  H      -1.054395     -4.306620      1.294857
  H      -2.633584     -4.596856      0.597216
  H      -1.368205     -5.882534      3.070778
  H      -1.828956     -6.704581      1.552426
  C      -2.172035     -2.255351      2.253898
  C      -0.815287     -2.040008      1.952726
  C      -0.285641     -0.758830      1.747954
  C       1.135703     -0.643967      1.421429
  O       1.922161     -1.582137      1.291561
  C       1.732382      0.749665      1.195772
  O       2.193302      1.192660      0.193302
  F       1.772469      1.467416      2.375512
  C      -1.119415      0.380324      1.839276
  C      -2.443748      0.207339      2.169184
  C      -2.987981     -1.080321      2.409105
  C      -4.349181     -1.166813      2.779056
  O      -4.926176     -2.215683      3.206681
  C      -7.054303     -4.764443      3.917147
  C      -7.343011     -5.240327      5.200568
  C      -8.626523     -5.086291      5.737467
  C      -8.989880     -5.573553      7.094208
  O     -10.053811     -6.133764      7.334878
  C      -8.035154     -5.195211      8.219605
  O      -7.104118     -4.440653      8.166179
  F      -8.426535     -5.744004      9.401303
  C      -9.644081     -4.473838      4.977867
  C      -9.349689     -3.954781      3.729707
  C      -8.058773     -4.083268      3.186445
  C      -7.749600     -3.468223      1.878797
  O      -8.572616     -2.884646      1.185515
  C      -3.341038     -4.973268      6.747942
  C      -3.867074     -5.838447      7.712770
  C      -4.037466     -5.435011      9.044662
  C      -4.750099     -6.241342     10.051038
  O      -4.679340     -6.011459     11.264125
  C      -5.658394     -7.361880      9.562004
  O      -6.064758     -7.583297      8.451026
  F      -6.054637     -8.151274     10.599057
  C      -3.521843     -4.176747      9.457484
  C      -2.963714     -3.325301      8.531634
  C      -2.909083     -3.664196      7.152023
  C      -2.392533     -2.703522      6.232112
  O      -2.517233     -2.725448      4.976033
  H      -0.114364     -2.870539      1.887809
  H      -0.722718      1.381436      1.664760
  H      -3.106176      1.070689      2.264087
  H      -4.976737     -0.261329      2.742434
  H      -6.551612     -5.727500      5.771711
  H     -10.643423     -4.387101      5.405878
  H     -10.101909     -3.424276      3.142754
  H      -6.685301     -3.543786      1.559288
  H      -4.255846     -6.802936      7.393848
  H      -3.616070     -3.892244     10.505149
  H      -2.597414     -2.342405      8.838372
  H      -1.836030     -1.848761      6.659678
  N      -5.032080     -3.337028      5.345749
  N      -5.787988     -2.696605      6.195259
  H      -5.479592     -2.765681      7.175938
  H      -6.794059     -2.840426      6.082737
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.588826455724
  N      -2.716798     -3.523400      2.402087
  C      -2.080636     -4.556143      1.573218
  C      -2.101805     -5.894167      2.266883
  N      -3.433771     -6.113936      2.840803
  C      -4.458422     -6.323959      1.808704
  C      -5.820202     -6.119857      2.428030
  N      -5.786019     -4.988206      3.346156
  Mo     -4.115778     -3.983405      4.005982
  N      -3.330675     -5.325203      5.413892
  C      -2.799487     -6.649891      5.115932
  C      -3.434567     -7.180682      3.853527
  H      -2.982438     -7.348406      5.946557
  H      -1.699839     -6.589651      5.012632
  H      -4.475776     -7.460623      4.057302
  H      -2.905501     -8.075698      3.477995
  H      -6.571072     -5.963570      1.631831
  H      -6.159208     -7.021474      2.975331
  H      -4.297480     -5.578439      1.019801
  H      -4.369635     -7.326872      1.351173
  H      -1.040263     -4.322631      1.317483
  H      -2.613725     -4.604221      0.605211
  H      -1.378125     -5.888722      3.093327
  H      -1.826409     -6.711890      1.573248
  C      -2.166135     -2.261095      2.250635
  C      -0.808614     -2.043499      1.942769
  C      -0.280119     -0.762721      1.744043
  C       1.143741     -0.648441      1.417082
  O       1.925844     -1.587813      1.279922
  C       1.739057      0.746088      1.192094
  O       2.191670      1.193126      0.187652
  F       1.785963      1.459076      2.373538
  C      -1.109890      0.378858      1.840063
  C      -2.434863      0.205250      2.167501
  C      -2.978682     -1.082507      2.402588
  C      -4.347264     -1.167064      2.752631
  O      -4.931508     -2.210932      3.171600
  C      -7.061420     -4.752198      3.918477
  C      -7.352276     -5.226971      5.201456
  C      -8.640523     -5.082609      5.732134
  C      -9.007749     -5.582403      7.083755
  O     -10.075535     -6.136955      7.320818
  C      -8.042946     -5.234201      8.209944
  O      -7.112430     -4.477488      8.163892
  F      -8.417840     -5.814792      9.381227
  C      -9.657383     -4.475540      4.968696
  C      -9.359995     -3.953411      3.721864
  C      -8.066860     -4.076308      3.183755
  C      -7.756067     -3.459994      1.876599
  O      -8.579770     -2.882350      1.179641
  C      -3.341990     -4.964768      6.751316
  C      -3.856745     -5.833712      7.719983
  C      -4.028206     -5.430300      9.050456
  C      -4.730043     -6.243629     10.058672
  O      -4.678789     -5.998777     11.269341
  C      -5.604951     -7.393789      9.573703
  O      -5.997297     -7.638321      8.462869
  F      -5.985528     -8.183582     10.616500
  C      -3.523694     -4.166212      9.461134
  C      -2.970897     -3.313360      8.534047
  C      -2.914334     -3.653643      7.154407
  C      -2.394372     -2.693425      6.235537
  O      -2.512488     -2.715922      4.979190
  H      -0.106428     -2.872406      1.874148
  H      -0.711109      1.379602      1.669829
  H      -3.097537      1.068202      2.262818
  H      -4.971176     -0.259439      2.692706
  H      -6.560837     -5.710757      5.775364
  H     -10.659238     -4.395580      5.391805
  H     -10.112166     -3.425799      3.132511
  H      -6.688920     -3.524544      1.564392
  H      -4.239314     -6.801293      7.404214
  H      -3.620012     -3.881191     10.508336
  H      -2.609206     -2.328437      8.839229
  H      -1.839222     -1.839742      6.667195
  N      -5.034987     -3.319066      5.341343
  N      -5.786656     -2.661660      6.196120
  H      -5.484320     -2.791992      7.174376
  H      -6.787927     -2.840851      6.084257
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.591124733292
  N      -2.709878     -3.527546      2.401944
  C      -2.067948     -4.566117      1.586075
  C      -2.104953     -5.902973      2.282622
  N      -3.442360     -6.115437      2.843682
  C      -4.462666     -6.313219      1.807009
  C      -5.826670     -6.102672      2.421676
  N      -5.789918     -4.977723      3.349190
  Mo     -4.126773     -3.977046      4.012521
  N      -3.341599     -5.319152      5.414875
  C      -2.820501     -6.648926      5.120538
  C      -3.459968     -7.177146      3.858962
  H      -3.007910     -7.344491      5.952037
  H      -1.720691     -6.596794      5.018288
  H      -4.505007     -7.440570      4.064893
  H      -2.943918     -8.083142      3.491545
  H      -6.572330     -5.936617      1.622891
  H      -6.174823     -7.004648      2.962175
  H      -4.295178     -5.564326      1.022600
  H      -4.382077     -7.313640      1.342367
  H      -1.022507     -4.342410      1.342203
  H      -2.588537     -4.614096      0.611172
  H      -1.388926     -5.898680      3.115556
  H      -1.823657     -6.722433      1.593385
  C      -2.160712     -2.269579      2.245306
  C      -0.802622     -2.047249      1.930958
  C      -0.276887     -0.766051      1.741102
  C       1.150064     -0.650264      1.416012
  O       1.931418     -1.589070      1.281767
  C       1.744984      0.747501      1.209580
  O       2.198176      1.207624      0.211467
  F       1.792310      1.443018      2.400313
  C      -1.103903      0.377027      1.842615
  C      -2.429915      0.200557      2.164394
  C      -2.971913     -1.088256      2.392932
  C      -4.348996     -1.173202      2.716453
  O      -4.940130     -2.213119      3.124540
  C      -7.067673     -4.741059      3.918577
  C      -7.359220     -5.214823      5.201898
  C      -8.650639     -5.077455      5.729895
  C      -9.019565     -5.588216      7.077916
  O     -10.095092     -6.127766      7.314946
  C      -8.045539     -5.267318      8.204107
  O      -7.116739     -4.507249      8.164581
  F      -8.403759     -5.877011      9.364950
  C      -9.667039     -4.474334      4.964211
  C      -9.368436     -3.950312      3.717722
  C      -8.074450     -4.069227      3.181901
  C      -7.763684     -3.451587      1.874853
  O      -8.589473     -2.883295      1.173372
  C      -3.345923     -4.955946      6.751402
  C      -3.848642     -5.827899      7.724980
  C      -4.017249     -5.424763      9.054749
  C      -4.706868     -6.243592     10.066870
  O      -4.669971     -5.985123     11.274810
  C      -5.545371     -7.425492      9.591020
  O      -5.926241     -7.696165      8.482510
  F      -5.906402     -8.213304     10.642470
  C      -3.520710     -4.155950      9.462389
  C      -2.974333     -3.302470      8.533046
  C      -2.919669     -3.643682      7.153178
  C      -2.397008     -2.684804      6.234626
  O      -2.510426     -2.708012      4.977995
  H      -0.097794     -2.873229      1.857715
  H      -0.703833      1.378003      1.678774
  H      -3.094376      1.061960      2.259211
  H      -4.969695     -0.264872      2.627772
  H      -6.567647     -5.697239      5.776646
  H     -10.670356     -4.399116      5.384303
  H     -10.121069     -3.424664      3.127552
  H      -6.695413     -3.510883      1.565707
  H      -4.226878     -6.798040      7.413420
  H      -3.616161     -3.870650     10.509407
  H      -2.614909     -2.316262      8.836026
  H      -1.841682     -1.832818      6.669446
  N      -5.044114     -3.302117      5.332018
  N      -5.792081     -2.624614      6.189703
  H      -5.496309     -2.800679      7.164475
  H      -6.788254     -2.839394      6.080484
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.593019671326
  N      -2.698952     -3.534289      2.404554
  C      -2.050326     -4.577143      1.601109
  C      -2.105690     -5.913702      2.298485
  N      -3.449047     -6.118508      2.845387
  C      -4.464349     -6.302954      1.803353
  C      -5.830963     -6.086648      2.413160
  N      -5.790986     -4.970402      3.352533
  Mo     -4.137722     -3.975042      4.019226
  N      -3.355017     -5.315827      5.415125
  C      -2.842972     -6.650563      5.124818
  C      -3.484442     -7.175636      3.862605
  H      -3.036413     -7.343646      5.956297
  H      -1.742854     -6.605799      5.025841
  H      -4.533244     -7.422794      4.069132
  H      -2.980874     -8.092043      3.503673
  H      -6.570814     -5.907921      1.612172
  H      -6.189066     -6.989643      2.944796
  H      -4.290078     -5.550002      1.024204
  H      -4.391680     -7.300404      1.330972
  H      -0.999259     -4.363260      1.372504
  H      -2.556091     -4.623281      0.618216
  H      -1.397949     -5.912389      3.138316
  H      -1.818945     -6.734224      1.612787
  C      -2.154066     -2.279473      2.244066
  C      -0.795790     -2.049597      1.923544
  C      -0.274537     -0.766859      1.746441
  C       1.156058     -0.646598      1.426219
  O       1.932711     -1.584000      1.269019
  C       1.742496      0.754706      1.217693
  O       2.171478      1.224951      0.213684
  F       1.806758      1.441799      2.411275
  C      -1.100595      0.376327      1.854857
  C      -2.427806      0.194311      2.168560
  C      -2.966349     -1.096790      2.387662
  C      -4.352475     -1.185328      2.678343
  O      -4.949638     -2.223488      3.072044
  C      -7.071719     -4.730737      3.917822
  C      -7.365458     -5.201247      5.202214
  C      -8.659194     -5.065020      5.728546
  C      -9.031307     -5.580403      7.075081
  O     -10.113913     -6.105783      7.312933
  C      -8.044856     -5.294413      8.199713
  O      -7.115539     -4.533575      8.168030
  F      -8.387462     -5.934244      9.347931
  C      -9.673459     -4.464812      4.959032
  C      -9.372518     -3.943034      3.711556
  C      -8.077987     -4.061984      3.177954
  C      -7.765808     -3.446337      1.869848
  O      -8.591744     -2.884701      1.163780
  C      -3.353865     -4.950211      6.751650
  C      -3.846006     -5.824591      7.729539
  C      -4.007898     -5.423406      9.059918
  C      -4.683782     -6.247570     10.076811
  O      -4.664771     -5.972352     11.281283
  C      -5.488434     -7.457614      9.611641
  O      -5.854498     -7.756465      8.505417
  F      -5.834145     -8.240068     10.672562
  C      -3.516035     -4.151527      9.465113
  C      -2.976495     -3.297288      8.533488
  C      -2.926837     -3.637825      7.152932
  C      -2.400968     -2.680559      6.234958
  O      -2.509968     -2.704351      4.977864
  H      -0.086990     -2.871358      1.843896
  H      -0.700440      1.378407      1.699873
  H      -3.095755      1.052880      2.262860
  H      -4.970427     -0.277983      2.557596
  H      -6.575204     -5.683855      5.778431
  H     -10.677932     -4.390089      5.376103
  H     -10.124524     -3.418900      3.119542
  H      -6.696415     -3.502971      1.564386
  H      -4.222128     -6.796385      7.422010
  H      -3.607586     -3.867352     10.512631
  H      -2.616549     -2.310934      8.834783
  H      -1.843871     -1.831250      6.672792
  N      -5.057712     -3.288794      5.322927
  N      -5.802291     -2.589555      6.180356
  H      -5.512096     -2.792175      7.152967
  H      -6.793540     -2.835747      6.075836
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.594494039688
  N      -2.688572     -3.545086      2.402723
  C      -2.033220     -4.591547      1.611407
  C      -2.108153     -5.927803      2.309030
  N      -3.457234     -6.124122      2.842621
  C      -4.467857     -6.296514      1.795848
  C      -5.836640     -6.075142      2.401910
  N      -5.792547     -4.967699      3.353190
  Mo     -4.150864     -3.977159      4.020333
  N      -3.371454     -5.312774      5.410521
  C      -2.867921     -6.652765      5.125712
  C      -3.509608     -7.176084      3.862518
  H      -3.068411     -7.342663      5.957494
  H      -1.767434     -6.614761      5.031268
  H      -4.561781     -7.408234      4.068811
  H      -3.017197     -8.102082      3.512775
  H      -6.571298     -5.883123      1.599781
  H      -6.203908     -6.979188      2.924787
  H      -4.287696     -5.540043      1.021284
  H      -4.402447     -7.291369      1.316904
  H      -0.976488     -4.387180      1.399849
  H      -2.523127     -4.635463      0.620296
  H      -1.408242     -5.930337      3.155245
  H      -1.817537     -6.749595      1.626546
  C      -2.150956     -2.292152      2.237631
  C      -0.793178     -2.052839      1.910471
  C      -0.278337     -0.767856      1.746013
  C       1.155090     -0.640797      1.428745
  O       1.938001     -1.573859      1.286875
  C       1.740615      0.767570      1.268721
  O       2.175487      1.269835      0.283051
  F       1.800699      1.412834      2.484578
  C      -1.105033      0.374195      1.863296
  C      -2.433449      0.184624      2.167330
  C      -2.966955     -1.109599      2.376591
  C      -4.361496     -1.204580      2.631270
  O      -4.962982     -2.242944      3.009670
  C      -7.075808     -4.724259      3.915376
  C      -7.369357     -5.189508      5.202103
  C      -8.662977     -5.049798      5.730932
  C      -9.035172     -5.564942      7.078383
  O     -10.128038     -6.066363      7.322648
  C      -8.035453     -5.310362      8.198698
  O      -7.105252     -4.549173      8.173073
  F      -8.362817     -5.976304      9.335313
  C      -9.675998     -4.451127      4.959447
  C      -9.375512     -3.935754      3.708762
  C      -8.082193     -4.058402      3.173551
  C      -7.771373     -3.447874      1.862330
  O      -8.598401     -2.891818      1.153541
  C      -3.363785     -4.943733      6.747438
  C      -3.845693     -5.818667      7.730620
  C      -3.995028     -5.419283      9.062638
  C      -4.656289     -6.245996     10.086829
  O      -4.645595     -5.957111     11.288300
  C      -5.426825     -7.484027      9.637355
  O      -5.781276     -7.812541      8.535626
  F      -5.756046     -8.257849     10.710251
  C      -3.502275     -4.146145      9.463853
  C      -2.970998     -3.292325      8.528083
  C      -2.932083     -3.632153      7.146751
  C      -2.404996     -2.677605      6.227481
  O      -2.513577     -2.702664      4.970035
  H      -0.079566     -2.869516      1.823084
  H      -0.706080      1.378050      1.718170
  H      -3.106282      1.039363      2.260573
  H      -4.977304     -0.300180      2.476577
  H      -6.579869     -5.673056      5.778332
  H     -10.680190     -4.373273      5.376420
  H     -10.127768     -3.413146      3.115924
  H      -6.702146     -3.505375      1.556923
  H      -4.223448     -6.791138      7.428433
  H      -3.585089     -3.863121     10.512298
  H      -2.606880     -2.306712      8.826437
  H      -1.844398     -1.830856      6.665859
  N      -5.076035     -3.277566      5.308819
  N      -5.815990     -2.555434      6.162829
  H      -5.527618     -2.764133      7.135186
  H      -6.804003     -2.824156      6.066902
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.595658036645
  N      -2.672987     -3.556037      2.407087
  C      -2.010250     -4.604016      1.626101
  C      -2.106757     -5.941389      2.320285
  N      -3.461865     -6.129248      2.839711
  C      -4.466895     -6.289097      1.787202
  C      -5.838221     -6.064403      2.388982
  N      -5.790764     -4.967176      3.353815
  Mo     -4.162242     -3.983004      4.023445
  N      -3.389702     -5.312738      5.407412
  C      -2.892851     -6.657249      5.127311
  C      -3.530848     -7.177848      3.860795
  H      -3.102673     -7.345135      5.957873
  H      -1.791759     -6.624875      5.040473
  H      -4.586148     -7.397934      4.063774
  H      -3.046709     -8.111242      3.519234
  H      -6.567099     -5.857358      1.585972
  H      -6.214609     -6.970377      2.901246
  H      -4.280424     -5.528289      1.018167
  H      -4.407155     -7.281013      1.301397
  H      -0.947659     -4.408504      1.435101
  H      -2.482125     -4.643182      0.625988
  H      -1.415121     -5.950871      3.173101
  H      -1.813651     -6.763303      1.639090
  C      -2.144670     -2.303433      2.239861
  C      -0.787782     -2.053221      1.907234
  C      -0.280153     -0.765208      1.758412
  C       1.156125     -0.628723      1.447165
  O       1.936582     -1.556526      1.271102
  C       1.727563      0.785771      1.287009
  O       2.121825      1.306855      0.294007
  F       1.821994      1.412852      2.509000
  C      -1.109294      0.374312      1.885400
  C      -2.438843      0.175594      2.178500
  C      -2.966571     -1.122592      2.375167
  C      -4.368563     -1.226725      2.590057
  O      -4.973282     -2.267891      2.949730
  C      -7.077202     -4.719310      3.911283
  C      -7.371210     -5.177383      5.200787
  C      -8.663650     -5.029967      5.732764
  C      -9.036153     -5.539811      7.082419
  O     -10.141187     -6.010399      7.335666
  C      -8.022864     -5.318130      8.197293
  O      -7.089734     -4.559177      8.179066
  F      -8.339027     -6.007734      9.321818
  C      -9.674761     -4.432029      4.958440
  C      -9.374518     -3.927006      3.703325
  C      -8.082617     -4.056349      3.166137
  C      -7.773054     -3.454184      1.850501
  O      -8.600650     -2.902388      1.139117
  C      -3.378474     -4.942302      6.746065
  C      -3.853827     -5.817656      7.732189
  C      -3.988567     -5.422548      9.067270
  C      -4.637042     -6.250974     10.098023
  O      -4.634048     -5.949063     11.296759
  C      -5.378217     -7.511960      9.664089
  O      -5.718554     -7.869692      8.566721
  F      -5.699363     -8.273446     10.748750
  C      -3.491074     -4.150460      9.466454
  C      -2.966602     -3.296374      8.527802
  C      -2.939597     -3.633086      7.145291
  C      -2.410468     -2.680585      6.225934
  O      -2.519127     -2.705509      4.967888
  H      -0.069004     -2.864329      1.810877
  H      -0.712594      1.380600      1.751723
  H      -3.117545      1.025758      2.270897
  H      -4.982373     -0.326561      2.402576
  H      -6.583129     -5.662107      5.777719
  H     -10.678300     -4.347800      5.375694
  H     -10.126569     -3.406270      3.108671
  H      -6.704557     -3.515615      1.543945
  H      -4.235719     -6.789422      7.433720
  H      -3.563405     -3.870473     10.516445
  H      -2.595732     -2.312873      8.824783
  H      -1.845383     -1.837242      6.665188
  N      -5.096395     -3.269816      5.296797
  N      -5.831144     -2.525888      6.143997
  H      -5.542398     -2.723192      7.117932
  H      -6.818199     -2.806360      6.058259
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6196.276840435507
  N      -2.658408     -3.568392      2.409666
  C      -1.989340     -4.616559      1.636539
  C      -2.106769     -5.955666      2.325062
  N      -3.466541     -6.134969      2.834069
  C      -4.467932     -6.284500      1.777830
  C      -5.840666     -6.058527      2.377676
  N      -5.789663     -4.970897      3.355372
  Mo     -4.173003     -3.993108      4.025168
  N      -3.406918     -5.314092      5.402811
  C      -2.914113     -6.662134      5.126473
  C      -3.547169     -7.181237      3.856454
  H      -3.133109     -7.348495      5.955535
  H      -1.812379     -6.633496      5.047491
  H      -4.604553     -7.394294      4.055682
  H      -3.067235     -8.119142      3.521267
  H      -6.565273     -5.837129      1.575363
  H      -6.223990     -6.966773      2.880052
  H      -4.276989     -5.519707      1.013558
  H      -4.412353     -7.274071      1.286604
  H      -0.921372     -4.428867      1.466671
  H      -2.443586     -4.649778      0.628032
  H      -1.421281     -5.974546      3.182621
  H      -1.814837     -6.777251      1.642998
  C      -2.141766     -2.314599      2.239497
  C      -0.786911     -2.053321      1.899277
  C      -0.287575     -0.761970      1.763348
  C       1.149319     -0.614312      1.452093
  O       1.935610     -1.534610      1.268329
  C       1.712635      0.807669      1.330108
  O       2.078779      1.367464      0.347360
  F       1.835150      1.387334      2.571984
  C      -1.120128      0.373959      1.903234
  C      -2.450066      0.165463      2.187809
  C      -2.971223     -1.137010      2.372775
  C      -4.378335     -1.252363      2.550401
  O      -4.984216     -2.298468      2.891461
  C      -7.079662     -4.717179      3.906349
  C      -7.373833     -5.163148      5.199927
  C      -8.663625     -5.002865      5.735728
  C      -9.034615     -5.497622      7.090587
  O     -10.149652     -5.938343      7.357326
  C      -8.000743     -5.318964      8.193761
  O      -7.059974     -4.568254      8.182546
  F      -8.307200     -6.033070      9.304850
  C      -9.673274     -4.407615      4.956684
  C      -9.373936     -3.919716      3.694881
  C      -8.083544     -4.059045      3.155325
  C      -7.775957     -3.470251      1.833180
  O      -8.604391     -2.922674      1.118922
  C      -3.393431     -4.942462      6.744345
  C      -3.864994     -5.816238      7.732843
  C      -3.980688     -5.425804      9.072167
  C      -4.615785     -6.253839     10.111247
  O      -4.620374     -5.936062     11.306735
  C      -5.335893     -7.531932      9.694621
  O      -5.657028     -7.920803      8.601590
  F      -5.657855     -8.276318     10.791485
  C      -3.474513     -4.156248      9.468124
  C      -2.956975     -3.302505      8.525502
  C      -2.944688     -3.636319      7.142116
  C      -2.414827     -2.686309      6.221196
  O      -2.526590     -2.711871      4.962745
  H      -0.063541     -2.859071      1.791714
  H      -0.726843      1.383117      1.780149
  H      -3.134972      1.010799      2.280447
  H      -4.991343     -0.357648      2.334267
  H      -6.587094     -5.647250      5.779136
  H     -10.675483     -4.313000      5.375133
  H     -10.125767     -3.402763      3.096515
  H      -6.708602     -3.536893      1.524443
  H      -4.254029     -6.786506      7.438554
  H      -3.532951     -3.879363     10.519896
  H      -2.576750     -2.321767      8.820384
  H      -1.843689     -1.846137      6.658871
  N      -5.116185     -3.263893      5.285034
  N      -5.841708     -2.500850      6.124626
  H      -5.548080     -2.675129      7.100171
  H      -6.830320     -2.782132      6.052487
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -1649.356449855640
  N      -2.645120     -3.578584      2.407204
  C      -1.968855     -4.629784      1.642943
  C      -2.110095     -5.969012      2.326039
  N      -3.475592     -6.138431      2.822384
  C      -4.472391     -6.278274      1.761420
  C      -5.847031     -6.050459      2.358258
  N      -5.793304     -4.970879      3.346859
  Mo     -4.187560     -3.999624      4.016957
  N      -3.430928     -5.311805      5.391890
  C      -2.943230     -6.663847      5.120542
  C      -3.569870     -7.181624      3.846601
  H      -3.173094     -7.347921      5.948216
  H      -1.840785     -6.640035      5.050669
  H      -4.629733     -7.386791      4.040384
  H      -3.094340     -8.124398      3.518709
  H      -6.567315     -5.816465      1.556265
  H      -6.236901     -6.960445      2.851906
  H      -4.275924     -5.510129      1.001569
  H      -4.420311     -7.265935      1.265794
  H      -0.895601     -4.450953      1.496058
  H      -2.403749     -4.657284      0.625885
  H      -1.432647     -5.997008      3.189652
  H      -1.818883     -6.791232      1.644426
  C      -2.138057     -2.325704      2.237138
  C      -0.783669     -2.056476      1.896966
  C      -0.289146     -0.762627      1.779150
  C       1.150760     -0.606075      1.479356
  O       1.942505     -1.520025      1.291912
  C       1.710323      0.821130      1.404354
  O       2.058673      1.420512      0.438525
  F       1.851844      1.349431      2.666216
  C      -1.124219      0.371016      1.928092
  C      -2.456584      0.155387      2.196078
  C      -2.974191     -1.150554      2.366015
  C      -4.385752     -1.276384      2.501408
  O      -4.995408     -2.325766      2.824525
  C      -7.084471     -4.715588      3.899255
  C      -7.367229     -5.147403      5.200299
  C      -8.651787     -4.981550      5.748177
  C      -9.009433     -5.460066      7.111773
  O     -10.128907     -5.878505      7.398541
  C      -7.952437     -5.314880      8.197851
  O      -7.007092     -4.569357      8.187372
  F      -8.242779     -6.050931      9.298076
  C      -9.669146     -4.397815      4.969374
  C      -9.382226     -3.928200      3.697956
  C      -8.095999     -4.070401      3.147777
  C      -7.802815     -3.497006      1.815606
  O      -8.640163     -2.960705      1.102574
  C      -3.415368     -4.937670      6.735564
  C      -3.882634     -5.809296      7.727707
  C      -3.979718     -5.422380      9.070790
  C      -4.598756     -6.249718     10.120215
  O      -4.613182     -5.912286     11.311090
  C      -5.289790     -7.550327      9.726585
  O      -5.587442     -7.977308      8.640779
  F      -5.613206     -8.271937     10.838723
  C      -3.467023     -4.153956      9.461773
  C      -2.956349     -3.301463      8.514406
  C      -2.956838     -3.634247      7.130832
  C      -2.424625     -2.688011      6.207949
  O      -2.537376     -2.715417      4.948756
  H      -0.056936     -2.858365      1.782277
  H      -0.731707      1.382384      1.819399
  H      -3.146458      0.997175      2.286330
  H      -4.995097     -0.385957      2.257007
  H      -6.574077     -5.623572      5.777301
  H     -10.668024     -4.298636      5.395081
  H     -10.141344     -3.421774      3.099517
  H      -6.738103     -3.562677      1.498087
  H      -4.277635     -6.778760      7.438534
  H      -3.512224     -3.878792     10.514790
  H      -2.567608     -2.322880      8.806156
  H      -1.847266     -1.851039      6.643879
  N      -5.134991     -3.251687      5.258476
  N      -5.849347     -2.469090      6.092497
  H      -5.545853     -2.619021      7.066271
  H      -6.837975     -2.756166      6.041512
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.595533919110
  N      -2.632109     -3.585721      2.404849
  C      -1.949389     -4.639774      1.649515
  C      -2.114918     -5.978561      2.326676
  N      -3.486330     -6.137202      2.809536
  C      -4.477475     -6.266773      1.743042
  C      -5.854087     -6.036974      2.336367
  N      -5.798153     -4.965475      3.335824
  Mo     -4.203844     -4.001316      4.007548
  N      -3.459204     -5.305427      5.380064
  C      -2.976243     -6.661327      5.113679
  C      -3.595206     -7.177537      3.835319
  H      -3.217530     -7.343253      5.939532
  H      -1.873116     -6.642086      5.053805
  H      -4.657596     -7.374854      4.022691
  H      -3.123808     -8.124954      3.514760
  H      -6.569804     -5.790497      1.534693
  H      -6.250442     -6.948674      2.821121
  H      -4.274738     -5.495212      0.987952
  H      -4.428638     -7.252429      1.242953
  H      -0.871317     -4.470153      1.526087
  H      -2.364526     -4.661289      0.624211
  H      -1.446002     -6.015865      3.196508
  H      -1.824636     -6.801480      1.645550
  C      -2.132863     -2.334645      2.235596
  C      -0.778142     -2.062760      1.895622
  C      -0.284588     -0.768377      1.795572
  C       1.158255     -0.604954      1.507767
  O       1.954556     -1.513421      1.317344
  C       1.714714      0.825771      1.480485
  O       2.045522      1.464380      0.533697
  F       1.875121      1.301785      2.760061
  C      -1.121259      0.363014      1.953798
  C      -2.456394      0.143296      2.205045
  C      -2.974404     -1.163214      2.360216
  C      -4.390382     -1.294719      2.454013
  O      -5.005354     -2.347001      2.759067
  C      -7.089848     -4.712163      3.892164
  C      -7.357443     -5.131010      5.200874
  C      -8.636535     -4.965774      5.762288
  C      -8.976076     -5.428199      7.135307
  O     -10.096654     -5.830096      7.443970
  C      -7.896254     -5.310792      8.202221
  O      -6.948354     -4.567843      8.190894
  F      -8.168080     -6.067800      9.292102
  C      -9.665820     -4.400095      4.984703
  C      -9.395536     -3.948397      3.703357
  C      -8.113336     -4.086293      3.141239
  C      -7.839985     -3.529789      1.797741
  O      -8.690429     -3.011367      1.086331
  C      -3.442217     -4.929037      6.726037
  C      -3.904461     -5.799171      7.721565
  C      -3.982336     -5.416761      9.068452
  C      -4.582398     -6.245299     10.128052
  O      -4.606767     -5.889670     11.314364
  C      -5.239397     -7.569448      9.757442
  O      -5.511748     -8.033989      8.680030
  F      -5.562008     -8.270007     10.883766
  C      -3.464568     -4.149052      9.454773
  C      -2.961392     -3.297085      8.503022
  C      -2.973920     -3.628483      7.119302
  C      -2.437807     -2.686280      6.195109
  O      -2.550044     -2.715797      4.934831
  H      -0.050496     -2.863164      1.774103
  H      -0.728101      1.376219      1.859573
  H      -3.150570      0.979896      2.292903
  H      -4.992918     -0.406697      2.182941
  H      -6.554953     -5.595335      5.774584
  H     -10.661475     -4.302074      5.418538
  H     -10.165752     -3.458241      3.105293
  H      -6.778219     -3.589331      1.469754
  H      -4.304370     -6.768181      7.437356
  H      -3.496363     -3.876200     10.509029
  H      -2.564619     -2.320619      8.791888
  H      -1.854002     -1.852981      6.629783
  N      -5.156103     -3.235351      5.230982
  N      -5.858863     -2.434688      6.059670
  H      -5.545956     -2.560727      7.029741
  H      -6.847110     -2.727485      6.030638
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.596135720529
  N      -2.646265     -3.578222      2.408799
  C      -1.969827     -4.629489      1.644286
  C      -2.111393     -5.968652      2.327202
  N      -3.476823     -6.137695      2.823874
  C      -4.473378     -6.278059      1.762789
  C      -5.847998     -6.050720      2.359288
  N      -5.794819     -4.970750      3.347690
  Mo     -4.188712     -3.999913      4.018155
  N      -3.432665     -5.311068      5.393623
  C      -2.944231     -6.662913      5.122252
  C      -3.570420     -7.181135      3.848152
  H      -3.174161     -7.347060      5.949908
  H      -1.841767     -6.638587      5.052588
  H      -4.630140     -7.387474      4.041491
  H      -3.093762     -8.123266      3.520059
  H      -6.568032     -5.817074      1.557078
  H      -6.237600     -6.960764      2.853007
  H      -4.276737     -5.509978      1.002911
  H      -4.420689     -7.265886      1.267565
  H      -0.896499     -4.450499      1.498116
  H      -2.404421     -4.656653      0.627146
  H      -1.433778     -5.997192      3.190671
  H      -1.820968     -6.790973      1.645379
  C      -2.139267     -2.325281      2.237893
  C      -0.784628     -2.057103      1.898554
  C      -0.289383     -0.763443      1.780169
  C       1.150776     -0.607341      1.482433
  O       1.942365     -1.521356      1.293866
  C       1.710165      0.819829      1.405162
  O       2.056583      1.418568      0.438174
  F       1.855010      1.348680      2.666449
  C      -1.124449      0.370456      1.927755
  C      -2.457041      0.155524      2.194981
  C      -2.975269     -1.150180      2.365460
  C      -4.386340     -1.276295      2.501440
  O      -4.996110     -2.325577      2.825757
  C      -7.086847     -4.715167      3.897487
  C      -7.371042     -5.145535      5.198419
  C      -8.656636     -4.981122      5.743649
  C      -9.014824     -5.459244      7.106499
  O     -10.136104     -5.871615      7.394967
  C      -7.956852     -5.315685      8.191958
  O      -7.010846     -4.570975      8.182157
  F      -8.247541     -6.052829      9.291429
  C      -9.673725     -4.399195      4.962704
  C      -9.385184     -3.930318      3.691577
  C      -8.097597     -4.071044      3.143775
  C      -7.802375     -3.495908      1.812995
  O      -8.639319     -2.961099      1.098080
  C      -3.416040     -4.936384      6.737324
  C      -3.881289     -5.808233      7.729980
  C      -3.972073     -5.423243      9.074084
  C      -4.588774     -6.251539     10.123720
  O      -4.596562     -5.918461     11.315957
  C      -5.283145     -7.549522      9.727893
  O      -5.583721     -7.972104      8.641182
  F      -5.604306     -8.274862     10.838236
  C      -3.458097     -4.155290      9.464514
  C      -2.950914     -3.301800      8.516017
  C      -2.955498     -3.633733      7.132222
  C      -2.424480     -2.687720      6.208482
  O      -2.539128     -2.715575      4.949590
  H      -0.058341     -2.859561      1.785050
  H      -0.731569      1.381692      1.818746
  H      -3.146801      0.997541      2.284368
  H      -4.996132     -0.386030      2.257675
  H      -6.578252     -5.620452      5.777008
  H     -10.673456     -4.300988      5.386664
  H     -10.143825     -3.425106      3.091479
  H      -6.736501     -3.557661      1.498523
  H      -4.277592     -6.777438      7.441320
  H      -3.499560     -3.881099     10.517954
  H      -2.560981     -2.323529      8.807309
  H      -1.846094     -1.850800      6.643155
  N      -5.136803     -3.250492      5.259426
  N      -5.850141     -2.468924      6.093934
  H      -5.546696     -2.620172      7.067352
  H      -6.839277     -2.753576      6.042294
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.597249060928
  N      -2.648977     -3.579306      2.424934
  C      -1.967419     -4.631952      1.663149
  C      -2.123443     -5.971126      2.341146
  N      -3.491254     -6.132080      2.833717
  C      -4.483671     -6.270482      1.769412
  C      -5.858897     -6.045903      2.362451
  N      -5.807915     -4.967225      3.355385
  Mo     -4.204238     -4.003875      4.029149
  N      -3.457768     -5.304001      5.406195
  C      -2.967764     -6.656756      5.136331
  C      -3.587829     -7.176240      3.858794
  H      -3.203969     -7.340667      5.962725
  H      -1.864876     -6.631954      5.072651
  H      -4.647932     -7.386217      4.046006
  H      -3.106055     -8.116421      3.532543
  H      -6.574805     -5.808158      1.559005
  H      -6.249647     -6.957373      2.852063
  H      -4.283143     -5.500743      1.012005
  H      -4.428505     -7.258228      1.274192
  H      -0.891030     -4.456530      1.534318
  H      -2.389306     -4.653558      0.640942
  H      -1.448695     -6.009005      3.206510
  H      -1.839288     -6.794030      1.657412
  C      -2.147410     -2.326671      2.246862
  C      -0.792124     -2.062528      1.910213
  C      -0.294419     -0.769326      1.793454
  C       1.147548     -0.612132      1.510053
  O       1.940840     -1.523313      1.310854
  C       1.702072      0.817322      1.434149
  O       2.020672      1.429338      0.465294
  F       1.885370      1.327558      2.698030
  C      -1.130172      0.365181      1.937473
  C      -2.464886      0.152000      2.194702
  C      -2.985498     -1.153231      2.363184
  C      -4.394934     -1.285657      2.485696
  O      -5.006511     -2.336409      2.808915
  C      -7.107504     -4.701387      3.880593
  C      -7.401336     -5.102396      5.186643
  C      -8.695792     -4.948500      5.710028
  C      -9.057220     -5.414724      7.070069
  O     -10.193537     -5.765379      7.380765
  C      -7.975979     -5.322462      8.140272
  O      -7.016980     -4.594817      8.137906
  F      -8.264520     -6.087074      9.221191
  C      -9.712519     -4.394418      4.904365
  C      -9.413004     -3.949081      3.628880
  C      -8.114594     -4.081108      3.100120
  C      -7.808721     -3.516893      1.768880
  O      -8.645355     -3.008081      1.031997
  C      -3.430837     -4.924966      6.750959
  C      -3.876648     -5.799393      7.748788
  C      -3.902781     -5.435802      9.102229
  C      -4.488513     -6.274334     10.158053
  O      -4.448849     -5.967127     11.357506
  C      -5.197867     -7.561218      9.755986
  O      -5.515761     -7.964238      8.666830
  F      -5.497185     -8.307588     10.858476
  C      -3.375933     -4.172135      9.486960
  C      -2.903595     -3.308527      8.528503
  C      -2.949339     -3.630351      7.142756
  C      -2.426692     -2.686713      6.212062
  O      -2.556639     -2.717898      4.955200
  H      -0.067777     -2.867342      1.799738
  H      -0.735296      1.376445      1.831119
  H      -3.155487      0.993840      2.277432
  H      -5.006143     -0.398110      2.234747
  H      -6.609864     -5.558372      5.782548
  H     -10.719580     -4.303105      5.312563
  H     -10.170617     -3.467295      3.008253
  H      -6.735590     -3.553141      1.475495
  H      -4.286803     -6.765313      7.465730
  H      -3.377905     -3.909236     10.544270
  H      -2.500239     -2.334142      8.815447
  H      -1.837106     -1.852415      6.636927
  N      -5.158605     -3.236212      5.259529
  N      -5.858714     -2.453430      6.095792
  H      -5.552623     -2.607120      7.065459
  H      -6.851691     -2.721077      6.046299
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.598269512733
  N      -2.649966     -3.582443      2.434488
  C      -1.967164     -4.633747      1.672234
  C      -2.133329     -5.975325      2.342520
  N      -3.502221     -6.129997      2.836420
  C      -4.493182     -6.268572      1.769210
  C      -5.869434     -6.051795      2.360549
  N      -5.823314     -4.972664      3.356073
  Mo     -4.212489     -4.017286      4.032582
  N      -3.468779     -5.307573      5.412998
  C      -2.980101     -6.660719      5.139750
  C      -3.596282     -7.179139      3.859508
  H      -3.221365     -7.345751      5.964284
  H      -1.877180     -6.636862      5.079387
  H      -4.655641     -7.398371      4.040213
  H      -3.105488     -8.113154      3.529423
  H      -6.584278     -5.815860      1.556597
  H      -6.255229     -6.966300      2.848096
  H      -4.290965     -5.495813      1.015371
  H      -4.431073     -7.255608      1.273231
  H      -0.889004     -4.461178      1.556775
  H      -2.380293     -4.647238      0.646627
  H      -1.458675     -6.025599      3.207367
  H      -1.859369     -6.797281      1.653566
  C      -2.150691     -2.325265      2.254497
  C      -0.792951     -2.060934      1.929214
  C      -0.295639     -0.766837      1.809658
  C       1.145650     -0.604946      1.539739
  O       1.946135     -1.511550      1.343236
  C       1.693389      0.826362      1.454545
  O       1.984127      1.443633      0.480084
  F       1.910747      1.331021      2.715403
  C      -1.136585      0.364845      1.945896
  C      -2.471659      0.150897      2.197774
  C      -2.993412     -1.154729      2.365178
  C      -4.400309     -1.290369      2.491473
  O      -5.011293     -2.344176      2.809972
  C      -7.125438     -4.691448      3.863180
  C      -7.425858     -5.060867      5.176749
  C      -8.724259     -4.907305      5.688090
  C      -9.081344     -5.348823      7.053310
  O     -10.224553     -5.638398      7.398600
  C      -7.965058     -5.326755      8.097657
  O      -6.985068     -4.630947      8.091317
  F      -8.248906     -6.123673      9.156928
  C      -9.741911     -4.379445      4.861839
  C      -9.435470     -3.961373      3.580084
  C      -8.130261     -4.091274      3.061864
  C      -7.818475     -3.536580      1.730813
  O      -8.656500     -3.054392      0.975258
  C      -3.431823     -4.928671      6.758726
  C      -3.866804     -5.804552      7.760045
  C      -3.861237     -5.449809      9.117579
  C      -4.420158     -6.290918     10.185840
  O      -4.346377     -5.984338     11.384139
  C      -5.144056     -7.577747      9.806801
  O      -5.482862     -7.988743      8.727766
  F      -5.449943     -8.300866     10.922480
  C      -3.332339     -4.184546      9.494754
  C      -2.884358     -3.313967      8.530446
  C      -2.946943     -3.634049      7.145134
  C      -2.432129     -2.690382      6.208699
  O      -2.571691     -2.727654      4.954227
  H      -0.068294     -2.866040      1.826373
  H      -0.743677      1.376997      1.838319
  H      -3.163899      0.991893      2.275732
  H      -5.017282     -0.404467      2.249011
  H      -6.635364     -5.501814      5.784575
  H     -10.752204     -4.287266      5.261169
  H     -10.191789     -3.499113      2.943230
  H      -6.740630     -3.547881      1.453052
  H      -4.282062     -6.768549      7.480218
  H      -3.312862     -3.924768     10.552714
  H      -2.484129     -2.337161      8.813287
  H      -1.840265     -1.853274      6.624693
  N      -5.165824     -3.235469      5.255953
  N      -5.852192     -2.459760      6.095472
  H      -5.533502     -2.598321      7.063898
  H      -6.852507     -2.699499      6.053317
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.598909907759
  N      -2.651402     -3.585588      2.442027
  C      -1.962080     -4.634857      1.685707
  C      -2.139366     -5.978175      2.350167
  N      -3.511982     -6.126059      2.839149
  C      -4.495912     -6.262604      1.763118
  C      -5.876608     -6.055647      2.346568
  N      -5.840622     -4.980910      3.348069
  Mo     -4.224067     -4.032268      4.032925
  N      -3.484268     -5.313057      5.419148
  C      -3.000181     -6.667890      5.142336
  C      -3.610827     -7.181236      3.857906
  H      -3.249820     -7.354358      5.963158
  H      -1.897040     -6.648886      5.087701
  H      -4.670491     -7.405603      4.029186
  H      -3.113842     -8.110479      3.524336
  H      -6.588319     -5.820783      1.539868
  H      -6.258232     -6.974661      2.828539
  H      -4.288784     -5.484306      1.016312
  H      -4.423770     -7.246818      1.263094
  H      -0.881525     -4.464688      1.587161
  H      -2.361312     -4.644082      0.654516
  H      -1.468744     -6.038754      3.217382
  H      -1.871645     -6.799767      1.658614
  C      -2.152704     -2.326250      2.264338
  C      -0.793260     -2.060780      1.948954
  C      -0.298283     -0.765965      1.823030
  C       1.141768     -0.599251      1.560670
  O       1.951378     -1.502157      1.385389
  C       1.686888      0.832612      1.475114
  O       1.951988      1.459001      0.499464
  F       1.940118      1.323949      2.734322
  C      -1.144540      0.362588      1.950263
  C      -2.479449      0.146930      2.199897
  C      -3.000444     -1.159051      2.368892
  C      -4.407061     -1.296555      2.494690
  O      -5.016680     -2.352776      2.805378
  C      -7.142988     -4.691733      3.842648
  C      -7.450158     -5.049180      5.157623
  C      -8.746023     -4.878851      5.669079
  C      -9.095677     -5.290726      7.042509
  O     -10.242936     -5.505954      7.426471
  C      -7.950818     -5.328245      8.061017
  O      -6.951905     -4.662458      8.048221
  F      -8.226946     -6.157530      9.097801
  C      -9.761544     -4.358874      4.833167
  C      -9.451389     -3.963128      3.546087
  C      -8.144481     -4.100127      3.030521
  C      -7.827315     -3.552345      1.700348
  O      -8.663107     -3.083141      0.933263
  C      -3.436349     -4.934444      6.765771
  C      -3.857581     -5.811007      7.772804
  C      -3.833228     -5.456236      9.131090
  C      -4.354207     -6.304328     10.213157
  O      -4.243585     -5.999710     11.409069
  C      -5.088746     -7.591441      9.856580
  O      -5.442819     -8.011278      8.786426
  F      -5.374588     -8.306120     10.982693
  C      -3.304665     -4.188488      9.499333
  C      -2.876368     -3.315272      8.529177
  C      -2.952920     -3.636924      7.145270
  C      -2.448114     -2.692099      6.203709
  O      -2.593177     -2.735603      4.951188
  H      -0.067483     -2.865873      1.854412
  H      -0.754953      1.375413      1.837680
  H      -3.173761      0.986835      2.272347
  H      -5.028129     -0.411102      2.261099
  H      -6.662828     -5.490772      5.767226
  H     -10.770868     -4.255084      5.231502
  H     -10.204689     -3.507801      2.900824
  H      -6.746906     -3.552987      1.431849
  H      -4.273390     -6.776462      7.498868
  H      -3.267581     -3.928735     10.556705
  H      -2.480132     -2.335467      8.806601
  H      -1.859152     -1.849823      6.612914
  N      -5.176428     -3.233714      5.247361
  N      -5.851921     -2.462350      6.090041
  H      -5.520030     -2.576642      7.056456
  H      -6.856606     -2.683351      6.058988
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.599329339175
  N      -2.649635     -3.588025      2.447651
  C      -1.949377     -4.637191      1.705117
  C      -2.138926     -5.980423      2.367295
  N      -3.518079     -6.120933      2.843352
  C      -4.489704     -6.253406      1.753475
  C      -5.877761     -6.055800      2.322705
  N      -5.855636     -4.987823      3.330490
  Mo     -4.235664     -4.045384      4.030649
  N      -3.501758     -5.319494      5.425247
  C      -3.027590     -6.678029      5.146584
  C      -3.630721     -7.182073      3.855803
  H      -3.290507     -7.365533      5.962252
  H      -1.924033     -6.669114      5.101571
  H      -4.692436     -7.404541      4.014941
  H      -3.132834     -8.110004      3.520416
  H      -6.583471     -5.821496      1.510359
  H      -6.258100     -6.979730      2.796554
  H      -4.274881     -5.468386      1.015923
  H      -4.406043     -7.233399      1.247464
  H      -0.866478     -4.470124      1.625066
  H      -2.330146     -4.648020      0.666728
  H      -1.477095     -6.046533      3.240691
  H      -1.871402     -6.803336      1.677623
  C      -2.150585     -2.327993      2.273647
  C      -0.790211     -2.059942      1.965222
  C      -0.298738     -0.764491      1.832554
  C       1.140664     -0.593403      1.574168
  O       1.956541     -1.493400      1.415137
  C       1.681436      0.838616      1.472871
  O       1.912379      1.466381      0.489621
  F       1.983408      1.325223      2.722624
  C      -1.149441      0.361174      1.951328
  C      -2.484082      0.142599      2.200352
  C      -3.002506     -1.163716      2.372487
  C      -4.410707     -1.300944      2.495011
  O      -5.019025     -2.358881      2.797157
  C      -7.156524     -4.697780      3.821409
  C      -7.465993     -5.057734      5.135245
  C      -8.754785     -4.864814      5.656893
  C      -9.095257     -5.248363      7.040401
  O     -10.240886     -5.417574      7.451885
  C      -7.931903     -5.331952      8.037619
  O      -6.919625     -4.688227      8.020087
  F      -8.203519     -6.184490      9.057017
  C      -9.767290     -4.334822      4.823729
  C      -9.458908     -3.950164      3.532874
  C      -8.155610     -4.099857      3.011482
  C      -7.837230     -3.555296      1.681041
  O      -8.670471     -3.084692      0.912490
  C      -3.444188     -4.941785      6.772019
  C      -3.848618     -5.820764      7.784726
  C      -3.821482     -5.460285      9.141651
  C      -4.308097     -6.316422     10.234430
  O      -4.165763     -6.014494     11.427506
  C      -5.035908     -7.611844      9.895998
  O      -5.402328     -8.040451      8.833628
  F      -5.303761     -8.318957     11.031339
  C      -3.303369     -4.186403      9.502678
  C      -2.887556     -3.312970      8.528227
  C      -2.967791     -3.639325      7.145881
  C      -2.472270     -2.692217      6.201994
  O      -2.616475     -2.739824      4.949733
  H      -0.062217     -2.864023      1.878767
  H      -0.763515      1.374714      1.832437
  H      -3.180798      0.980760      2.267865
  H      -5.032614     -0.414144      2.268215
  H      -6.680686     -5.510014      5.738470
  H     -10.771817     -4.213110      5.229108
  H     -10.209930     -3.489853      2.888402
  H      -6.756610     -3.559278      1.412906
  H      -4.257348     -6.790888      7.516776
  H      -3.260338     -3.923430     10.558968
  H      -2.498459     -2.329035      8.800972
  H      -1.892499     -1.842821      6.609429
  N      -5.189084     -3.232174      5.235744
  N      -5.860456     -2.463262      6.081000
  H      -5.516951     -2.554165      7.044029
  H      -6.865541     -2.682532      6.062076
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.599632911692
  N      -2.646642     -3.589343      2.451754
  C      -1.932040     -4.640960      1.729449
  C      -2.135845     -5.982146      2.392974
  N      -3.523033     -6.114200      2.850074
  C      -4.477990     -6.239044      1.742669
  C      -5.875176     -6.048531      2.292189
  N      -5.867838     -4.991281      3.308905
  Mo     -4.247139     -4.056763      4.029680
  N      -3.521038     -5.326576      5.433401
  C      -3.061498     -6.690709      5.153719
  C      -3.656316     -7.181152      3.854631
  H      -3.342052     -7.379370      5.962080
  H      -1.957545     -6.696544      5.121625
  H      -4.721419     -7.394870      4.000992
  H      -3.163188     -8.111157      3.518238
  H      -6.570775     -5.810066      1.471875
  H      -6.259585     -6.977800      2.752787
  H      -4.252328     -5.446134      1.016898
  H      -4.383229     -7.213555      1.228682
  H      -0.846908     -4.478060      1.670116
  H      -2.290177     -4.657895      0.682827
  H      -1.486134     -6.049930      3.275182
  H      -1.864309     -6.808180      1.709050
  C      -2.148007     -2.330005      2.279401
  C      -0.787771     -2.059266      1.971742
  C      -0.299822     -0.763441      1.833985
  C       1.139498     -0.589130      1.574955
  O       1.959071     -1.487267      1.427504
  C       1.677341      0.842809      1.462028
  O       1.858190      1.480364      0.474498
  F       2.043741      1.315157      2.699101
  C      -1.152778      0.360310      1.949211
  C      -2.487104      0.138454      2.199493
  C      -3.002171     -1.167942      2.374470
  C      -4.412628     -1.304026      2.492485
  O      -5.019357     -2.363358      2.786686
  C      -7.167850     -4.705751      3.800076
  C      -7.478474     -5.077097      5.110817
  C      -8.759945     -4.865107      5.643659
  C      -9.094228     -5.231423      7.033735
  O     -10.239411     -5.354972      7.463264
  C      -7.923345     -5.343598      8.017932
  O      -6.902622     -4.712954      8.001724
  F      -8.194807     -6.208628      9.027030
  C      -9.767925     -4.314938      4.819248
  C      -9.462342     -3.930816      3.527237
  C      -8.164241     -4.093023      2.998620
  C      -7.844860     -3.546350      1.668664
  O      -8.674968     -3.066723      0.903414
  C      -3.453351     -4.948356      6.779715
  C      -3.836127     -5.830212      7.799486
  C      -3.804556     -5.464323      9.154576
  C      -4.254959     -6.329743     10.257042
  O      -4.101507     -6.019752     11.446621
  C      -4.982378     -7.628515      9.933913
  O      -5.356620     -8.065850      8.877497
  F      -5.235883     -8.329648     11.076553
  C      -3.302038     -4.182610      9.508669
  C      -2.901150     -3.308742      8.529218
  C      -2.985404     -3.640497      7.148411
  C      -2.498662     -2.691584      6.203467
  O      -2.637818     -2.742867      4.950454
  H      -0.057615     -2.861872      1.889205
  H      -0.769815      1.374466      1.824862
  H      -3.186326      0.974132      2.264537
  H      -5.032581     -0.414893      2.268426
  H      -6.695092     -5.544366      5.705173
  H     -10.767036     -4.176878      5.233153
  H     -10.210929     -3.458722      2.888301
  H      -6.764616     -3.558659      1.398684
  H      -4.234466     -6.806505      7.539603
  H      -3.254406     -3.916232     10.563944
  H      -2.518775     -2.320614      8.796538
  H      -1.928909     -1.835677      6.611460
  N      -5.204200     -3.232228      5.224023
  N      -5.877556     -2.464508      6.070954
  H      -5.525810     -2.537914      7.030267
  H      -6.880011     -2.696181      6.061751
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.599873600673
  N      -2.642245     -3.588750      2.457770
  C      -1.912253     -4.645316      1.759784
  C      -2.133063     -5.982508      2.427314
  N      -3.528980     -6.104834      2.861929
  C      -4.465033     -6.219269      1.735770
  C      -5.871569     -6.032500      2.262638
  N      -5.877358     -4.988190      3.289928
  Mo     -4.256805     -4.064266      4.033680
  N      -3.540054     -5.332071      5.446502
  C      -3.101060     -6.703735      5.166499
  C      -3.687460     -7.177078      3.857421
  H      -3.404177     -7.392934      5.965779
  H      -1.997095     -6.729429      5.150215
  H      -4.756904     -7.376413      3.990895
  H      -3.203917     -8.111691      3.520149
  H      -6.553534     -5.784878      1.433112
  H      -6.265222     -6.966742      2.705861
  H      -4.226169     -5.418518      1.023073
  H      -4.360646     -7.188067      1.213519
  H      -0.825154     -4.487452      1.722918
  H      -2.245291     -4.670824      0.704875
  H      -1.497610     -6.049385      3.319862
  H      -1.855395     -6.813349      1.752071
  C      -2.144823     -2.330915      2.282545
  C      -0.785757     -2.058601      1.968551
  C      -0.300288     -0.762814      1.826308
  C       1.139117     -0.587853      1.562619
  O       1.958832     -1.485889      1.417387
  C       1.675170      0.843435      1.437103
  O       1.790142      1.495978      0.449111
  F       2.130371      1.292431      2.652000
  C      -1.152687      0.360861      1.942868
  C      -2.486390      0.136910      2.197443
  C      -2.998780     -1.169278      2.375787
  C      -4.410978     -1.303252      2.491908
  O      -5.016768     -2.362984      2.781389
  C      -7.177920     -4.707975      3.780450
  C      -7.490803     -5.090614      5.087659
  C      -8.767980     -4.867878      5.626370
  C      -9.099573     -5.225526      7.019951
  O     -10.244583     -5.331949      7.455537
  C      -7.926553     -5.369709      7.993235
  O      -6.898395     -4.749842      7.984665
  F      -8.202515     -6.246838      8.990912
  C      -9.771409     -4.300614      4.809298
  C      -9.466385     -3.911947      3.517991
  C      -8.171483     -4.081862      2.986209
  C      -7.849737     -3.531671      1.656906
  O      -8.676895     -3.044609      0.894293
  C      -3.462067     -4.951522      6.791219
  C      -3.826547     -5.833847      7.818522
  C      -3.790296     -5.462410      9.171357
  C      -4.217089     -6.332976     10.280496
  O      -4.030458     -6.030890     11.467431
  C      -4.924273     -7.644289      9.966961
  O      -5.306537     -8.088050      8.915574
  F      -5.139558     -8.355374     11.111704
  C      -3.299311     -4.174777      9.519406
  C      -2.911551     -3.301744      8.534561
  C      -3.000561     -3.639080      7.155097
  C      -2.520315     -2.689967      6.209389
  O      -2.653565     -2.744428      4.955310
  H      -0.054421     -2.859969      1.884713
  H      -0.771319      1.375073      1.813291
  H      -3.187491      0.970656      2.262424
  H      -5.027154     -0.411024      2.268676
  H      -6.709284     -5.568613      5.676704
  H     -10.767057     -4.152361      5.228424
  H     -10.212497     -3.429233      2.883960
  H      -6.769435     -3.549812      1.387214
  H      -4.217328     -6.815241      7.567793
  H      -3.248920     -3.904630     10.573626
  H      -2.533732     -2.310180      8.795943
  H      -1.959374     -1.828693      6.618472
  N      -5.218911     -3.233393      5.218939
  N      -5.898382     -2.470081      6.068920
  H      -5.540877     -2.538901      7.025059
  H      -6.895235     -2.725370      6.066040
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.600127714318
  N      -2.636241     -3.585379      2.462813
  C      -1.891512     -4.648685      1.790343
  C      -2.130018     -5.980395      2.463727
  N      -3.534134     -6.094067      2.874735
  C      -4.451694     -6.197144      1.731331
  C      -5.866337     -6.009504      2.236374
  N      -5.881063     -4.977951      3.274675
  Mo     -4.261980     -4.065897      4.039600
  N      -3.554232     -5.335591      5.459419
  C      -3.138631     -6.714990      5.180000
  C      -3.717552     -7.170537      3.861041
  H      -3.466724     -7.403335      5.969987
  H      -2.035338     -6.762911      5.180363
  H      -4.791308     -7.353054      3.983590
  H      -3.246191     -8.110760      3.522544
  H      -6.532873     -5.748774      1.398124
  H      -6.273127     -6.947267      2.660490
  H      -4.198888     -5.390305      1.030691
  H      -4.340590     -7.161387      1.202628
  H      -0.803150     -4.495179      1.776050
  H      -2.199772     -4.683605      0.728202
  H      -1.509780     -6.043662      3.367159
  H      -1.844243     -6.816979      1.799258
  C      -2.140994     -2.329324      2.280108
  C      -0.783665     -2.057027      1.955075
  C      -0.299122     -0.761699      1.808714
  C       1.141219     -0.589056      1.542102
  O       1.958852     -1.488935      1.397611
  C       1.676618      0.840946      1.402848
  O       1.726175      1.507581      0.418301
  F       2.218681      1.268144      2.588126
  C      -1.148807      0.363631      1.928692
  C      -2.481586      0.139458      2.189740
  C      -2.992684     -1.166082      2.373019
  C      -4.405302     -1.297377      2.492949
  O      -5.010894     -2.355957      2.783769
  C      -7.182607     -4.705357      3.767267
  C      -7.495337     -5.100346      5.071616
  C      -8.772967     -4.883051      5.611252
  C      -9.107526     -5.250208      7.002851
  O     -10.255557     -5.355320      7.431479
  C      -7.942214     -5.397263      7.980061
  O      -6.913331     -4.776990      7.982998
  F      -8.224629     -6.274291      8.976367
  C      -9.775519     -4.306682      4.800254
  C      -9.470857     -3.904791      3.512434
  C      -8.176307     -4.070180      2.980436
  C      -7.853712     -3.506827      1.655362
  O      -8.681125     -3.015651      0.896499
  C      -3.467237     -4.952860      6.801235
  C      -3.814748     -5.836939      7.834283
  C      -3.769434     -5.464511      9.185685
  C      -4.177826     -6.340937     10.297967
  O      -3.995747     -6.031093     11.483591
  C      -4.880930     -7.654741      9.988999
  O      -5.270656     -8.099659      8.940500
  F      -5.091028     -8.364439     11.135851
  C      -3.289295     -4.171791      9.530500
  C      -2.915689     -3.297428      8.541651
  C      -3.009929     -3.637417      7.162664
  C      -2.533066     -2.688350      6.217155
  O      -2.660697     -2.744222      4.961752
  H      -0.052286     -2.857527      1.866002
  H      -0.767520      1.377122      1.794416
  H      -3.183559      0.972220      2.255979
  H      -5.017395     -0.402143      2.269872
  H      -6.713569     -5.582264      5.657753
  H     -10.771040     -4.161425      5.220802
  H     -10.217001     -3.414814      2.884095
  H      -6.772684     -3.519529      1.388446
  H      -4.198738     -6.822636      7.590923
  H      -3.234609     -3.900786     10.584263
  H      -2.541835     -2.303247      8.798681
  H      -1.977539     -1.824265      6.627788
  N      -5.230332     -3.236960      5.219272
  N      -5.921578     -2.480886      6.070276
  H      -5.561264     -2.548706      7.024154
  H      -6.911808     -2.762090      6.069655
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.600436801685
  N      -2.628687     -3.580040      2.468771
  C      -1.868978     -4.651745      1.824296
  C      -2.129356     -5.976430      2.503662
  N      -3.541648     -6.081016      2.889016
  C      -4.440340     -6.170125      1.729024
  C      -5.862172     -5.976464      2.212187
  N      -5.881724     -4.960720      3.265631
  Mo     -4.263965     -4.063027      4.049198
  N      -3.565606     -5.337692      5.474043
  C      -3.178520     -6.725738      5.195181
  C      -3.750209     -7.161490      3.865528
  H      -3.537074     -7.411157      5.974318
  H      -2.076957     -6.800728      5.214435
  H      -4.828114     -7.325778      3.977824
  H      -3.292586     -8.107396      3.524546
  H      -6.509972     -5.695189      1.365958
  H      -6.287249     -6.916427      2.612764
  H      -4.170906     -5.358468      1.040587
  H      -4.325625     -7.130770      1.195024
  H      -0.779939     -4.502697      1.837607
  H      -2.149193     -4.695509      0.754895
  H      -1.526666     -6.035631      3.419117
  H      -1.834740     -6.819744      1.851722
  C      -2.136579     -2.326268      2.273507
  C      -0.781668     -2.055594      1.932496
  C      -0.296478     -0.761214      1.781473
  C       1.145542     -0.594005      1.514346
  O       1.959575     -1.497519      1.372595
  C       1.682815      0.833790      1.362108
  O       1.663609      1.516782      0.387087
  F       2.312751      1.237422      2.509716
  C      -1.141505      0.367318      1.907092
  C      -2.472809      0.145007      2.177519
  C      -2.984281     -1.159343      2.367760
  C      -4.395787     -1.287316      2.497908
  O      -5.002464     -2.343054      2.795040
  C      -7.185144     -4.695648      3.759004
  C      -7.497855     -5.100735      5.060756
  C      -8.780156     -4.900665      5.595050
  C      -9.121504     -5.291117      6.979442
  O     -10.273772     -5.416404      7.391869
  C      -7.967240     -5.436448      7.965711
  O      -6.939273     -4.813244      7.982991
  F      -8.257548     -6.314680      8.959185
  C      -9.784800     -4.325344      4.785774
  C      -9.478528     -3.907572      3.503149
  C      -8.180655     -4.058966      2.975498
  C      -7.856500     -3.477072      1.657930
  O      -8.685813     -2.987499      0.900203
  C      -3.470438     -4.951562      6.812036
  C      -3.806845     -5.834819      7.851033
  C      -3.749790     -5.461971      9.201110
  C      -4.149721     -6.339893     10.315511
  O      -3.966175     -6.027109     11.500154
  C      -4.843254     -7.659005     10.009922
  O      -5.239172     -8.105523      8.964282
  F      -5.033295     -8.375185     11.156349
  C      -3.273600     -4.166568      9.542537
  C      -2.912572     -3.292105      8.549387
  C      -3.014080     -3.634009      7.170781
  C      -2.537184     -2.686557      6.224782
  O      -2.660148     -2.744185      4.968472
  H      -0.051597     -2.855790      1.834238
  H      -0.759026      1.379328      1.768161
  H      -3.174283      0.978240      2.246402
  H      -5.004393     -0.389276      2.275987
  H      -6.715081     -5.579820      5.648115
  H     -10.783760     -4.193793      5.202452
  H     -10.226297     -3.416043      2.878129
  H      -6.773552     -3.473401      1.398707
  H      -4.189600     -6.822633      7.615462
  H      -3.212690     -3.895018     10.595768
  H      -2.540417     -2.296110      8.801637
  H      -1.982215     -1.822136      6.635393
  N      -5.238197     -3.242533      5.227298
  N      -5.944955     -2.500113      6.080075
  H      -5.582290     -2.570742      7.032779
  H      -6.926690     -2.810632      6.079776
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6661.846624638873
  N      -2.620585     -3.574395      2.477609
  C      -1.846208     -4.653143      1.860676
  C      -2.129243     -5.971655      2.543124
  N      -3.549229     -6.067092      2.902609
  C      -4.428568     -6.142395      1.726428
  C      -5.857161     -5.943181      2.187836
  N      -5.882650     -4.944222      3.257313
  Mo     -4.267020     -4.060061      4.059100
  N      -3.578640     -5.339129      5.488100
  C      -3.219574     -6.734974      5.209245
  C      -3.782175     -7.151802      3.868884
  H      -3.608965     -7.416244      5.977189
  H      -2.120774     -6.836496      5.247598
  H      -4.863569     -7.300511      3.969238
  H      -3.335493     -8.101807      3.525328
  H      -6.486211     -5.641206      1.334762
  H      -6.298920     -6.885010      2.564851
  H      -4.142451     -5.326250      1.050382
  H      -4.309830     -7.099610      1.187603
  H      -0.757321     -4.508021      1.904374
  H      -2.096763     -4.703734      0.784398
  H      -1.544931     -6.028771      3.470451
  H      -1.826728     -6.820819      1.902563
  C      -2.131487     -2.322878      2.270857
  C      -0.779568     -2.054046      1.913141
  C      -0.293676     -0.760714      1.756530
  C       1.148351     -0.599318      1.482168
  O       1.957637     -1.506558      1.337596
  C       1.689193      0.825866      1.319509
  O       1.597623      1.530160      0.363369
  F       2.419208      1.195461      2.416335
  C      -1.134094      0.370737      1.889779
  C      -2.463663      0.150532      2.170247
  C      -2.976040     -1.152678      2.366518
  C      -4.386431     -1.277658      2.505068
  O      -4.994765     -2.330880      2.806325
  C      -7.188005     -4.687007      3.750033
  C      -7.500923     -5.101956      5.048983
  C      -8.787002     -4.917820      5.579139
  C      -9.132233     -5.328085      6.957134
  O     -10.286876     -5.469305      7.358469
  C      -7.985080     -5.474037      7.949444
  O      -6.957639     -4.849480      7.977974
  F      -8.280206     -6.357340      8.937405
  C      -9.794276     -4.345396      4.770702
  C      -9.486964     -3.914407      3.492648
  C      -8.185826     -4.051110      2.968712
  C      -7.861058     -3.450843      1.659316
  O      -8.692549     -2.964660      0.901695
  C      -3.475586     -4.950808      6.822729
  C      -3.801279     -5.833550      7.866955
  C      -3.734158     -5.459912      9.215796
  C      -4.123280     -6.339342     10.332963
  O      -3.937997     -6.022592     11.516244
  C      -4.805737     -7.665191     10.032838
  O      -5.207276     -8.115313      8.990911
  F      -4.979011     -8.383472     11.180611
  C      -3.261601     -4.161906      9.553582
  C      -2.911607     -3.287676      8.556663
  C      -3.019510     -3.631332      7.178563
  C      -2.542228     -2.685222      6.231844
  O      -2.661947     -2.744219      4.974805
  H      -0.051575     -2.854440      1.804339
  H      -0.750806      1.381335      1.745589
  H      -3.164061      0.984718      2.242076
  H      -4.992582     -0.377277      2.285315
  H      -6.716928     -5.578288      5.636866
  H     -10.796234     -4.226845      5.183814
  H     -10.236787     -3.423174      2.869992
  H      -6.776395     -3.428403      1.408405
  H      -4.182684     -6.823247      7.638194
  H      -3.194290     -3.889640     10.606172
  H      -2.541400     -2.289928      8.804609
  H      -1.987428     -1.820548      6.641968
  N      -5.246597     -3.245904      5.235017
  N      -5.967213     -2.517982      6.089482
  H      -5.601220     -2.584615      7.040709
  H      -6.940842     -2.853615      6.091471
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.600890681002
  N      -2.612563     -3.568689      2.486949
  C      -1.823974     -4.654247      1.898098
  C      -2.129718     -5.966520      2.583095
  N      -3.556868     -6.052751      2.916499
  C      -4.416364     -6.114253      1.724467
  C      -5.851327     -5.909200      2.163884
  N      -5.883185     -4.927380      3.249165
  Mo     -4.270103     -4.056841      4.069462
  N      -3.591822     -5.340481      5.502331
  C      -3.261179     -6.743554      5.223056
  C      -3.814197     -7.141431      3.872117
  H      -3.681196     -7.419824      5.979244
  H      -2.166131     -6.871736      5.280363
  H      -4.898737     -7.274383      3.960494
  H      -3.378495     -8.095341      3.525818
  H      -6.461200     -5.586554      1.304613
  H      -6.309414     -6.852347      2.516891
  H      -4.113677     -5.293815      1.061201
  H      -4.293474     -7.068019      1.180905
  H      -0.736140     -4.512793      1.972284
  H      -2.044624     -4.711768      0.815797
  H      -1.564106     -6.021396      3.521981
  H      -1.819497     -6.821502      1.954133
  C      -2.126404     -2.319588      2.268678
  C      -0.777693     -2.052851      1.894104
  C      -0.291019     -0.760656      1.731625
  C       1.150922     -0.605331      1.449703
  O       1.955274     -1.516423      1.302378
  C       1.695374      0.817074      1.276118
  O       1.533695      1.543041      0.345226
  F       2.520494      1.152426      2.312975
  C      -1.126584      0.373839      1.872402
  C      -2.454335      0.155960      2.163114
  C      -2.967706     -1.146011      2.365648
  C      -4.376961     -1.267815      2.512749
  O      -4.987014     -2.318453      2.818220
  C      -7.190562     -4.678235      3.740969
  C      -7.503677     -5.103201      5.037000
  C      -8.793443     -4.935319      5.562770
  C      -9.142377     -5.365623      6.934043
  O     -10.299175     -5.523049      7.323847
  C      -8.002521     -5.512120      7.932573
  O      -6.975814     -4.886066      7.972639
  F      -8.302469     -6.400603      8.914842
  C      -9.803340     -4.365948      4.755065
  C      -9.495072     -3.921571      3.481761
  C      -8.190725     -4.043280      2.961774
  C      -7.865562     -3.424559      1.660844
  O      -8.699156     -2.941876      0.903199
  C      -3.480813     -4.950219      6.833546
  C      -3.795852     -5.832393      7.882884
  C      -3.718554     -5.457974      9.230405
  C      -4.097002     -6.338821     10.350248
  O      -3.909911     -6.018237     11.532171
  C      -4.768640     -7.671096     10.055449
  O      -5.175975     -8.124678      9.017298
  F      -4.925186     -8.391366     11.204384
  C      -3.249392     -4.157488      9.564608
  C      -2.910341     -3.283562      8.564023
  C      -3.024764     -3.628889      7.186451
  C      -2.546884     -2.684117      6.239052
  O      -2.663383     -2.744261      4.981240
  H      -0.052069     -2.853559      1.774739
  H      -0.742444      1.382943      1.722727
  H      -3.153528      0.991205      2.237838
  H      -4.980554     -0.365044      2.295161
  H      -6.718465     -5.576680      5.625472
  H     -10.808225     -4.260635      5.164380
  H     -10.247003     -3.430769      2.861444
  H      -6.779493     -3.383240      1.418625
  H      -4.176019     -6.823873      7.660907
  H      -3.175587     -3.884534     10.616519
  H      -2.541917     -2.284155      8.807705
  H      -1.992347     -1.819577      6.648840
  N      -5.254991     -3.249092      5.243169
  N      -5.989572     -2.535974      6.098998
  H      -5.620490     -2.598464      7.048808
  H      -6.954367     -2.896722      6.103075
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.601153162230
  N      -2.609357     -3.561379      2.491655
  C      -1.818954     -4.646955      1.904057
  C      -2.125633     -5.958487      2.588273
  N      -3.553132     -6.048227      2.918845
  C      -4.414322     -6.110282      1.729028
  C      -5.848358     -5.898292      2.170841
  N      -5.876115     -4.918565      3.260283
  Mo     -4.262709     -4.046568      4.075106
  N      -3.585536     -5.337280      5.504808
  C      -3.256643     -6.740249      5.226539
  C      -3.807195     -7.137862      3.874267
  H      -3.683454     -7.413970      5.981890
  H      -2.162293     -6.871524      5.287234
  H      -4.891267     -7.275783      3.961205
  H      -3.367245     -8.089354      3.526711
  H      -6.455514     -5.568200      1.312760
  H      -6.311359     -6.839179      2.521902
  H      -4.109918     -5.294087      1.061274
  H      -4.296368     -7.067187      1.189809
  H      -0.732027     -4.501598      1.985257
  H      -2.035684     -4.703427      0.821069
  H      -1.564272     -6.011249      3.529679
  H      -1.811487     -6.813787      1.961510
  C      -2.123734     -2.313172      2.267085
  C      -0.777786     -2.049156      1.881115
  C      -0.288857     -0.757955      1.713093
  C       1.150745     -0.610883      1.415954
  O       1.947361     -1.528069      1.262649
  C       1.703813      0.807378      1.231175
  O       1.539501      1.529508      0.297535
  F       2.541862      1.142372      2.257419
  C      -1.121016      0.378828      1.860922
  C      -2.446932      0.164392      2.161135
  C      -2.962471     -1.136728      2.368245
  C      -4.368923     -1.257131      2.527799
  O      -4.980739     -2.305502      2.840167
  C      -7.184552     -4.672552      3.751531
  C      -7.499887     -5.101333      5.045590
  C      -8.794290     -4.947099      5.564468
  C      -9.148627     -5.396089      6.927876
  O     -10.305012     -5.588576      7.302411
  C      -8.014451     -5.521082      7.938099
  O      -6.994022     -4.885790      7.978636
  F      -8.313723     -6.405715      8.924004
  C      -9.805624     -4.385013      4.752856
  C      -9.493666     -3.932623      3.483783
  C      -8.185536     -4.042395      2.969151
  C      -7.859165     -3.413240      1.674705
  O      -8.693007     -2.931851      0.915752
  C      -3.480040     -4.948049      6.835596
  C      -3.802185     -5.831469      7.881351
  C      -3.732240     -5.459330      9.229899
  C      -4.123536     -6.339283     10.345285
  O      -3.948756     -6.020070     11.529246
  C      -4.795021     -7.670981     10.043277
  O      -5.201757     -8.118354      9.002666
  F      -4.950585     -8.397408     11.188038
  C      -3.260815     -4.160424      9.568029
  C      -2.913981     -3.285798      8.570552
  C      -3.022939     -3.628168      7.191902
  C      -2.538715     -2.683837      6.246291
  O      -2.654582     -2.742768      4.988731
  H      -0.055744     -2.851734      1.752779
  H      -0.735932      1.386589      1.709028
  H      -3.142156      1.003282      2.240318
  H      -4.974960     -0.354560      2.316858
  H      -6.714911     -5.571203      5.636985
  H     -10.814106     -4.291912      5.155952
  H     -10.246127     -3.445209      2.861494
  H      -6.772426     -3.361308      1.437621
  H      -4.181982     -6.821901      7.654103
  H      -3.191072     -3.889065     10.620588
  H      -2.545246     -2.287427      8.817803
  H      -1.978743     -1.822595      6.656370
  N      -5.247356     -3.248992      5.256551
  N      -5.989375     -2.548042      6.113347
  H      -5.621549     -2.608392      7.064841
  H      -6.953200     -2.910957      6.114621
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.601484505278
  N      -2.599867     -3.554858      2.501145
  C      -1.806155     -4.640392      1.917448
  C      -2.120165     -5.952928      2.593619
  N      -3.548833     -6.044247      2.916504
  C      -4.410611     -6.104398      1.728715
  C      -5.843684     -5.884531      2.173582
  N      -5.868303     -4.911616      3.272419
  Mo     -4.256359     -4.034664      4.078266
  N      -3.585573     -5.334612      5.503169
  C      -3.258178     -6.737763      5.224875
  C      -3.802483     -7.135519      3.870329
  H      -3.694630     -7.408121      5.977724
  H      -2.164841     -6.873154      5.290233
  H      -4.885802     -7.282996      3.949417
  H      -3.352607     -8.082295      3.522271
  H      -6.447956     -5.542378      1.318683
  H      -6.311263     -6.823519      2.521460
  H      -4.101900     -5.293887      1.055736
  H      -4.300293     -7.065002      1.194167
  H      -0.721161     -4.493636      2.019211
  H      -2.008745     -4.690924      0.831580
  H      -1.568662     -6.009140      3.540518
  H      -1.801955     -6.807072      1.967203
  C      -2.114450     -2.307464      2.270761
  C      -0.772717     -2.044377      1.869408
  C      -0.283144     -0.753866      1.694017
  C       1.150391     -0.612944      1.369764
  O       1.939273     -1.534782      1.203366
  C       1.710203      0.801245      1.171211
  O       1.542680      1.517577      0.233594
  F       2.555384      1.141028      2.189733
  C      -1.112860      0.382959      1.853493
  C      -2.435331      0.170730      2.168221
  C      -2.952332     -1.129393      2.379653
  C      -4.356440     -1.248240      2.547366
  O      -4.972651     -2.295512      2.858131
  C      -7.177917     -4.670972      3.762026
  C      -7.494837     -5.110025      5.051417
  C      -8.790769     -4.965286      5.570586
  C      -9.142628     -5.429627      6.927924
  O     -10.294974     -5.647057      7.300871
  C      -8.003344     -5.533024      7.941268
  O      -6.990100     -4.887574      7.972716
  F      -8.290022     -6.420776      8.927689
  C      -9.803904     -4.405760      4.758555
  C      -9.490268     -3.944144      3.494005
  C      -8.179936     -4.041665      2.979702
  C      -7.855310     -3.398321      1.694302
  O      -8.689697     -2.913152      0.937137
  C      -3.489353     -4.948193      6.836696
  C      -3.824001     -5.830418      7.879074
  C      -3.767671     -5.457112      9.228700
  C      -4.170162     -6.333045     10.342359
  O      -4.009119     -6.011016     11.527352
  C      -4.827392     -7.673263     10.038475
  O      -5.222617     -8.125290      8.996065
  F      -4.979723     -8.399237     11.183406
  C      -3.292797     -4.160095      9.568658
  C      -2.929929     -3.288379      8.574495
  C      -3.028904     -3.630195      7.195490
  C      -2.533753     -2.688430      6.251656
  O      -2.648899     -2.746496      4.994376
  H      -0.054745     -2.848191      1.727826
  H      -0.728308      1.390461      1.699424
  H      -3.125170      1.013503      2.254454
  H      -4.966681     -0.346614      2.345121
  H      -6.709433     -5.582901      5.639473
  H     -10.814055     -4.321789      5.159517
  H     -10.243452     -3.457580      2.871691
  H      -6.768652     -3.336517      1.458806
  H      -4.204313     -6.819069      7.645805
  H      -3.230212     -3.887336     10.621359
  H      -2.558560     -2.291842      8.825466
  H      -1.966207     -1.831858      6.661556
  N      -5.238333     -3.241454      5.266218
  N      -5.986019     -2.558150      6.126590
  H      -5.615522     -2.598707      7.078582
  H      -6.947904     -2.925047      6.133402
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6663.752662623531
  N      -2.594268     -3.552866      2.505032
  C      -1.799242     -4.638285      1.923672
  C      -2.117299     -5.952057      2.595290
  N      -3.546249     -6.042597      2.915672
  C      -4.407540     -6.100470      1.727978
  C      -5.840667     -5.880012      2.173204
  N      -5.865993     -4.910465      3.275631
  Mo     -4.255220     -4.030537      4.078519
  N      -3.589853     -5.334079      5.502715
  C      -3.262093     -6.737109      5.224703
  C      -3.802132     -7.134627      3.868662
  H      -3.701391     -7.407062      5.976120
  H      -2.169064     -6.873395      5.292477
  H      -4.885151     -7.285567      3.942196
  H      -3.347801     -8.079765      3.521551
  H      -6.444831     -5.534028      1.319827
  H      -6.308235     -6.819483      2.519749
  H      -4.096711     -5.290894      1.054737
  H      -4.299649     -7.061270      1.193078
  H      -0.714824     -4.493058      2.035701
  H      -1.993936     -4.685659      0.836268
  H      -1.568706     -6.011791      3.543570
  H      -1.798970     -6.805113      1.967507
  C      -2.108346     -2.306496      2.273564
  C      -0.769707     -2.043472      1.861802
  C      -0.280741     -0.752945      1.684491
  C       1.148562     -0.611259      1.344185
  O       1.936064     -1.532298      1.166754
  C       1.708319      0.803077      1.149258
  O       1.546889      1.518466      0.209937
  F       2.549919      1.141580      2.171172
  C      -1.108520      0.383390      1.853731
  C      -2.428840      0.171373      2.177764
  C      -2.945656     -1.128610      2.389195
  C      -4.349783     -1.246493      2.556282
  O      -4.968095     -2.295145      2.859995
  C      -7.176212     -4.671697      3.764197
  C      -7.493304     -5.115778      5.051453
  C      -8.788456     -4.971596      5.573991
  C      -9.136280     -5.434335      6.932604
  O     -10.285862     -5.656686      7.310949
  C      -7.989461     -5.539560      7.939355
  O      -6.977689     -4.892090      7.964083
  F      -8.267996     -6.430823      8.924668
  C      -9.801463     -4.409349      4.763752
  C      -9.488254     -3.944587      3.500305
  C      -8.178473     -4.040153      2.983779
  C      -7.856181     -3.396882      1.698439
  O      -8.690965     -2.908645      0.943461
  C      -3.497231     -4.949778      6.837846
  C      -3.835561     -5.831182      7.879255
  C      -3.784768     -5.456307      9.228953
  C      -4.188043     -6.331174     10.342988
  O      -4.036974     -6.004471     11.528030
  C      -4.837932     -7.675771     10.039508
  O      -5.221774     -8.133998      8.995623
  F      -4.996534     -8.396890     11.186542
  C      -3.310765     -4.159081      9.568716
  C      -2.940637     -3.289258      8.575501
  C      -3.034630     -3.632522      7.196693
  C      -2.534922     -2.692663      6.253328
  O      -2.649426     -2.750572      4.995550
  H      -0.053778     -2.847642      1.711652
  H      -0.724502      1.391339      1.698901
  H      -3.116451      1.015233      2.269528
  H      -4.960820     -0.344447      2.358866
  H      -6.706880     -5.591197      5.636100
  H     -10.811013     -4.325116      5.166442
  H     -10.241518     -3.457018      2.878682
  H      -6.770256     -3.337687      1.458970
  H      -4.215778     -6.819625      7.644530
  H      -3.252636     -3.884395     10.621227
  H      -2.567673     -2.293535      8.827536
  H      -1.965562     -1.837195      6.663373
  N      -5.236243     -3.234177      5.266644
  N      -5.986892     -2.560512      6.129680
  H      -5.612658     -2.585665      7.080059
  H      -6.945398     -2.935832      6.143530
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.601597742696
  N      -2.576438     -3.546493      2.517669
  C      -1.776169     -4.633669      1.947919
  C      -2.110180     -5.949661      2.606761
  N      -3.541066     -6.035950      2.915353
  C      -4.397465     -6.084620      1.725296
  C      -5.831647     -5.860610      2.167833
  N      -5.859548     -4.903894      3.283319
  Mo     -4.252582     -4.017653      4.080435
  N      -3.605060     -5.332268      5.503204
  C      -3.281568     -6.736282      5.226246
  C      -3.807732     -7.130472      3.864496
  H      -3.734396     -7.403460      5.971709
  H      -2.190342     -6.880013      5.303986
  H      -4.890159     -7.288756      3.919866
  H      -3.342264     -8.071604      3.520182
  H      -6.432032     -5.499674      1.318183
  H      -6.302292     -6.801278      2.506583
  H      -4.077233     -5.277399      1.053332
  H      -4.296450     -7.045537      1.188733
  H      -0.694537     -4.494248      2.095137
  H      -1.942731     -4.673104      0.855716
  H      -1.573605     -6.019154      3.560911
  H      -1.790374     -6.800711      1.977217
  C      -2.089023     -2.303578      2.281316
  C      -0.760447     -2.040954      1.837009
  C      -0.272968     -0.750446      1.654202
  C       1.142805     -0.607323      1.266111
  O       1.924420     -1.526614      1.055558
  C       1.704062      0.806710      1.081223
  O       1.550158      1.523898      0.142135
  F       2.549594      1.134383      2.103078
  C      -1.093513      0.384812      1.853980
  C      -2.406886      0.173725      2.206283
  C      -2.923718     -1.125630      2.417498
  C      -4.327824     -1.239895      2.583630
  O      -4.952925     -2.291962      2.866407
  C      -7.171804     -4.672279      3.768806
  C      -7.489004     -5.133262      5.048976
  C      -8.782342     -4.994486      5.580768
  C      -9.118205     -5.456284      6.941741
  O     -10.259160     -5.698059      7.333700
  C      -7.950418     -5.564386      7.929995
  O      -6.944513     -4.908770      7.936868
  F      -8.204259     -6.467154      8.910770
  C      -9.795932     -4.425592      4.776046
  C      -9.484274     -3.948848      3.516868
  C      -8.175591     -4.034937      2.994457
  C      -7.860741     -3.388135      1.711090
  O      -8.697407     -2.891878      0.962723
  C      -3.521264     -4.953547      6.842182
  C      -3.868350     -5.832196      7.881821
  C      -3.831701     -5.452265      9.231291
  C      -4.234844     -6.324028     10.347283
  O      -4.111911     -5.983336     11.531677
  C      -4.861089     -7.682585     10.046833
  O      -5.213190     -8.159349      9.000291
  F      -5.033482     -8.390214     11.199931
  C      -3.360241     -4.154019      9.569259
  C      -2.970713     -3.290174      8.578066
  C      -3.051759     -3.638240      7.200113
  C      -2.538303     -2.704794      6.257583
  O      -2.650685     -2.762825      4.998211
  H      -0.051671     -2.846123      1.659691
  H      -0.710713      1.393879      1.697147
  H      -3.087297      1.021000      2.315191
  H      -4.940642     -0.336199      2.401113
  H      -6.699103     -5.615327      5.623415
  H     -10.804181     -4.343740      5.183220
  H     -10.238525     -3.458867      2.897793
  H      -6.776952     -3.332340      1.461461
  H      -4.248119     -6.820365      7.644180
  H      -3.313420     -3.873341     10.620912
  H      -2.592988     -2.296654      8.832255
  H      -1.963108     -1.852957      6.667586
  N      -5.231717     -3.211132      5.269034
  N      -5.994432     -2.567885      6.139801
  H      -5.611414     -2.548159      7.084505
  H      -6.940014     -2.973095      6.174106
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6105.033811093512
  N      -2.591676     -3.550950      2.507108
  C      -1.793357     -4.638004      1.932731
  C      -2.116973     -5.950226      2.604815
  N      -3.547520     -6.038813      2.918795
  C      -4.404316     -6.093585      1.727699
  C      -5.838752     -5.871352      2.168260
  N      -5.865355     -4.905740      3.274342
  Mo     -4.255184     -4.028686      4.080873
  N      -3.592770     -5.334024      5.505941
  C      -3.271618     -6.738562      5.227878
  C      -3.808941     -7.131716      3.869276
  H      -3.718322     -7.407060      5.976281
  H      -2.179721     -6.881101      5.300354
  H      -4.892649     -7.279257      3.939782
  H      -3.356834     -8.077650      3.521584
  H      -6.438378     -5.520401      1.313775
  H      -6.310173     -6.810837      2.509257
  H      -4.089668     -5.283357      1.057080
  H      -4.295880     -7.053799      1.191949
  H      -0.709647     -4.493328      2.052488
  H      -1.980520     -4.687045      0.844135
  H      -1.573130     -6.009235      3.555861
  H      -1.796610     -6.804703      1.980008
  C      -2.106484     -2.305334      2.272545
  C      -0.769046     -2.043123      1.855621
  C      -0.279661     -0.752945      1.677032
  C       1.149191     -0.613274      1.333289
  O       1.934457     -1.535633      1.152929
  C       1.710277      0.800152      1.135433
  O       1.533431      1.520629      0.202660
  F       2.572184      1.130768      2.142421
  C      -1.105687      0.384361      1.849298
  C      -2.425367      0.173238      2.176494
  C      -2.942684     -1.126390      2.389284
  C      -4.346375     -1.243330      2.559166
  O      -4.965295     -2.291343      2.863844
  C      -7.176066     -4.669582      3.762993
  C      -7.493064     -5.117402      5.049075
  C      -8.789266     -4.978579      5.570270
  C      -9.138117     -5.448424      6.926277
  O     -10.288115     -5.675495      7.300655
  C      -7.994228     -5.549616      7.936362
  O      -6.983730     -4.900073      7.963733
  F      -8.273532     -6.440765      8.921619
  C      -9.803075     -4.416945      4.760507
  C      -9.489678     -3.947247      3.498949
  C      -8.179043     -4.037854      2.983606
  C      -7.856834     -3.387985      1.701556
  O      -8.692253     -2.899903      0.947139
  C      -3.498813     -4.949293      6.840273
  C      -3.835571     -5.830515      7.882683
  C      -3.783228     -5.455475      9.232166
  C      -4.186026     -6.330048     10.346601
  O      -4.034702     -6.002751     11.531416
  C      -4.832536     -7.676527     10.044240
  O      -5.217300     -8.135829      9.001208
  F      -4.987637     -8.397786     11.191633
  C      -3.309519     -4.157895      9.571369
  C      -2.941006     -3.288237      8.577525
  C      -3.036004     -3.631757      7.198752
  C      -2.535435     -2.692497      6.255439
  O      -2.648893     -2.750787      4.997490
  H      -0.054299     -2.847549      1.701697
  H      -0.721287      1.391848      1.693382
  H      -3.112238      1.017620      2.269677
  H      -4.956808     -0.340600      2.362956
  H      -6.706254     -5.592334      5.633539
  H     -10.813442     -4.337137      5.161952
  H     -10.243539     -3.459337      2.878368
  H      -6.770678     -3.323199      1.464611
  H      -4.215731     -6.819186      7.649214
  H      -3.250464     -3.883058     10.623766
  H      -2.568282     -2.292261      8.828816
  H      -1.965516     -1.837453      6.665382
  N      -5.237454     -3.234882      5.269012
  N      -5.992629     -2.566405      6.132163
  H      -5.617820     -2.588851      7.082349
  H      -6.948448     -2.948628      6.146573
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.600799361815
  N      -2.607682     -3.558835      2.487325
  C      -1.818889     -4.643065      1.895322
  C      -2.122262     -5.954430      2.579280
  N      -3.549599     -6.048076      2.910821
  C      -4.416211     -6.113444      1.725561
  C      -5.848222     -5.900605      2.175343
  N      -5.870721     -4.915179      3.260988
  Mo     -4.256147     -4.039538      4.068315
  N      -3.578603     -5.334338      5.497193
  C      -3.245097     -6.735875      5.219053
  C      -3.796709     -7.136726      3.867536
  H      -3.667982     -7.410339      5.976382
  H      -2.149994     -6.862129      5.277380
  H      -4.880344     -7.278760      3.957771
  H      -3.354575     -8.086826      3.519533
  H      -6.459521     -5.574657      1.318880
  H      -6.309132     -6.840027      2.531836
  H      -4.117189     -5.299449      1.052737
  H      -4.300213     -7.072274      1.189409
  H      -0.732405     -4.493289      1.969494
  H      -2.041969     -4.699041      0.813703
  H      -1.560501     -6.005446      3.520884
  H      -1.805905     -6.809025      1.952412
  C      -2.122030     -2.309324      2.262563
  C      -0.774757     -2.047323      1.880419
  C      -0.282855     -0.756825      1.713104
  C       1.157739     -0.616494      1.416880
  O       1.946448     -1.539140      1.255273
  C       1.717380      0.798592      1.220029
  O       1.578670      1.504258      0.269833
  F       2.514635      1.160874      2.269994
  C      -1.113971      0.382095      1.857533
  C      -2.441004      0.170536      2.154014
  C      -2.959331     -1.130366      2.362128
  C      -4.364606     -1.250231      2.527637
  O      -4.976246     -2.296911      2.846620
  C      -7.177376     -4.674811      3.761129
  C      -7.485933     -5.109449      5.055601
  C      -8.781404     -4.968414      5.575129
  C      -9.137149     -5.439567      6.931378
  O     -10.295912     -5.636247      7.295197
  C      -8.017458     -5.515258      7.962909
  O      -7.006502     -4.864625      8.003314
  F      -8.315988     -6.383161      8.963611
  C      -9.798443     -4.409437      4.768202
  C      -9.491464     -3.946023      3.502128
  C      -8.183463     -4.045123      2.985013
  C      -7.861650     -3.397584      1.698550
  O      -8.699722     -2.913276      0.946102
  C      -3.479040     -4.943998      6.828191
  C      -3.813301     -5.826523      7.871579
  C      -3.752790     -5.454349      9.220928
  C      -4.166947     -6.326936     10.333649
  O      -3.987671     -6.013436     11.518243
  C      -4.833702     -7.660559     10.029755
  O      -5.242226     -8.106729      8.989632
  F      -4.992786     -8.386133     11.174309
  C      -3.274604     -4.158678      9.562796
  C      -2.918241     -3.285038      8.568256
  C      -3.021003     -3.625620      7.188819
  C      -2.530882     -2.682672      6.245444
  O      -2.644590     -2.741604      4.988747
  H      -0.054371     -2.851248      1.753050
  H      -0.726896      1.388471      1.707336
  H      -3.134240      1.011727      2.231838
  H      -4.971267     -0.348087      2.317801
  H      -6.698098     -5.577513      5.644270
  H     -10.807702     -4.328310      5.171455
  H     -10.247824     -3.457325      2.885880
  H      -6.775290     -3.334714      1.462030
  H      -4.195899     -6.814478      7.640391
  H      -3.210849     -3.888205     10.615858
  H      -2.548833     -2.287748      8.818335
  H      -1.965093     -1.824716      6.655569
  N      -5.239938     -3.257309      5.259460
  N      -5.983886     -2.559817      6.114403
  H      -5.617031     -2.620568      7.066270
  H      -6.950348     -2.915612      6.111537
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.601036385287
  N      -2.613037     -3.556717      2.487071
  C      -1.831206     -4.642337      1.890455
  C      -2.126169     -5.952660      2.581281
  N      -3.551568     -6.046544      2.914483
  C      -4.418465     -6.108809      1.731416
  C      -5.848144     -5.893547      2.186640
  N      -5.870566     -4.902899      3.267408
  Mo     -4.252138     -4.032182      4.075853
  N      -3.572305     -5.334989      5.498610
  C      -3.242893     -6.737223      5.217047
  C      -3.805971     -7.134460      3.871206
  H      -3.663271     -7.410085      5.976042
  H      -2.148046     -6.868579      5.265112
  H      -4.890080     -7.266099      3.964919
  H      -3.373881     -8.088688      3.520376
  H      -6.464031     -5.570802      1.331637
  H      -6.305551     -6.830370      2.554322
  H      -4.117308     -5.294750      1.059331
  H      -4.307644     -7.067051      1.192569
  H      -0.743953     -4.494326      1.957184
  H      -2.064993     -4.700845      0.810800
  H      -1.566233     -5.996659      3.523738
  H      -1.807380     -6.809943      1.959380
  C      -2.119683     -2.310213      2.261073
  C      -0.773225     -2.045278      1.876128
  C      -0.282610     -0.754840      1.704116
  C       1.155366     -0.612944      1.401343
  O       1.948246     -1.533528      1.247596
  C       1.717606      0.801138      1.218159
  O       1.599160      1.505022      0.264352
  F       2.514588      1.150789      2.272273
  C      -1.113359      0.382312      1.848936
  C      -2.438608      0.170078      2.151563
  C      -2.955612     -1.130159      2.363316
  C      -4.358344     -1.245467      2.542624
  O      -4.972722     -2.287866      2.870601
  C      -7.177472     -4.671587      3.764131
  C      -7.491106     -5.110766      5.053531
  C      -8.789880     -4.977114      5.568624
  C      -9.144969     -5.450517      6.921811
  O     -10.294487     -5.707914      7.278491
  C      -8.020004     -5.511761      7.952865
  O      -7.020505     -4.846633      7.990738
  F      -8.314103     -6.373960      8.959677
  C      -9.804422     -4.420392      4.757681
  C      -9.492215     -3.953725      3.494629
  C      -8.182022     -4.047761      2.981555
  C      -7.857332     -3.409742      1.693131
  O      -8.690908     -2.928717      0.932943
  C      -3.470903     -4.949197      6.832063
  C      -3.805336     -5.831075      7.874972
  C      -3.746456     -5.457976      9.224024
  C      -4.161745     -6.329445     10.337030
  O      -3.990037     -6.014961     11.522413
  C      -4.849212     -7.653650     10.029536
  O      -5.263132     -8.088385      8.986908
  F      -5.003812     -8.386019     11.170150
  C      -3.268506     -4.162345      9.563726
  C      -2.911370     -3.288801      8.569041
  C      -3.015241     -3.629186      7.190145
  C      -2.527483     -2.682200      6.246194
  O      -2.644583     -2.737001      4.989070
  H      -0.051232     -2.847876      1.749051
  H      -0.727273      1.389833      1.693501
  H      -3.128401      1.014513      2.229666
  H      -4.968687     -0.344350      2.338641
  H      -6.702210     -5.573986      5.645212
  H     -10.815537     -4.343835      5.157881
  H     -10.246409     -3.467753      2.872932
  H      -6.770420     -3.349714      1.458370
  H      -4.188682     -6.818869      7.641445
  H      -3.203513     -3.890187     10.616497
  H      -2.541722     -2.291454      8.819639
  H      -1.965092     -1.822437      6.657863
  N      -5.229071     -3.240165      5.269523
  N      -5.967114     -2.545709      6.128157
  H      -5.603599     -2.628407      7.081902
  H      -6.937380     -2.889588      6.122954
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.601283915508
  N      -2.594825     -3.550651      2.489392
  C      -1.805318     -4.642411      1.916135
  C      -2.118543     -5.948987      2.608665
  N      -3.548851     -6.037245      2.919459
  C      -4.403546     -6.085940      1.727860
  C      -5.836069     -5.864869      2.174131
  N      -5.861309     -4.881788      3.263352
  Mo     -4.246706     -4.016053      4.076554
  N      -3.586239     -5.333069      5.501659
  C      -3.272757     -6.738708      5.222582
  C      -3.826189     -7.125505      3.870264
  H      -3.712001     -7.407405      5.974357
  H      -2.180636     -6.886040      5.282590
  H      -4.912326     -7.245328      3.950570
  H      -3.401086     -8.083496      3.520863
  H      -6.443636     -5.529971      1.317937
  H      -6.301112     -6.801186      2.532860
  H      -4.090199     -5.270203      1.063545
  H      -4.296677     -7.041427      1.183109
  H      -0.719054     -4.498857      2.011427
  H      -2.013205     -4.705380      0.831642
  H      -1.576037     -5.989176      3.561275
  H      -1.790486     -6.810601      1.997719
  C      -2.099836     -2.307970      2.254770
  C      -0.761753     -2.044348      1.837970
  C      -0.271370     -0.754432      1.663317
  C       1.157894     -0.613928      1.321715
  O       1.940853     -1.534442      1.123918
  C       1.722488      0.799657      1.151333
  O       1.608530      1.507412      0.199935
  F       2.522017      1.138632      2.206182
  C      -1.092930      0.384651      1.835707
  C      -2.413218      0.174704      2.161396
  C      -2.930769     -1.124517      2.373726
  C      -4.332480     -1.233678      2.562164
  O      -4.952347     -2.275689      2.883633
  C      -7.167684     -4.669362      3.769103
  C      -7.475807     -5.141110      5.048474
  C      -8.775022     -5.033072      5.568692
  C      -9.124936     -5.541082      6.911531
  O     -10.267393     -5.846145      7.252374
  C      -8.012115     -5.544752      7.959073
  O      -7.034529     -4.847654      7.992501
  F      -8.295055     -6.388471      8.984134
  C      -9.794026     -4.465066      4.772057
  C      -9.486539     -3.961155      3.522117
  C      -8.177155     -4.031572      3.004248
  C      -7.860238     -3.361626      1.730772
  O      -8.697939     -2.865263      0.985254
  C      -3.487758     -4.949327      6.835363
  C      -3.828424     -5.828006      7.879306
  C      -3.779080     -5.450484      9.227429
  C      -4.210510     -6.313611     10.340620
  O      -4.054584     -5.991984     11.526057
  C      -4.879630     -7.648697     10.033871
  O      -5.278523     -8.094151      8.990142
  F      -5.041901     -8.372659     11.178465
  C      -3.299847     -4.155069      9.566117
  C      -2.930846     -3.286202      8.572088
  C      -3.027754     -3.629847      7.193356
  C      -2.529433     -2.687876      6.251568
  O      -2.640376     -2.744387      4.991370
  H      -0.045750     -2.847564      1.683288
  H      -0.706316      1.391798      1.677340
  H      -3.096774      1.022369      2.253939
  H      -4.941397     -0.329315      2.369958
  H      -6.681390     -5.609626      5.628556
  H     -10.805306     -4.407473      5.175065
  H     -10.244083     -3.463221      2.914071
  H      -6.774812     -3.292029      1.491933
  H      -4.213792     -6.815042      7.646276
  H      -3.243615     -3.878427     10.618187
  H      -2.557878     -2.290268      8.822928
  H      -1.962565     -1.831113      6.664073
  N      -5.225020     -3.228854      5.269608
  N      -5.988445     -2.564568      6.130013
  H      -5.619150     -2.604900      7.084580
  H      -6.944489     -2.947229      6.137669
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.599425151961
  N      -2.598279     -3.551023      2.496151
  C      -1.809360     -4.639270      1.912614
  C      -2.116735     -5.946992      2.602529
  N      -3.545641     -6.038574      2.921874
  C      -4.407231     -6.088243      1.733708
  C      -5.838605     -5.868288      2.181566
  N      -5.862624     -4.887520      3.273994
  Mo     -4.246173     -4.023759      4.086922
  N      -3.579294     -5.337261      5.507792
  C      -3.256410     -6.740432      5.226377
  C      -3.810670     -7.128894      3.874408
  H      -3.689556     -7.412764      5.978963
  H      -2.163099     -6.879773      5.283712
  H      -4.895479     -7.257764      3.958657
  H      -3.378969     -8.082905      3.522409
  H      -6.447374     -5.532412      1.326999
  H      -6.302742     -6.805361      2.539296
  H      -4.097391     -5.272334      1.068089
  H      -4.301320     -7.043608      1.188650
  H      -0.722839     -4.494035      2.002714
  H      -2.023346     -4.699219      0.829392
  H      -1.568054     -5.988014      3.551778
  H      -1.790959     -6.806624      1.987435
  C      -2.105300     -2.309034      2.262536
  C      -0.767261     -2.046948      1.846649
  C      -0.278645     -0.757212      1.666331
  C       1.150733     -0.614988      1.325388
  O       1.937310     -1.534221      1.135345
  C       1.711673      0.799789      1.146943
  O       1.563865      1.517900      0.207597
  F       2.533252      1.136249      2.185769
  C      -1.102806      0.381660      1.832602
  C      -2.422948      0.171569      2.160245
  C      -2.938164     -1.127669      2.378023
  C      -4.339902     -1.240307      2.565606
  O      -4.958627     -2.282615      2.890149
  C      -7.172981     -4.663212      3.768157
  C      -7.490187     -5.123688      5.048608
  C      -8.791868     -5.005560      5.561461
  C      -9.146770     -5.502710      6.905501
  O     -10.291091     -5.796094      7.249945
  C      -8.022666     -5.548798      7.940293
  O      -7.032290     -4.868584      7.975660
  F      -8.304585     -6.414566      8.947242
  C      -9.805247     -4.440853      4.754400
  C      -9.489277     -3.949522      3.501661
  C      -8.176610     -4.028107      2.991817
  C      -7.850811     -3.370547      1.714444
  O      -8.683271     -2.878140      0.959850
  C      -3.481570     -4.953465      6.842145
  C      -3.823134     -5.831217      7.885158
  C      -3.773984     -5.453435      9.233703
  C      -4.194279     -6.321195     10.347142
  O      -4.041868     -5.997216     11.532672
  C      -4.868666     -7.653398     10.039862
  O      -5.269140     -8.097029      8.995724
  F      -5.031760     -8.378710     11.183576
  C      -3.293062     -4.158429      9.571907
  C      -2.921842     -3.290591      8.577210
  C      -3.019733     -3.634679      7.198477
  C      -2.524663     -2.692157      6.255161
  O      -2.641078     -2.746039      4.996291
  H      -0.050536     -2.850970      1.697027
  H      -0.717705      1.388281      1.670302
  H      -3.107845      1.018414      2.249759
  H      -4.950350     -0.337240      2.371551
  H      -6.701413     -5.594894      5.634163
  H     -10.818494     -4.376205      5.151774
  H     -10.242298     -3.456340      2.884046
  H      -6.763714     -3.305744      1.480935
  H      -4.207766     -6.818406      7.652163
  H      -3.234293     -3.882115     10.624035
  H      -2.547054     -2.295177      8.827839
  H      -1.960204     -1.833818      6.666758
  N      -5.221191     -3.231895      5.282238
  N      -5.973873     -2.561691      6.146460
  H      -5.604570     -2.624442      7.101241
  H      -6.934902     -2.931257      6.149708
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.601218731482
  N      -2.603927     -3.555116      2.505033
  C      -1.813527     -4.639943      1.914277
  C      -2.119016     -5.948125      2.600972
  N      -3.547290     -6.039671      2.926499
  C      -4.412719     -6.090208      1.739322
  C      -5.844435     -5.877478      2.185268
  N      -5.872142     -4.897764      3.279207
  Mo     -4.254108     -4.038681      4.098546
  N      -3.580614     -5.342578      5.516663
  C      -3.249474     -6.743617      5.232250
  C      -3.802897     -7.132537      3.879230
  H      -3.676743     -7.420002      5.985352
  H      -2.155000     -6.874634      5.288078
  H      -4.886922     -7.269300      3.965026
  H      -3.364783     -8.082676      3.525064
  H      -6.454817     -5.545483      1.330778
  H      -6.303816     -6.817372      2.542358
  H      -4.106818     -5.271400      1.075482
  H      -4.302286     -7.043951      1.192519
  H      -0.726932     -4.494570      2.001939
  H      -2.030135     -4.697319      0.831615
  H      -1.565775     -5.991480      3.547784
  H      -1.797163     -6.806731      1.982359
  C      -2.114972     -2.312807      2.271986
  C      -0.774263     -2.050500      1.865937
  C      -0.289258     -0.760413      1.680172
  C       1.143410     -0.612930      1.355197
  O       1.939460     -1.528715      1.188178
  C       1.697449      0.804267      1.165966
  O       1.511361      1.532925      0.241100
  F       2.555971      1.132526      2.177258
  C      -1.120594      0.376350      1.831708
  C      -2.442064      0.163612      2.153999
  C      -2.953309     -1.136175      2.378105
  C      -4.356165     -1.254327      2.559865
  O      -4.973661     -2.297499      2.885600
  C      -7.187097     -4.654017      3.755681
  C      -7.513806     -5.094673      5.039681
  C      -8.814988     -4.953975      5.549573
  C      -9.169972     -5.433069      6.899032
  O     -10.319815     -5.663541      7.271858
  C      -8.014530     -5.573790      7.895916
  O      -7.000566     -4.925596      7.931100
  F      -8.285020     -6.495029      8.857213
  C      -9.821077     -4.389220      4.732255
  C      -9.497554     -3.923915      3.471255
  C      -8.183624     -4.022661      2.965688
  C      -7.849083     -3.389018      1.678634
  O      -8.676263     -2.903537      0.913156
  C      -3.478022     -4.957749      6.851376
  C      -3.814103     -5.834273      7.895328
  C      -3.756601     -5.455369      9.244211
  C      -4.155252     -6.327249     10.362081
  O      -3.997064     -5.998160     11.545904
  C      -4.822621     -7.664122     10.062990
  O      -5.215858     -8.119294      9.020876
  F      -4.987448     -8.381318     11.211823
  C      -3.276248     -4.158773      9.577904
  C      -2.908502     -3.292610      8.579829
  C      -3.012111     -3.639441      7.202040
  C      -2.525701     -2.696567      6.254420
  O      -2.651932     -2.748197      4.997702
  H      -0.053816     -2.853889      1.730756
  H      -0.738632      1.383089      1.665875
  H      -3.131791      1.007009      2.235408
  H      -4.967568     -0.353109      2.359302
  H      -6.731714     -5.571270      5.629476
  H     -10.834417     -4.307618      5.126698
  H     -10.245128     -3.436684      2.842284
  H      -6.760766     -3.335353      1.447623
  H      -4.198577     -6.822377      7.665499
  H      -3.210902     -3.881231     10.629424
  H      -2.532788     -2.296637      8.827401
  H      -1.964910     -1.835935      6.662792
  N      -5.225174     -3.235942      5.292114
  N      -5.959032     -2.557641      6.163255
  H      -5.584320     -2.651991      7.114484
  H      -6.925248     -2.913267      6.166669
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.600405394745
  N      -2.602568     -3.553578      2.498426
  C      -1.812464     -4.641213      1.913712
  C      -2.120342     -5.947440      2.605252
  N      -3.549337     -6.036295      2.926467
  C      -4.410355     -6.084626      1.736533
  C      -5.842884     -5.873421      2.181297
  N      -5.871687     -4.890841      3.271216
  Mo     -4.253826     -4.034183      4.093861
  N      -3.584720     -5.341017      5.514651
  C      -3.258653     -6.743040      5.230506
  C      -3.812533     -7.128556      3.876991
  H      -3.687281     -7.419254      5.982729
  H      -2.164563     -6.877659      5.287141
  H      -4.897655     -7.256982      3.962703
  H      -3.381658     -8.082004      3.523087
  H      -6.453736     -5.545135      1.325311
  H      -6.301539     -6.813446      2.539354
  H      -4.103797     -5.263243      1.076199
  H      -4.297423     -7.036478      1.187074
  H      -0.725645     -4.496983      1.998827
  H      -2.029016     -4.702975      0.831109
  H      -1.569152     -5.988060      3.553317
  H      -1.797470     -6.808285      1.990444
  C      -2.112405     -2.311040      2.265500
  C      -0.771355     -2.048499      1.859282
  C      -0.285116     -0.758342      1.678143
  C       1.148452     -0.612182      1.354835
  O       1.941401     -1.529074      1.181418
  C       1.705073      0.804714      1.172420
  O       1.538057      1.529529      0.241284
  F       2.547863      1.134392      2.196359
  C      -1.114038      0.379578      1.833234
  C      -2.435869      0.167348      2.153961
  C      -2.948376     -1.132612      2.374681
  C      -4.351223     -1.248685      2.558866
  O      -4.967994     -2.291535      2.884111
  C      -7.184460     -4.655413      3.755843
  C      -7.505071     -5.101650      5.040536
  C      -8.807014     -4.973243      5.551168
  C      -9.163137     -5.457649      6.900097
  O     -10.314077     -5.696763      7.263176
  C      -8.023385     -5.561839      7.914235
  O      -7.018622     -4.901696      7.952985
  F      -8.299676     -6.460461      8.893966
  C      -9.817500     -4.412879      4.737343
  C      -9.499473     -3.939606      3.477742
  C      -8.186433     -4.028695      2.970538
  C      -7.857912     -3.391677      1.682622
  O      -8.689438     -2.909422      0.920741
  C      -3.478352     -4.956038      6.847924
  C      -3.813493     -5.833300      7.892507
  C      -3.750132     -5.456520      9.241177
  C      -4.157325     -6.325600     10.358527
  O      -3.990108     -6.001491     11.542323
  C      -4.834839     -7.656583     10.059003
  O      -5.232189     -8.108519      9.017046
  F      -5.005248     -8.373130     11.207497
  C      -3.265328     -4.161781      9.575830
  C      -2.900969     -3.294306      8.578058
  C      -3.009723     -3.638788      7.199943
  C      -2.523828     -2.696103      6.253056
  O      -2.649187     -2.747898      4.995472
  H      -0.051488     -2.851514      1.721467
  H      -0.730624      1.386240      1.669991
  H      -3.125358      1.010770      2.237847
  H      -4.960306     -0.345787      2.359377
  H      -6.718458     -5.572111      5.629096
  H     -10.830954     -4.340154      5.132788
  H     -10.251355     -3.454290      2.852734
  H      -6.770518     -3.334228      1.448811
  H      -4.201410     -6.820208      7.663455
  H      -3.197744     -3.886021     10.627526
  H      -2.523061     -2.299353      8.825687
  H      -1.960373     -1.837153      6.661547
  N      -5.225465     -3.236855      5.287160
  N      -5.966555     -2.559881      6.154975
  H      -5.592225     -2.638931      7.105810
  H      -6.930965     -2.920689      6.159354
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.601428124454
  N      -2.602731     -3.552417      2.498173
  C      -1.812610     -4.640185      1.912707
  C      -2.118966     -5.946437      2.604711
  N      -3.547321     -6.036348      2.927060
  C      -4.408587     -6.086556      1.737977
  C      -5.840961     -5.876716      2.184328
  N      -5.870701     -4.892771      3.272879
  Mo     -4.253347     -4.033975      4.094895
  N      -3.583878     -5.341561      5.514751
  C      -3.255901     -6.743040      5.230510
  C      -3.808848     -7.129247      3.877022
  H      -3.683441     -7.419470      5.982989
  H      -2.161616     -6.876154      5.287045
  H      -4.893704     -7.260115      3.962475
  H      -3.375769     -8.081708      3.523022
  H      -6.453503     -5.551277      1.328474
  H      -6.297439     -6.817061      2.544550
  H      -4.103522     -5.265577      1.076369
  H      -4.294899     -7.038949      1.189560
  H      -0.725932     -4.494976      1.996831
  H      -2.030158     -4.701827      0.830251
  H      -1.567300     -5.986518      3.552442
  H      -1.796199     -6.807366      1.990012
  C      -2.113223     -2.309693      2.265418
  C      -0.772573     -2.046340      1.858076
  C      -0.287179     -0.755950      1.676435
  C       1.145911     -0.609730      1.350950
  O       1.938675     -1.527024      1.179696
  C       1.702284      0.806949      1.165164
  O       1.531727      1.531422      0.234556
  F       2.553749      1.134586      2.182468
  C      -1.116748      0.381153      1.832800
  C      -2.437765      0.168160      2.155609
  C      -2.949575     -1.131916      2.376582
  C      -4.352203     -1.248610      2.561770
  O      -4.968533     -2.291596      2.886368
  C      -7.183452     -4.657286      3.755980
  C      -7.505307     -5.103893      5.040156
  C      -8.808088     -4.976393      5.549215
  C      -9.166025     -5.456666      6.899193
  O     -10.317708     -5.691928      7.261872
  C      -8.030123     -5.557106      7.915630
  O      -7.026881     -4.896312      7.955433
  F      -8.308485     -6.452529      8.896670
  C      -9.817675     -4.416881      4.733984
  C      -9.497942     -3.942421      3.475160
  C      -8.184151     -4.029877      2.970201
  C      -7.852916     -3.387621      1.685467
  O      -8.682860     -2.904559      0.922641
  C      -3.477431     -4.957211      6.848154
  C      -3.815129     -5.834684      7.891734
  C      -3.751541     -5.458761      9.240626
  C      -4.161372     -6.326959     10.357733
  O      -3.990922     -6.004678     11.541557
  C      -4.843335     -7.655628     10.058411
  O      -5.240255     -8.107460      9.016271
  F      -5.019494     -8.369680     11.207627
  C      -3.263044     -4.165521      9.575872
  C      -2.896542     -3.298064      8.578931
  C      -3.006336     -3.641108      7.200645
  C      -2.520678     -2.698439      6.253582
  O      -2.648745     -2.748627      4.996313
  H      -0.052419     -2.848869      1.719804
  H      -0.734227      1.388269      1.669327
  H      -3.127675      1.010833      2.241004
  H      -4.961614     -0.345591      2.363286
  H      -6.718828     -5.574089      5.628958
  H     -10.831410     -4.343270      5.128491
  H     -10.248568     -3.453024      2.849254
  H      -6.764848     -3.326358      1.455722
  H      -4.205037     -6.820511      7.661312
  H      -3.194994     -3.890597     10.627733
  H      -2.516267     -2.304281      8.827541
  H      -1.954642     -1.841185      6.661813
  N      -5.223563     -3.237759      5.289595
  N      -5.964738     -2.560601      6.158149
  H      -5.589739     -2.637240      7.108194
  H      -6.929822     -2.918928      6.163113
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.601481127910
  N      -2.601974     -3.549416      2.496734
  C      -1.813283     -4.637521      1.908378
  C      -2.116658     -5.944058      2.601015
  N      -3.543721     -6.036179      2.927078
  C      -4.407635     -6.088477      1.740595
  C      -5.839002     -5.880153      2.191546
  N      -5.868845     -4.894106      3.278198
  Mo     -4.251427     -4.032269      4.097583
  N      -3.581954     -5.342970      5.514271
  C      -3.248575     -6.742793      5.229301
  C      -3.800544     -7.130717      3.876246
  H      -3.672311     -7.420350      5.982760
  H      -2.153628     -6.871432      5.284495
  H      -4.884625     -7.267300      3.961964
  H      -3.362627     -8.080794      3.521531
  H      -6.455785     -5.559010      1.337073
  H      -6.291572     -6.820896      2.556029
  H      -4.105532     -5.268254      1.076625
  H      -4.294557     -7.041625      1.193159
  H      -0.726660     -4.491106      1.989871
  H      -2.033854     -4.698081      0.826505
  H      -1.562901     -5.983380      3.547555
  H      -1.794563     -6.804943      1.985873
  C      -2.113135     -2.306321      2.265369
  C      -0.773810     -2.041557      1.853953
  C      -0.289391     -0.750598      1.673724
  C       1.142304     -0.604314      1.341710
  O       1.933327     -1.522336      1.167369
  C       1.698108      0.812181      1.151122
  O       1.512957      1.540743      0.226630
  F       2.569356      1.133400      2.153530
  C      -1.118951      0.385431      1.836827
  C      -2.438233      0.171305      2.165014
  C      -2.949382     -1.129258      2.384038
  C      -4.351682     -1.246688      2.571469
  O      -4.968117     -2.290505      2.892728
  C      -7.182043     -4.657283      3.758015
  C      -7.506212     -5.102271      5.042304
  C      -8.811083     -4.978446      5.547269
  C      -9.172773     -5.450923      6.899228
  O     -10.326063     -5.679669      7.260826
  C      -8.042395     -5.547483      7.918956
  O      -7.041108     -4.885187      7.959721
  F      -8.322667     -6.439984      8.900759
  C      -9.819601     -4.424787      4.727355
  C      -9.497412     -3.951137      3.468848
  C      -8.182018     -4.034482      2.968255
  C      -7.848681     -3.393531      1.683235
  O      -8.677374     -2.913885      0.917157
  C      -3.475649     -4.960139      6.848575
  C      -3.820761     -5.836891      7.890252
  C      -3.756395     -5.462352      9.239715
  C      -4.172747     -6.327656     10.356600
  O      -3.998420     -6.007369     11.540533
  C      -4.865230     -7.650850     10.057702
  O      -5.256922     -8.104597      9.014383
  F      -5.058980     -8.357045     11.209036
  C      -3.258406     -4.172860      9.575764
  C      -2.885314     -3.306520      8.580334
  C      -2.997343     -3.647064      7.201759
  C      -2.510606     -2.705521      6.254259
  O      -2.645003     -2.752351      4.997324
  H      -0.053922     -2.843501      1.711572
  H      -0.737577      1.393352      1.674692
  H      -3.128200      1.013126      2.256241
  H      -4.961227     -0.342762      2.376885
  H      -6.719298     -5.569287      5.633000
  H     -10.834876     -4.353631      5.118281
  H     -10.247067     -3.466479      2.839461
  H      -6.760059     -3.330222      1.456533
  H      -4.216428     -6.819920      7.657239
  H      -3.189255     -3.899295     10.627922
  H      -2.498411     -2.315765      8.830806
  H      -1.937623     -1.852898      6.661677
  N      -5.216387     -3.237224      5.296248
  N      -5.956630     -2.561179      6.168167
  H      -5.578548     -2.634306      7.116376
  H      -6.922014     -2.917717      6.176144
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.601944743434
  N      -2.586122     -3.545511      2.498111
  C      -1.796916     -4.636279      1.921442
  C      -2.109413     -5.942037      2.613401
  N      -3.538079     -6.029349      2.934650
  C      -4.399543     -6.076473      1.745580
  C      -5.831663     -5.861936      2.192743
  N      -5.860759     -4.886272      3.288896
  Mo     -4.243947     -4.020915      4.105837
  N      -3.584445     -5.338348      5.521270
  C      -3.255488     -6.739272      5.237721
  C      -3.800385     -7.125380      3.881123
  H      -3.686437     -7.414176      5.989506
  H      -2.161425     -6.873077      5.299410
  H      -4.884620     -7.264232      3.960236
  H      -3.358754     -8.074161      3.527493
  H      -6.444063     -5.530170      1.339258
  H      -6.290616     -6.803213      2.547701
  H      -4.091776     -5.258090      1.082039
  H      -4.290484     -7.030170      1.198089
  H      -0.710824     -4.492019      2.014026
  H      -2.006318     -4.698008      0.837297
  H      -1.558998     -5.984446      3.561885
  H      -1.788648     -6.804123      1.999175
  C      -2.098614     -2.301413      2.262242
  C      -0.764114     -2.035709      1.832719
  C      -0.282644     -0.745047      1.643558
  C       1.142326     -0.600104      1.282644
  O       1.928930     -1.519333      1.095557
  C       1.692971      0.815411      1.071401
  O       1.472884      1.545236      0.155583
  F       2.602628      1.134602      2.039656
  C      -1.109229      0.390785      1.819896
  C      -2.423453      0.176832      2.166969
  C      -2.933649     -1.123371      2.390736
  C      -4.336019     -1.236230      2.585011
  O      -4.955351     -2.279852      2.902465
  C      -7.174713     -4.654317      3.770017
  C      -7.505668     -5.119981      5.046443
  C      -8.814082     -5.006596      5.545328
  C      -9.190129     -5.501098      6.887031
  O     -10.347681     -5.742114      7.227794
  C      -8.076905     -5.607968      7.924651
  O      -7.077901     -4.943493      7.987634
  F      -8.371631     -6.510479      8.892839
  C      -9.818112     -4.442680      4.727020
  C      -9.489437     -3.948187      3.478326
  C      -8.171271     -4.021297      2.984248
  C      -7.832189     -3.361845      1.710053
  O      -8.657349     -2.871260      0.947187
  C      -3.481790     -4.958463      6.857872
  C      -3.838341     -5.834105      7.896274
  C      -3.779507     -5.460196      9.246308
  C      -4.209675     -6.321865     10.360282
  O      -4.054784     -5.996175     11.545620
  C      -4.891801     -7.648780     10.055005
  O      -5.241360     -8.119112      9.004094
  F      -5.112922     -8.346342     11.206729
  C      -3.274782     -4.173934      9.585102
  C      -2.887736     -3.310204      8.592790
  C      -2.994704     -3.649345      7.213444
  C      -2.498105     -2.711065      6.267619
  O      -2.632939     -2.754833      5.010327
  H      -0.047072     -2.837780      1.676398
  H      -0.730471      1.398573      1.651670
  H      -3.112059      1.018870      2.267039
  H      -4.943340     -0.330031      2.394435
  H      -6.722090     -5.597560      5.633513
  H     -10.836291     -4.380957      5.111770
  H     -10.236450     -3.457223      2.851488
  H      -6.742554     -3.295946      1.489015
  H      -4.239846     -6.814067      7.659420
  H      -3.210700     -3.900900     10.637733
  H      -2.494838     -2.322631      8.846431
  H      -1.916416     -1.864635      6.676453
  N      -5.210419     -3.226676      5.305142
  N      -5.954520     -2.557339      6.181608
  H      -5.564258     -2.610106      7.131122
  H      -6.917718     -2.922346      6.198681
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.602335503674
  N      -2.563048     -3.539217      2.501292
  C      -1.767143     -4.630381      1.948252
  C      -2.097095     -5.936505      2.634784
  N      -3.529680     -6.017490      2.942283
  C      -4.383303     -6.056050      1.746646
  C      -5.818600     -5.835595      2.183685
  N      -5.850531     -4.878065      3.295923
  Mo     -4.238952     -4.007569      4.115986
  N      -3.594634     -5.334887      5.528914
  C      -3.273666     -6.737556      5.245951
  C      -3.803408     -7.117720      3.881404
  H      -3.720210     -7.409439      5.991413
  H      -2.181710     -6.881448      5.321725
  H      -4.888132     -7.260082      3.945699
  H      -3.354845     -8.063553      3.528843
  H      -6.420226     -5.483982      1.330607
  H      -6.288580     -6.778577      2.518925
  H      -4.065580     -5.239045      1.086240
  H      -4.276930     -7.009634      1.198421
  H      -0.682720     -4.487912      2.068176
  H      -1.948998     -4.694383      0.858871
  H      -1.556608     -5.985964      3.588721
  H      -1.775094     -6.798678      2.021380
  C      -2.079397     -2.293833      2.260192
  C      -0.753173     -2.026494      1.802817
  C      -0.275827     -0.735973      1.603638
  C       1.138667     -0.592277      1.202073
  O       1.919060     -1.512681      0.995428
  C       1.682543      0.822487      0.970432
  O       1.423059      1.554382      0.066433
  F       2.654274      1.126153      1.881305
  C      -1.097411      0.399584      1.802231
  C      -2.404552      0.184871      2.174328
  C      -2.913402     -1.115405      2.402388
  C      -4.316199     -1.221710      2.603739
  O      -4.940400     -2.265992      2.912859
  C      -7.165719     -4.653973      3.778713
  C      -7.496622     -5.131876      5.051402
  C      -8.804760     -5.023061      5.550667
  C      -9.187207     -5.535924      6.884467
  O     -10.347100     -5.784415      7.213092
  C      -8.081217     -5.662329      7.929468
  O      -7.081572     -4.999134      8.009380
  F      -8.383407     -6.581117      8.880308
  C      -9.808275     -4.450118      4.737851
  C      -9.480170     -3.944181      3.493770
  C      -8.162361     -4.014095      2.998151
  C      -7.825760     -3.349388      1.726023
  O      -8.652359     -2.851165      0.969492
  C      -3.498851     -4.961098      6.869514
  C      -3.865509     -5.837964      7.902601
  C      -3.815354     -5.466344      9.254071
  C      -4.258593     -6.325219     10.364967
  O      -4.131636     -5.988761     11.550915
  C      -4.903690     -7.670154     10.056999
  O      -5.229185     -8.153400      9.004203
  F      -5.209273     -8.325255     11.214309
  C      -3.309031     -4.181736      9.597535
  C      -2.906898     -3.319029      8.610351
  C      -3.004851     -3.655742      7.229633
  C      -2.493904     -2.720286      6.288195
  O      -2.624363     -2.760019      5.029998
  H      -0.041690     -2.829155      1.623239
  H      -0.722333      1.407429      1.628369
  H      -3.090731      1.027415      2.287913
  H      -4.919758     -0.311632      2.421529
  H      -6.713893     -5.615091      5.635806
  H     -10.826723     -4.393550      5.122520
  H     -10.227958     -3.450881      2.871074
  H      -6.737291     -3.288889      1.499515
  H      -4.269214     -6.815505      7.660407
  H      -3.253336     -3.909839     10.650974
  H      -2.510004     -2.334379      8.869094
  H      -1.904014     -1.880734      6.701023
  N      -5.216941     -3.219111      5.314808
  N      -5.969497     -2.567539      6.199007
  H      -5.552064     -2.573688      7.144070
  H      -6.922047     -2.960782      6.239855
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.603023428932
  N      -2.543235     -3.534185      2.503514
  C      -1.738182     -4.625148      1.977475
  C      -2.087182     -5.930553      2.659148
  N      -3.523925     -6.004265      2.949676
  C      -4.366584     -6.036204      1.746535
  C      -5.806064     -5.812772      2.171914
  N      -5.843571     -4.870107      3.296773
  Mo     -4.238512     -3.995622      4.123010
  N      -3.609415     -5.329989      5.535466
  C      -3.298475     -6.735026      5.253598
  C      -3.811931     -7.108039      3.880675
  H      -3.762893     -7.403653      5.991000
  H      -2.209375     -6.890901      5.345094
  H      -4.897426     -7.251094      3.928425
  H      -3.358274     -8.051899      3.529798
  H      -6.395568     -5.444045      1.317725
  H      -6.285899     -6.757243      2.488237
  H      -4.038999     -5.220077      1.089869
  H      -4.259712     -6.989724      1.198549
  H      -0.656190     -4.483839      2.127966
  H      -1.888360     -4.694424      0.882997
  H      -1.559595     -5.986077      3.619841
  H      -1.762667     -6.793459      2.048392
  C      -2.063167     -2.289691      2.256432
  C      -0.744685     -2.024149      1.773945
  C      -0.267996     -0.734639      1.567562
  C       1.137882     -0.594720      1.134328
  O       1.910458     -1.517578      0.910343
  C       1.679717      0.818266      0.887387
  O       1.376318      1.561868      0.006652
  F       2.684747      1.116458      1.762635
  C      -1.082638      0.402476      1.785500
  C      -2.384566      0.189155      2.176577
  C      -2.894577     -1.110423      2.408172
  C      -4.297731     -1.209320      2.614420
  O      -4.927408     -2.253376      2.916283
  C      -7.159197     -4.653966      3.781808
  C      -7.485509     -5.142725      5.051412
  C      -8.791355     -5.037871      5.554853
  C      -9.173071     -5.570636      6.880600
  O     -10.333872     -5.818584      7.205990
  C      -8.067843     -5.716121      7.924433
  O      -7.067418     -5.055533      8.017451
  F      -8.372053     -6.651526      8.858205
  C      -9.797051     -4.454119      4.752368
  C      -9.473413     -3.937142      3.511842
  C      -8.157621     -4.005507      3.010198
  C      -7.826992     -3.331046      1.741474
  O      -8.657524     -2.822614      0.996062
  C      -3.519985     -4.960233      6.878566
  C      -3.895074     -5.836652      7.908201
  C      -3.851028     -5.466106      9.260522
  C      -4.309636     -6.319382     10.369645
  O      -4.206986     -5.971553     11.554819
  C      -4.938825     -7.672580     10.063130
  O      -5.194867     -8.193026      9.008752
  F      -5.220574     -8.338238     11.220493
  C      -3.342886     -4.182793      9.606799
  C      -2.929489     -3.321586      8.623027
  C      -3.020979     -3.657343      7.241434
  C      -2.497413     -2.725348      6.303596
  O      -2.621669     -2.763548      5.044523
  H      -0.040832     -2.829155      1.574329
  H      -0.708466      1.409822      1.608465
  H      -3.066915      1.033344      2.301013
  H      -4.896253     -0.294660      2.440971
  H      -6.702105     -5.630143      5.631888
  H     -10.813856     -4.400270      5.141607
  H     -10.223545     -3.436884      2.897054
  H      -6.740347     -3.269333      1.509238
  H      -4.301157     -6.812077      7.663592
  H      -3.294356     -3.910827     10.660564
  H      -2.528832     -2.339305      8.884859
  H      -1.901927     -1.890757      6.719420
  N      -5.231670     -3.214791      5.320559
  N      -5.991831     -2.585602      6.212683
  H      -5.548495     -2.541075      7.145466
  H      -6.929018     -3.010827      6.279455
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.603711501817
  N      -2.531068     -3.527853      2.509620
  C      -1.713697     -4.620483      2.010686
  C      -2.082560     -5.922713      2.689027
  N      -3.523386     -5.987988      2.960314
  C      -4.352754     -6.014629      1.748423
  C      -5.796982     -5.790147      2.160530
  N      -5.843013     -4.859309      3.295076
  Mo     -4.243618     -3.982700      4.128969
  N      -3.628071     -5.320682      5.544435
  C      -3.326799     -6.728120      5.264309
  C      -3.826394     -7.094040      3.884214
  H      -3.806990     -7.393993      5.994233
  H      -2.240582     -6.895070      5.369403
  H      -4.912504     -7.234714      3.917413
  H      -3.370680     -8.037448      3.535030
  H      -6.374048     -5.408873      1.303368
  H      -6.284818     -6.735948      2.459549
  H      -4.015781     -5.198360      1.096599
  H      -4.242828     -6.967755      1.200380
  H      -0.635292     -4.479505      2.191742
  H      -1.831132     -4.697818      0.912449
  H      -1.569931     -5.981249      3.657488
  H      -1.755032     -6.788290      2.083903
  C      -2.054337     -2.287119      2.253515
  C      -0.741410     -2.028096      1.752275
  C      -0.261245     -0.740781      1.540623
  C       1.139853     -0.608337      1.088502
  O       1.903016     -1.535856      0.852421
  C       1.683289      0.801132      0.824118
  O       1.348777      1.550843     -0.040260
  F       2.722807      1.090403      1.660397
  C      -1.067814      0.400385      1.770419
  C      -2.367397      0.191910      2.172607
  C      -2.881238     -1.105859      2.408215
  C      -4.283779     -1.199306      2.617519
  O      -4.918232     -2.242444      2.914317
  C      -7.160025     -4.652551      3.781020
  C      -7.487055     -5.165768      5.040758
  C      -8.793280     -5.070932      5.544691
  C      -9.175496     -5.627207      6.860279
  O     -10.336735     -5.879545      7.180299
  C      -8.072518     -5.789221      7.903077
  O      -7.073317     -5.129393      8.012980
  F      -8.377980     -6.742230      8.818271
  C      -9.799271     -4.473795      4.752523
  C      -9.475084     -3.933541      3.522362
  C      -8.158287     -3.990047      3.021321
  C      -7.827467     -3.282461      1.770435
  O      -8.659653     -2.763336      1.034508
  C      -3.537226     -4.951555      6.887368
  C      -3.908749     -5.828134      7.917780
  C      -3.854929     -5.460372      9.270453
  C      -4.313194     -6.313399     10.379204
  O      -4.229395     -5.957963     11.563693
  C      -4.932545     -7.670172     10.070864
  O      -5.157287     -8.203705      9.015782
  F      -5.236426     -8.327601     11.227412
  C      -3.345383     -4.177480      9.616102
  C      -2.935776     -3.315462      8.631670
  C      -3.033145     -3.650207      7.249820
  C      -2.505976     -2.721805      6.312361
  O      -2.627691     -2.761645      5.052501
  H      -0.046604     -2.837453      1.539800
  H      -0.691006      1.406320      1.591589
  H      -3.045087      1.039020      2.302701
  H      -4.877551     -0.280489      2.451070
  H      -6.704664     -5.662063      5.614531
  H     -10.816108     -4.427296      5.142536
  H     -10.224940     -3.422394      2.918382
  H      -6.740638     -3.206184      1.543391
  H      -4.316363     -6.803727      7.675620
  H      -3.292508     -3.906873     10.669995
  H      -2.531057     -2.334709      8.892923
  H      -1.906002     -1.890486      6.727127
  N      -5.250520     -3.207992      5.323142
  N      -6.017455     -2.601676      6.218489
  H      -5.555047     -2.501989      7.132475
  H      -6.932505     -3.064006      6.314144
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.604566152213
  N      -2.528275     -3.517524      2.522017
  C      -1.697704     -4.613002      2.042961
  C      -2.084722     -5.910721      2.718203
  N      -3.528725     -5.967274      2.972159
  C      -4.345180     -5.988037      1.752007
  C      -5.793952     -5.764872      2.151694
  N      -5.848704     -4.845496      3.294565
  Mo     -4.251280     -3.971945      4.136384
  N      -3.643803     -5.311612      5.556077
  C      -3.353948     -6.721290      5.274925
  C      -3.845436     -7.076149      3.888962
  H      -3.848111     -7.386364      5.996587
  H      -2.270720     -6.900266      5.389513
  H      -4.932242     -7.210054      3.912218
  H      -3.392932     -8.020378      3.537912
  H      -6.358989     -5.371769      1.291233
  H      -6.288812     -6.712066      2.433237
  H      -4.000411     -5.169168      1.107433
  H      -4.230487     -6.939250      1.201550
  H      -0.623273     -4.471841      2.249900
  H      -1.786968     -4.698174      0.942790
  H      -1.586321     -5.970512      3.693759
  H      -1.755702     -6.779936      2.119366
  C      -2.054972     -2.283333      2.253888
  C      -0.745480     -2.034873      1.738831
  C      -0.259044     -0.750775      1.522258
  C       1.140676     -0.628581      1.061587
  O       1.898514     -1.561833      0.831567
  C       1.693554      0.776610      0.791415
  O       1.357478      1.526538     -0.072368
  F       2.758480      1.048976      1.599802
  C      -1.057018      0.396590      1.757044
  C      -2.356390      0.196042      2.164892
  C      -2.875531     -1.098941      2.406164
  C      -4.275523     -1.190813      2.619786
  O      -4.912519     -2.233262      2.914468
  C      -7.168219     -4.646606      3.777131
  C      -7.499706     -5.178995      5.027037
  C      -8.808452     -5.092775      5.527456
  C      -9.189132     -5.666805      6.834774
  O     -10.348773     -5.926384      7.154103
  C      -8.080771     -5.851738      7.865724
  O      -7.078392     -5.199307      7.987418
  F      -8.384855     -6.823277      8.761914
  C      -9.812892     -4.485976      4.740686
  C      -9.484693     -3.931217      3.518142
  C      -8.165686     -3.980278      3.021241
  C      -7.832995     -3.258836      1.778323
  O      -8.665672     -2.738934      1.043740
  C      -3.546297     -4.941851      6.895888
  C      -3.905994     -5.818985      7.930365
  C      -3.838020     -5.453295      9.282659
  C      -4.288893     -6.308305     10.392379
  O      -4.195929     -5.957576     11.577544
  C      -4.901670     -7.667507     10.083853
  O      -5.123334     -8.201917      9.028465
  F      -5.202642     -8.327118     11.240081
  C      -3.327671     -4.170083      9.626084
  C      -2.932171     -3.305636      8.638428
  C      -3.042012     -3.639519      7.256670
  C      -2.520189     -2.713089      6.317887
  O      -2.640889     -2.757358      5.056771
  H      -0.060743     -2.850200      1.519890
  H      -0.674855      1.400232      1.576639
  H      -3.028734      1.047179      2.295730
  H      -4.866652     -0.268971      2.459992
  H      -6.719560     -5.681201      5.597610
  H     -10.830821     -4.444839      5.128546
  H     -10.233611     -3.414418      2.918475
  H      -6.745714     -3.176860      1.553820
  H      -4.312536     -6.796688      7.694488
  H      -3.265134     -3.901090     10.679873
  H      -2.526177     -2.324558      8.896465
  H      -1.921543     -1.880360      6.728991
  N      -5.267608     -3.205255      5.330276
  N      -6.037621     -2.626535      6.229611
  H      -5.561297     -2.470983      7.119094
  H      -6.924586     -3.129064      6.358225
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.605321675719
  N      -2.525022     -3.510527      2.535104
  C      -1.684598     -4.610242      2.070071
  C      -2.087174     -5.903406      2.742866
  N      -3.533614     -5.951519      2.982885
  C      -4.338707     -5.966863      1.755305
  C      -5.790916     -5.743509      2.143699
  N      -5.852181     -4.833625      3.292830
  Mo     -4.253378     -3.967263      4.141871
  N      -3.651526     -5.308751      5.567010
  C      -3.375430     -6.720657      5.283705
  C      -3.862944     -7.063028      3.893230
  H      -3.882639     -7.384571      5.997706
  H      -2.295361     -6.913034      5.404974
  H      -4.950742     -7.187416      3.910433
  H      -3.417139     -8.009003      3.538433
  H      -6.345061     -5.340891      1.279904
  H      -6.292569     -6.691211      2.410571
  H      -3.987022     -5.145389      1.117776
  H      -4.219732     -6.916100      1.202409
  H      -0.614163     -4.468867      2.296408
  H      -1.753212     -4.700297      0.969241
  H      -1.600299     -5.963727      3.724008
  H      -1.758558     -6.776632      2.149926
  C      -2.053745     -2.281951      2.254326
  C      -0.746484     -2.041848      1.727713
  C      -0.256074     -0.760384      1.505726
  C       1.142683     -0.645270      1.039800
  O       1.894946     -1.582285      0.808363
  C       1.697791      0.756245      0.752377
  O       1.331882      1.514226     -0.092200
  F       2.750533      1.048881      1.568615
  C      -1.047531      0.391948      1.741912
  C      -2.346099      0.198445      2.155425
  C      -2.868742     -1.093925      2.403405
  C      -4.265712     -1.187071      2.622016
  O      -4.902780     -2.229460      2.916270
  C      -7.173630     -4.641608      3.771793
  C      -7.509915     -5.189184      5.013090
  C      -8.821394     -5.109174      5.509786
  C      -9.202291     -5.700319      6.808782
  O     -10.361635     -5.961012      7.127841
  C      -8.092100     -5.896623      7.833079
  O      -7.087254     -5.250445      7.963719
  F      -8.397050     -6.878415      8.718328
  C      -9.822824     -4.492245      4.727262
  C      -9.489236     -3.924190      3.512017
  C      -8.168419     -3.969174      3.019705
  C      -7.831231     -3.236507      1.784035
  O      -8.661608     -2.707315      1.053828
  C      -3.547492     -4.938352      6.902252
  C      -3.894468     -5.816732      7.941142
  C      -3.818622     -5.450995      9.292586
  C      -4.260458     -6.307800     10.404990
  O      -4.161542     -5.956579     11.589391
  C      -4.873531     -7.668397     10.102504
  O      -5.115234     -8.199363      9.049822
  F      -5.196544     -8.312275     11.261748
  C      -3.310745     -4.165787      9.633822
  C      -2.928356     -3.299359      8.643276
  C      -3.046675     -3.633370      7.261683
  C      -2.532071     -2.707667      6.321304
  O      -2.651187     -2.757043      5.058455
  H      -0.069258     -2.861461      1.505102
  H      -0.661207      1.393536      1.558154
  H      -3.014425      1.052686      2.285383
  H      -4.856712     -0.263989      2.466410
  H      -6.732275     -5.698598      5.579931
  H     -10.841903     -4.454099      5.112525
  H     -10.236366     -3.397580      2.915264
  H      -6.742888     -3.146500      1.566964
  H      -4.296483     -6.797417      7.711125
  H      -3.241288     -3.897367     10.687321
  H      -2.524731     -2.316474      8.898058
  H      -1.938501     -1.870351      6.728608
  N      -5.274617     -3.209196      5.337442
  N      -6.048797     -2.657277      6.241461
  H      -5.564295     -2.442036      7.109004
  H      -6.907032     -3.197303      6.404179
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.606432052207
  N      -2.519254     -3.503682      2.548761
  C      -1.671936     -4.606530      2.095231
  C      -2.088001     -5.896735      2.763933
  N      -3.537130     -5.937900      2.992236
  C      -4.333094     -5.947253      1.757514
  C      -5.787853     -5.721570      2.134633
  N      -5.854115     -4.822321      3.291592
  Mo     -4.252759     -3.964506      4.147778
  N      -3.656170     -5.308913      5.577416
  C      -3.393121     -6.722523      5.291132
  C      -3.876789     -7.052867      3.896224
  H      -3.913079     -7.384801      5.997940
  H      -2.316195     -6.927738      5.418681
  H      -4.965466     -7.169856      3.908192
  H      -3.435955     -7.999347      3.536848
  H      -6.331720     -5.309127      1.268741
  H      -6.296436     -6.669460      2.387446
  H      -3.974509     -5.123910      1.126408
  H      -4.211350     -6.894695      1.202371
  H      -0.605946     -4.464148      2.339338
  H      -1.723461     -4.697000      0.994070
  H      -1.610305     -5.958770      3.749578
  H      -1.760261     -6.772873      2.174977
  C      -2.048978     -2.278063      2.257323
  C      -0.744131     -2.041769      1.718879
  C      -0.253870     -0.761634      1.491156
  C       1.142277     -0.649374      1.016398
  O       1.891340     -1.588068      0.781245
  C       1.693830      0.750739      0.714238
  O       1.327939      1.495342     -0.142438
  F       2.782602      1.030263      1.485884
  C      -1.041506      0.393034      1.730531
  C      -2.337734      0.203517      2.152301
  C      -2.861121     -1.087247      2.406010
  C      -4.256182     -1.183140      2.628436
  O      -4.892450     -2.226786      2.921010
  C      -7.177809     -4.636756      3.767128
  C      -7.516448     -5.196023      5.002035
  C      -8.829430     -5.121477      5.497535
  C      -9.209530     -5.729399      6.788903
  O     -10.368787     -5.991208      7.108689
  C      -8.094185     -5.942003      7.805345
  O      -7.085647     -5.301238      7.941819
  F      -8.396338     -6.938951      8.676475
  C      -9.829201     -4.496819      4.719095
  C      -9.492854     -3.916939      3.509853
  C      -8.171220     -3.957371      3.019688
  C      -7.831977     -3.215348      1.789869
  O      -8.661386     -2.682431      1.061101
  C      -3.549516     -4.938722      6.909293
  C      -3.888401     -5.818117      7.951048
  C      -3.813558     -5.450307      9.301804
  C      -4.247755     -6.308234     10.417051
  O      -4.157287     -5.948442     11.599627
  C      -4.862827     -7.670379     10.122388
  O      -5.104884     -8.208801      9.073666
  F      -5.200141     -8.299566     11.285619
  C      -3.311059     -4.161832      9.641574
  C      -2.933965     -3.295258      8.649482
  C      -3.052894     -3.630712      7.267824
  C      -2.542763     -2.705161      6.326345
  O      -2.659991     -2.758178      5.061772
  H      -0.071310     -2.863443      1.491340
  H      -0.653970      1.393311      1.542937
  H      -3.003854      1.059332      2.283289
  H      -4.848908     -0.260223      2.475628
  H      -6.739533     -5.712488      5.563811
  H     -10.849180     -4.462926      5.102590
  H     -10.239142     -3.385041      2.915989
  H      -6.743507     -3.124796      1.574298
  H      -4.284470     -6.801590      7.724306
  H      -3.240372     -3.892476     10.694799
  H      -2.534304     -2.310195      8.902337
  H      -1.955649     -1.862282      6.730993
  N      -5.276673     -3.213728      5.345978
  N      -6.056050     -2.689029      6.258071
  H      -5.565362     -2.409888      7.107333
  H      -6.882585     -3.267491      6.456542
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.607637267152
  N      -2.512669     -3.501441      2.556779
  C      -1.664963     -4.606566      2.113641
  C      -2.090671     -5.894692      2.781085
  N      -3.542925     -5.929127      3.000225
  C      -4.330554     -5.933163      1.758231
  C      -5.786745     -5.701385      2.124677
  N      -5.855386     -4.810641      3.288439
  Mo     -4.249988     -3.961790      4.150327
  N      -3.658515     -5.310158      5.585046
  C      -3.411733     -6.725971      5.296595
  C      -3.893727     -7.046262      3.898444
  H      -3.944449     -7.383450      5.998549
  H      -2.338219     -6.945891      5.428983
  H      -4.983655     -7.154210      3.906947
  H      -3.459408     -7.993903      3.534793
  H      -6.322297     -5.281585      1.257356
  H      -6.302039     -6.648474      2.367844
  H      -3.964159     -5.109796      1.131881
  H      -4.207494     -6.879887      1.202733
  H      -0.602263     -4.461429      2.368968
  H      -1.707666     -4.694842      1.012153
  H      -1.618605     -5.957824      3.769642
  H      -1.764684     -6.773664      2.195651
  C      -2.040043     -2.276303      2.256827
  C      -0.736927     -2.040866      1.709320
  C      -0.249088     -0.761475      1.474939
  C       1.143252     -0.649799      0.988553
  O       1.896531     -1.588028      0.764678
  C       1.694934      0.750797      0.690058
  O       1.335041      1.491960     -0.172101
  F       2.796266      1.018841      1.447786
  C      -1.034344      0.393701      1.717502
  C      -2.327555      0.206764      2.148174
  C      -2.850763     -1.082459      2.407095
  C      -4.246099     -1.177965      2.633566
  O      -4.881330     -2.222414      2.926305
  C      -7.180174     -4.633053      3.763418
  C      -7.517980     -5.200938      4.994809
  C      -8.831079     -5.132711      5.490834
  C      -9.212228     -5.749515      6.778596
  O     -10.371340     -6.022894      7.091144
  C      -8.098161     -5.969919      7.796908
  O      -7.089026     -5.329064      7.937885
  F      -8.401695     -6.972696      8.662569
  C      -9.831256     -4.505909      4.715108
  C      -9.496286     -3.916863      3.509626
  C      -8.174964     -3.950247      3.019649
  C      -7.836982     -3.202307      1.793096
  O      -8.667149     -2.674642      1.061019
  C      -3.549539     -4.939640      6.915038
  C      -3.884947     -5.819102      7.958839
  C      -3.815679     -5.447177      9.308197
  C      -4.252228     -6.303180     10.423857
  O      -4.152694     -5.946525     11.606833
  C      -4.857230     -7.670304     10.129607
  O      -5.086553     -8.214366      9.081195
  F      -5.181855     -8.304674     11.293499
  C      -3.316327     -4.156354      9.646485
  C      -2.937740     -3.291869      8.653444
  C      -3.054446     -3.629129      7.271845
  C      -2.547229     -2.702821      6.328938
  O      -2.664093     -2.757773      5.063338
  H      -0.065029     -2.863280      1.478104
  H      -0.647165      1.392893      1.525004
  H      -2.992543      1.063345      2.281240
  H      -4.840576     -0.256033      2.480670
  H      -6.738824     -5.720291      5.552154
  H     -10.851619     -4.477258      5.098025
  H     -10.243026     -3.383275      2.918212
  H      -6.749321     -3.118642      1.572962
  H      -4.278169     -6.804064      7.732992
  H      -3.248531     -3.884587     10.699209
  H      -2.540690     -2.305306      8.904825
  H      -1.964519     -1.854959      6.731257
  N      -5.273786     -3.215584      5.351398
  N      -6.062948     -2.714794      6.272049
  H      -5.572872     -2.365041      7.104305
  H      -6.856174     -3.328390      6.507404
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.608794201632
  N      -2.506520     -3.497844      2.567165
  C      -1.658073     -4.604364      2.133771
  C      -2.092291     -5.890499      2.800200
  N      -3.547466     -5.918591      3.009450
  C      -4.324911     -5.917547      1.759696
  C      -5.783095     -5.680930      2.114560
  N      -5.855948     -4.799076      3.285094
  Mo     -4.248599     -3.957715      4.154467
  N      -3.661714     -5.309933      5.593147
  C      -3.430618     -6.727714      5.302501
  C      -3.909718     -7.038089      3.900860
  H      -3.976052     -7.380152      5.999472
  H      -2.360764     -6.962047      5.440011
  H      -5.000563     -7.137473      3.904836
  H      -3.480991     -7.986491      3.533094
  H      -6.310356     -5.253813      1.245758
  H      -6.304161     -6.627513      2.347841
  H      -3.950179     -5.094041      1.138647
  H      -4.199180     -6.863612      1.204168
  H      -0.598091     -4.456451      2.399209
  H      -1.692291     -4.691891      1.031849
  H      -1.626368     -5.954432      3.791635
  H      -1.767506     -6.771982      2.218253
  C      -2.032427     -2.274184      2.260018
  C      -0.730715     -2.041979      1.706715
  C      -0.243308     -0.763947      1.465084
  C       1.146781     -0.654885      0.971374
  O       1.897443     -1.594660      0.745332
  C       1.692411      0.743631      0.652883
  O       1.321822      1.475134     -0.213023
  F       2.804676      1.018533      1.391960
  C      -1.026281      0.392559      1.706847
  C      -2.317477      0.209179      2.144647
  C      -2.841440     -1.078024      2.409652
  C      -4.237299     -1.171011      2.639559
  O      -4.872245     -2.215313      2.933239
  C      -7.181831     -4.629989      3.758444
  C      -7.519886     -5.207273      4.985508
  C      -8.833440     -5.146222      5.480430
  C      -9.216968     -5.771384      6.763746
  O     -10.376829     -6.049160      7.070451
  C      -8.107066     -5.994653      7.786303
  O      -7.099068     -5.352133      7.932224
  F      -8.412216     -7.000065      8.648234
  C      -9.833798     -4.517571      4.706847
  C      -9.499552     -3.920243      3.505161
  C      -8.177913     -3.946436      3.016417
  C      -7.840740     -3.195076      1.792092
  O      -8.670112     -2.653441      1.069197
  C      -3.549256     -4.939982      6.922221
  C      -3.878995     -5.821146      7.966972
  C      -3.810687     -5.447986      9.315629
  C      -4.244086     -6.304798     10.431749
  O      -4.142722     -5.948516     11.614713
  C      -4.852384     -7.670611     10.136838
  O      -5.076636     -8.215947      9.088174
  F      -5.170247     -8.308272     11.300732
  C      -3.314000     -4.155574      9.653052
  C      -2.937385     -3.291027      8.659605
  C      -3.055167     -3.627917      7.278034
  C      -2.552021     -2.699357      6.335026
  O      -2.668816     -2.754302      5.068994
  H      -0.060162     -2.866140      1.475486
  H      -0.638654      1.390377      1.508690
  H      -2.981134      1.066858      2.277745
  H      -4.832206     -0.249539      2.486109
  H      -6.739175     -5.729176      5.538963
  H     -10.854890     -4.494576      5.088204
  H     -10.246873     -3.386032      2.914824
  H      -6.752507     -3.097746      1.581328
  H      -4.268721     -6.807348      7.740726
  H      -3.245783     -3.883379     10.705593
  H      -2.542010     -2.303585      8.910315
  H      -1.972660     -1.848383      6.736309
  N      -5.274485     -3.216217      5.357699
  N      -6.073481     -2.740394      6.283363
  H      -5.592122     -2.322361      7.090802
  H      -6.827414     -3.388446      6.554359
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.610037431606
  N      -2.503971     -3.497190      2.576119
  C      -1.658860     -4.603891      2.147408
  C      -2.096149     -5.888886      2.814707
  N      -3.554134     -5.911101      3.018015
  C      -4.321934     -5.906087      1.760679
  C      -5.781482     -5.662357      2.104052
  N      -5.857221     -4.787777      3.280691
  Mo     -4.246667     -3.955204      4.156968
  N      -3.659913     -5.309743      5.598897
  C      -3.446215     -6.729691      5.306687
  C      -3.926268     -7.032067      3.903279
  H      -4.003008     -7.374524      6.001618
  H      -2.380004     -6.979186      5.446179
  H      -5.017961     -7.122265      3.905481
  H      -3.504023     -7.981322      3.530880
  H      -6.302110     -5.229633      1.234286
  H      -6.307638     -6.607759      2.331417
  H      -3.937780     -5.084054      1.143725
  H      -4.193693     -6.852669      1.207289
  H      -0.599637     -4.452618      2.415312
  H      -1.692931     -4.689468      1.044807
  H      -1.632402     -5.953339      3.806962
  H      -1.774067     -6.772341      2.234802
  C      -2.027593     -2.273806      2.264111
  C      -0.725916     -2.045125      1.712389
  C      -0.238281     -0.768594      1.462084
  C       1.151441     -0.661922      0.967107
  O       1.901424     -1.602837      0.744400
  C       1.690952      0.733856      0.627071
  O       1.304253      1.461246     -0.235173
  F       2.793862      1.031023      1.372430
  C      -1.021200      0.388487      1.696255
  C      -2.311649      0.208419      2.138160
  C      -2.836139     -1.076387      2.410474
  C      -4.233966     -1.163095      2.643237
  O      -4.867935     -2.205934      2.941813
  C      -7.183222     -4.625673      3.752832
  C      -7.522340     -5.211740      4.975632
  C      -8.835924     -5.157819      5.468580
  C      -9.225213     -5.789378      6.746838
  O     -10.387331     -6.064946      7.047093
  C      -8.124192     -6.010520      7.779033
  O      -7.119052     -5.363627      7.927492
  F      -8.431947     -7.012297      8.641472
  C      -9.836013     -4.527468      4.696369
  C      -9.502409     -3.922340      3.498678
  C      -8.180042     -3.940736      3.011708
  C      -7.841704     -3.184434      1.792007
  O      -8.669823     -2.649287      1.062566
  C      -3.542232     -4.939981      6.928796
  C      -3.866168     -5.823497      7.973494
  C      -3.797743     -5.449539      9.321701
  C      -4.225124     -6.307500     10.439218
  O      -4.118383     -5.952174     11.621836
  C      -4.845867     -7.668159     10.143976
  O      -5.074054     -8.210330      9.094710
  F      -5.148319     -8.312980     11.307965
  C      -3.302964     -4.156129      9.657393
  C      -2.928741     -3.291156      8.663552
  C      -3.048935     -3.626831      7.282522
  C      -2.551912     -2.693017      6.340161
  O      -2.670278     -2.745138      5.075316
  H      -0.053704     -2.870639      1.488252
  H      -0.633443      1.384858      1.490658
  H      -2.975061      1.066731      2.268317
  H      -4.829089     -0.242998      2.485573
  H      -6.740141     -5.736949      5.524440
  H     -10.858021     -4.509877      5.075503
  H     -10.249632     -3.387555      2.908602
  H      -6.753052     -3.094685      1.579203
  H      -4.252344     -6.810041      7.744042
  H      -3.233139     -3.883526     10.709686
  H      -2.534687     -2.303057      8.913853
  H      -1.975675     -1.839785      6.742063
  N      -5.271476     -3.214482      5.364113
  N      -6.080726     -2.763262      6.293692
  H      -5.616408     -2.280781      7.072970
  H      -6.792268     -3.441749      6.600754
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.611299561507
  N      -2.502952     -3.495102      2.583425
  C      -1.655838     -4.603872      2.164152
  C      -2.100185     -5.885895      2.831920
  N      -3.560233     -5.901966      3.026082
  C      -4.317701     -5.894524      1.761924
  C      -5.779134     -5.645976      2.094092
  N      -5.859613     -4.777274      3.275435
  Mo     -4.248345     -3.950929      4.157686
  N      -3.664049     -5.305652      5.603343
  C      -3.464808     -6.727809      5.311959
  C      -3.942128     -7.023714      3.906105
  H      -4.033479     -7.366051      6.003398
  H      -2.402476     -6.990660      5.456218
  H      -5.034212     -7.106890      3.903629
  H      -3.523840     -7.973693      3.531405
  H      -6.291475     -5.207354      1.222548
  H      -6.310370     -6.590222      2.313997
  H      -3.924965     -5.074183      1.148401
  H      -4.186801     -6.842097      1.211149
  H      -0.598586     -4.452375      2.440600
  H      -1.680860     -4.693302      1.061411
  H      -1.642762     -5.949786      3.826945
  H      -1.778989     -6.772051      2.255999
  C      -2.026735     -2.273643      2.265693
  C      -0.726129     -2.050530      1.712135
  C      -0.235982     -0.776033      1.454048
  C       1.153226     -0.674630      0.956465
  O       1.904082     -1.617495      0.746062
  C       1.696897      0.718208      0.610528
  O       1.308407      1.446639     -0.249913
  F       2.794382      1.019956      1.362392
  C      -1.016352      0.383439      1.683287
  C      -2.306788      0.207556      2.128206
  C      -2.833120     -1.075002      2.407490
  C      -4.231238     -1.156226      2.642095
  O      -4.866010     -2.196956      2.944588
  C      -7.185897     -4.621675      3.747197
  C      -7.524903     -5.219879      4.963923
  C      -8.838679     -5.175169      5.455696
  C      -9.227762     -5.816016      6.728646
  O     -10.389172     -6.098636      7.025423
  C      -8.128087     -6.037400      7.761219
  O      -7.125383     -5.386443      7.911497
  F      -8.432340     -7.040186      8.621064
  C      -9.840390     -4.542310      4.687496
  C      -9.507667     -3.924873      3.496282
  C      -8.184138     -3.932521      3.011174
  C      -7.846522     -3.161206      1.801479
  O      -8.674674     -2.614188      1.080845
  C      -3.542604     -4.935189      6.933036
  C      -3.860410     -5.819601      7.979012
  C      -3.788482     -5.445280      9.326949
  C      -4.208948     -6.304410     10.446376
  O      -4.093035     -5.951506     11.628636
  C      -4.826975     -7.666998     10.153172
  O      -5.060502     -8.207834      9.104367
  F      -5.122891     -8.313387     11.318047
  C      -3.295303     -4.151085      9.660496
  C      -2.925600     -3.285869      8.665221
  C      -3.049540     -3.621643      7.284754
  C      -2.556168     -2.685348      6.343188
  O      -2.674225     -2.735937      5.078996
  H      -0.055732     -2.878223      1.492141
  H      -0.627124      1.378124      1.471850
  H      -2.968567      1.067569      2.255311
  H      -4.824817     -0.235751      2.482496
  H      -6.741285     -5.747937      5.507843
  H     -10.862898     -4.531721      5.065499
  H     -10.255654     -3.388523      2.910432
  H      -6.757217     -3.055418      1.598473
  H      -4.243706     -6.806986      7.749433
  H      -3.222276     -3.878013     10.712478
  H      -2.531854     -2.297327      8.914257
  H      -1.982187     -1.831346      6.746277
  N      -5.276017     -3.211992      5.367511
  N      -6.092563     -2.789242      6.298792
  H      -5.650989     -2.245326      7.045905
  H      -6.755270     -3.499541      6.639495
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.318614495375
  N      -2.505826     -3.490983      2.591375
  C      -1.654310     -4.602257      2.179837
  C      -2.104796     -5.880797      2.848516
  N      -3.565878     -5.892173      3.033727
  C      -4.313413     -5.882465      1.763860
  C      -5.776683     -5.630651      2.085987
  N      -5.862220     -4.767120      3.270914
  Mo     -4.251921     -3.946274      4.158154
  N      -3.669484     -5.299355      5.606105
  C      -3.482565     -6.723893      5.316997
  C      -3.955930     -7.014726      3.908765
  H      -4.062340     -7.356240      6.004690
  H      -2.424014     -6.998359      5.466662
  H      -5.048099     -7.092891      3.900761
  H      -3.539746     -7.965089      3.532718
  H      -6.280420     -5.185234      1.212830
  H      -6.312783     -6.573711      2.297935
  H      -3.912838     -5.063646      1.153717
  H      -4.180140     -6.831022      1.215359
  H      -0.598359     -4.453291      2.463058
  H      -1.669668     -4.699176      1.077616
  H      -1.654440     -5.943305      3.846639
  H      -1.783246     -6.769250      2.276492
  C      -2.030955     -2.271724      2.270527
  C      -0.730291     -2.055051      1.717736
  C      -0.235547     -0.782893      1.453663
  C       1.154784     -0.688603      0.958046
  O       1.902174     -1.635211      0.752455
  C       1.702327      0.699476      0.598788
  O       1.316442      1.421371     -0.268076
  F       2.801008      1.004427      1.347644
  C      -1.013046      0.380012      1.675973
  C      -2.304813      0.208331      2.120514
  C      -2.834070     -1.072262      2.405911
  C      -4.231408     -1.147971      2.641180
  O      -4.868631     -2.185303      2.948256
  C      -7.188971     -4.617191      3.742200
  C      -7.528235     -5.224329      4.953793
  C      -8.842986     -5.188154      5.443106
  C      -9.229367     -5.834703      6.712900
  O     -10.388315     -6.129734      7.007865
  C      -8.127981     -6.051762      7.742205
  O      -7.127830     -5.395898      7.891748
  F      -8.425610     -7.052515      8.603345
  C      -9.846914     -4.555400      4.676965
  C      -9.514117     -3.929306      3.490728
  C      -8.188749     -3.927908      3.008804
  C      -7.852044     -3.146187      1.805964
  O      -8.681299     -2.598850      1.086837
  C      -3.543875     -4.929119      6.935458
  C      -3.855232     -5.814980      7.982364
  C      -3.775373     -5.443161      9.330685
  C      -4.186933     -6.306003     10.450929
  O      -4.060938     -5.958054     11.633313
  C      -4.803045     -7.669165     10.157754
  O      -5.048992     -8.204246      9.108684
  F      -5.097516     -8.316796     11.322470
  C      -3.282576     -4.149379      9.663677
  C      -2.919288     -3.282561      8.667221
  C      -3.049414     -3.617060      7.286997
  C      -2.558882     -2.677755      6.347570
  O      -2.676770     -2.723882      5.084264
  H      -0.062136     -2.885084      1.503735
  H      -0.621575      1.372947      1.459925
  H      -2.964487      1.070510      2.243003
  H      -4.821517     -0.225587      2.479822
  H      -6.743615     -5.751671      5.496364
  H     -10.869982     -4.550892      5.053530
  H     -10.263604     -3.392380      2.907368
  H      -6.762662     -3.035238      1.604460
  H      -4.237223     -6.803052      7.753370
  H      -3.203940     -3.877658     10.715648
  H      -2.524291     -2.294451      8.915818
  H      -1.985689     -1.825595      6.754854
  N      -5.283688     -3.208510      5.371317
  N      -6.106044     -2.816043      6.302554
  H      -5.695894     -2.213629      7.017018
  H      -6.718870     -3.554597      6.675319
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.590916236376
  N      -2.499767     -3.470581      2.616377
  C      -1.638511     -4.582470      2.218643
  C      -2.100480     -5.857856      2.883694
  N      -3.561876     -5.861387      3.050636
  C      -4.294904     -5.842405      1.773562
  C      -5.760318     -5.584981      2.083195
  N      -5.854268     -4.736733      3.278481
  Mo     -4.251000     -3.922463      4.176736
  N      -3.677551     -5.280791      5.618299
  C      -3.509897     -6.708433      5.330461
  C      -3.968090     -6.986421      3.914620
  H      -4.110571     -7.333516      6.007005
  H      -2.458668     -7.001621      5.494471
  H      -5.060111     -7.058105      3.891760
  H      -3.552872     -7.936774      3.537437
  H      -6.248457     -5.120311      1.211000
  H      -6.306538     -6.526177      2.274024
  H      -3.882032     -5.024864      1.170411
  H      -4.162275     -6.790758      1.224109
  H      -0.584835     -4.440585      2.516720
  H      -1.632844     -4.692122      1.117604
  H      -1.664121     -5.922611      3.887824
  H      -1.775287     -6.747155      2.314575
  C      -2.028992     -2.258277      2.285675
  C      -0.736116     -2.061348      1.711862
  C      -0.234871     -0.798439      1.415905
  C       1.146355     -0.728751      0.891165
  O       1.881197     -1.687180      0.694301
  C       1.700778      0.643382      0.484945
  O       1.306919      1.345306     -0.394472
  F       2.820114      0.953227      1.200051
  C      -1.000036      0.375267      1.629703
  C      -2.287711      0.218105      2.095287
  C      -2.822259     -1.055354      2.409514
  C      -4.215352     -1.116623      2.660345
  O      -4.861799     -2.145147      2.978769
  C      -7.183709     -4.599759      3.748761
  C      -7.530267     -5.241570      4.939873
  C      -8.850458     -5.227899      5.415726
  C      -9.245346     -5.922698      6.656169
  O     -10.403695     -6.245264      6.924612
  C      -8.149893     -6.180055      7.680651
  O      -7.147612     -5.534220      7.862437
  F      -8.454570     -7.207861      8.503695
  C      -9.852468     -4.576326      4.661146
  C      -9.512274     -3.916788      3.496022
  C      -8.181913     -3.898681      3.025342
  C      -7.841875     -3.086166      1.843810
  O      -8.671085     -2.531042      1.130631
  C      -3.550064     -4.913580      6.949748
  C      -3.863936     -5.798360      7.996915
  C      -3.779725     -5.429697      9.346804
  C      -4.195068     -6.291745     10.466756
  O      -4.078754     -5.940602     11.648890
  C      -4.793107     -7.662009     10.174253
  O      -5.029031     -8.202907      9.125307
  F      -5.116991     -8.296740     11.338518
  C      -3.286003     -4.138387      9.682791
  C      -2.920066     -3.272095      8.686909
  C      -3.049939     -3.606507      7.306553
  C      -2.550457     -2.666328      6.375410
  O      -2.664374     -2.703963      5.113336
  H      -0.080769     -2.900250      1.499109
  H      -0.606547      1.361580      1.388871
  H      -2.939536      1.087338      2.209589
  H      -4.794936     -0.187105      2.502240
  H      -6.749936     -5.779046      5.477725
  H     -10.878847     -4.589200      5.028350
  H     -10.261490     -3.370677      2.922272
  H      -6.752244     -2.970245      1.645148
  H      -4.249442     -6.785468      7.769794
  H      -3.208393     -3.867580     10.735199
  H      -2.521396     -2.285813      8.936784
  H      -1.973091     -1.822453      6.793039
  N      -5.290559     -3.201818      5.402365
  N      -6.112927     -2.873581      6.359702
  H      -5.723838     -2.262503      7.074573
  H      -6.713938     -3.639312      6.726760
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.608344292684
  N      -2.490759     -3.438531      2.645513
  C      -1.624807     -4.549744      2.260296
  C      -2.098817     -5.822570      2.920123
  N      -3.561095     -5.816840      3.065268
  C      -4.278576     -5.791048      1.779148
  C      -5.744307     -5.526479      2.074397
  N      -5.848736     -4.687926      3.276591
  Mo     -4.252485     -3.885385      4.193505
  N      -3.698743     -5.255023      5.631753
  C      -3.548702     -6.684135      5.342787
  C      -3.986473     -6.944732      3.917227
  H      -4.172197     -7.303220      6.004670
  H      -2.505624     -6.995499      5.524176
  H      -5.078503     -7.008247      3.877716
  H      -3.573062     -7.894777      3.537767
  H      -6.216723     -5.051397      1.199518
  H      -6.298472     -6.465821      2.249854
  H      -3.854282     -4.976051      1.181452
  H      -4.146702     -6.740101      1.230550
  H      -0.573685     -4.411529      2.571129
  H      -1.603542     -4.665808      1.160475
  H      -1.676371     -5.891185      3.930510
  H      -1.770179     -6.712987      2.353782
  C      -2.012912     -2.237187      2.303060
  C      -0.725581     -2.068539      1.705851
  C      -0.215102     -0.820834      1.369946
  C       1.153315     -0.787928      0.808377
  O       1.871816     -1.762834      0.629414
  C       1.720985      0.561727      0.351214
  O       1.323683      1.239337     -0.545685
  F       2.866900      0.866763      1.024616
  C      -0.961568      0.368009      1.572319
  C      -2.242774      0.236092      2.065470
  C      -2.789423     -1.024448      2.414492
  C      -4.178523     -1.067487      2.684561
  O      -4.838339     -2.086742      3.010387
  C      -7.184154     -4.575338      3.745348
  C      -7.523268     -5.259212      4.915797
  C      -8.844446     -5.281956      5.389367
  C      -9.235221     -6.035474      6.597436
  O     -10.392282     -6.382116      6.844626
  C      -8.140091     -6.336133      7.612398
  O      -7.134556     -5.700637      7.826744
  F      -8.443667     -7.403128      8.386705
  C      -9.855439     -4.618542      4.657387
  C      -9.525014     -3.918648      3.513532
  C      -8.195490     -3.866690      3.041304
  C      -7.888505     -3.010882      1.874625
  O      -8.741927     -2.462505      1.183476
  C      -3.572883     -4.892468      6.966059
  C      -3.885851     -5.777922      8.014583
  C      -3.803062     -5.409725      9.366094
  C      -4.211954     -6.271341     10.489632
  O      -4.111007     -5.906542     11.669217
  C      -4.779022     -7.656305     10.209125
  O      -4.988860     -8.219124      9.166053
  F      -5.113228     -8.276430     11.378379
  C      -3.316025     -4.117370      9.705968
  C      -2.945073     -3.252863      8.711396
  C      -3.068603     -3.589046      7.331299
  C      -2.556623     -2.648405      6.410009
  O      -2.661817     -2.679731      5.148292
  H      -0.086853     -2.921009      1.496333
  H      -0.562380      1.343326      1.300077
  H      -2.881323      1.116551      2.169828
  H      -4.746276     -0.130610      2.525457
  H      -6.737827     -5.804666      5.438621
  H     -10.881971     -4.661047      5.022146
  H     -10.285056     -3.369946      2.957462
  H      -6.740549     -2.844549      1.644209
  H      -4.268840     -6.766629      7.790706
  H      -3.242491     -3.846603     10.758757
  H      -2.545737     -2.266954      8.962167
  H      -1.977341     -1.810305      6.837952
  N      -5.306417     -3.195231      5.431048
  N      -6.135288     -2.975841      6.440914
  H      -5.766853     -2.358623      7.173258
  H      -6.733974     -3.778561      6.801262
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.610877748207
  N      -2.463159     -3.451654      2.649155
  C      -1.608938     -4.566620      2.283985
  C      -2.098747     -5.840093      2.940302
  N      -3.566963     -5.824171      3.076811
  C      -4.278681     -5.789942      1.782461
  C      -5.744720     -5.512305      2.065670
  N      -5.847166     -4.686148      3.275939
  Mo     -4.240961     -3.894074      4.200973
  N      -3.697810     -5.278865      5.649388
  C      -3.568515     -6.706056      5.350133
  C      -4.007524     -6.954256      3.922213
  H      -4.202343     -7.318509      6.008396
  H      -2.530003     -7.032690      5.533276
  H      -5.101143     -7.004964      3.883544
  H      -3.605143     -7.905842      3.536121
  H      -6.210353     -5.031397      1.190048
  H      -6.308268     -6.449258      2.230953
  H      -3.847196     -4.973628      1.190917
  H      -4.147480     -6.736018      1.230524
  H      -0.566997     -4.410770      2.612993
  H      -1.581851     -4.660818      1.181787
  H      -1.678938     -5.911674      3.951972
  H      -1.776597     -6.735050      2.379025
  C      -1.978032     -2.245339      2.284622
  C      -0.692304     -2.055315      1.672113
  C      -0.204412     -0.799297      1.343251
  C       1.156989     -0.737551      0.766434
  O       1.889737     -1.697743      0.569659
  C       1.688391      0.629421      0.317338
  O       1.254867      1.310777     -0.560606
  F       2.839441      0.952008      0.973255
  C      -0.960742      0.377226      1.564693
  C      -2.231340      0.235299      2.071420
  C      -2.765175     -1.028208      2.413246
  C      -4.157605     -1.084880      2.693991
  O      -4.806944     -2.112501      3.016458
  C      -7.181741     -4.582349      3.738992
  C      -7.517361     -5.258830      4.915452
  C      -8.834184     -5.270877      5.398694
  C      -9.229455     -6.010362      6.617414
  O     -10.393327     -6.329428      6.869445
  C      -8.146257     -6.304620      7.652718
  O      -7.139026     -5.671936      7.865693
  F      -8.467279     -7.368317      8.436099
  C      -9.840148     -4.609232      4.662796
  C      -9.513773     -3.919171      3.509284
  C      -8.190047     -3.876068      3.030404
  C      -7.875854     -3.047511      1.849476
  O      -8.718293     -2.496616      1.149633
  C      -3.567403     -4.917548      6.977469
  C      -3.880787     -5.805587      8.024274
  C      -3.815783     -5.430729      9.371685
  C      -4.243150     -6.287085     10.490996
  O      -4.168552     -5.912720     11.670529
  C      -4.834742     -7.662701     10.202036
  O      -4.994760     -8.239088      9.159007
  F      -5.157617     -8.291158     11.369345
  C      -3.327697     -4.134256      9.710978
  C      -2.947435     -3.271819      8.718778
  C      -3.064747     -3.605760      7.337456
  C      -2.561363     -2.668332      6.402887
  O      -2.672917     -2.715236      5.135612
  H      -0.042775     -2.899863      1.445800
  H      -0.570546      1.357624      1.298139
  H      -2.876906      1.108782      2.192652
  H      -4.739608     -0.154848      2.546012
  H      -6.726907     -5.805207      5.433296
  H     -10.865535     -4.642896      5.031544
  H     -10.270423     -3.368755      2.946393
  H      -6.753815     -2.905256      1.631656
  H      -4.261254     -6.794045      7.796059
  H      -3.263183     -3.861316     10.763342
  H      -2.552743     -2.283814      8.969056
  H      -1.986107     -1.814523      6.808716
  N      -5.281026     -3.207124      5.435577
  N      -6.113946     -2.962308      6.441270
  H      -5.734124     -2.311359      7.154112
  H      -6.678392     -3.759186      6.814045
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.612016410300
  N      -2.474481     -3.470597      2.641085
  C      -1.611977     -4.598586      2.285171
  C      -2.105082     -5.863222      2.951769
  N      -3.571041     -5.847364      3.088545
  C      -4.281007     -5.818533      1.796665
  C      -5.751053     -5.536725      2.074961
  N      -5.854613     -4.699910      3.276651
  Mo     -4.253838     -3.904345      4.192536
  N      -3.698418     -5.265925      5.642197
  C      -3.564376     -6.698285      5.362495
  C      -4.005787     -6.971040      3.940753
  H      -4.194229     -7.302285      6.031952
  H      -2.523976     -7.017611      5.546103
  H      -5.097520     -7.031328      3.899570
  H      -3.595392     -7.924550      3.566190
  H      -6.211243     -5.053320      1.196943
  H      -6.318721     -6.469229      2.244171
  H      -3.843221     -5.008507      1.201261
  H      -4.150621     -6.769854      1.252838
  H      -0.568409     -4.456371      2.611576
  H      -1.576493     -4.719499      1.185706
  H      -1.691053     -5.925950      3.964973
  H      -1.781439     -6.761538      2.397693
  C      -2.003002     -2.257594      2.280018
  C      -0.712596     -2.057161      1.689466
  C      -0.225009     -0.795136      1.368751
  C       1.146578     -0.719539      0.820562
  O       1.889057     -1.672085      0.629870
  C       1.676108      0.652613      0.380725
  O       1.253926      1.336021     -0.500103
  F       2.806260      0.986917      1.066407
  C      -0.993119      0.376328      1.576188
  C      -2.269597      0.220637      2.063439
  C      -2.796451     -1.049071      2.399398
  C      -4.185540     -1.100748      2.671954
  O      -4.838545     -2.118719      3.003900
  C      -7.184960     -4.583229      3.745398
  C      -7.528716     -5.244479      4.924595
  C      -8.848607     -5.246147      5.401819
  C      -9.234654     -5.967922      6.628658
  O     -10.391437     -6.291788      6.901867
  C      -8.135181     -6.235834      7.638485
  O      -7.131554     -5.596623      7.823262
  F      -8.435038     -7.274966      8.448611
  C      -9.852025     -4.588750      4.656194
  C      -9.513250     -3.912145      3.499269
  C      -8.183389     -3.882959      3.029876
  C      -7.848616     -3.073064      1.849863
  O      -8.672629     -2.520320      1.136179
  C      -3.557992     -4.904734      6.968580
  C      -3.868803     -5.799003      8.006773
  C      -3.790541     -5.438779      9.356557
  C      -4.217864     -6.312738     10.462905
  O      -4.131789     -5.968934     11.649690
  C      -4.804409     -7.682482     10.143043
  O      -4.985778     -8.223201      9.083911
  F      -5.153790     -8.331123     11.292458
  C      -3.295540     -4.148551      9.702077
  C      -2.921463     -3.276889      8.711425
  C      -3.050675     -3.601746      7.328494
  C      -2.550705     -2.661097      6.392666
  O      -2.663622     -2.702345      5.128652
  H      -0.052948     -2.892804      1.479598
  H      -0.607311      1.362144      1.317871
  H      -2.922372      1.088584      2.178988
  H      -4.759360     -0.165638      2.522425
  H      -6.745233     -5.783779      5.454420
  H     -10.878595     -4.611749      5.021821
  H     -10.264878     -3.361440      2.928168
  H      -6.784434     -2.956307      1.661073
  H      -4.254252     -6.785267      7.772075
  H      -3.222552     -3.884126     10.756023
  H      -2.521092     -2.293204      8.967534
  H      -1.969403     -1.818597      6.806759
  N      -5.286290     -3.184135      5.427307
  N      -6.086922     -2.911348      6.385876
  H      -5.736774     -2.267266      7.079868
  H      -6.626251     -3.675444      6.753783
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.288222019610
  N      -2.478996     -3.454823      2.653007
  C      -1.611575     -4.573445      2.298026
  C      -2.105046     -5.840297      2.959410
  N      -3.573441     -5.823268      3.086862
  C      -4.271057     -5.786922      1.786750
  C      -5.741523     -5.504756      2.053144
  N      -5.854529     -4.684414      3.266436
  Mo     -4.257132     -3.895866      4.196197
  N      -3.707043     -5.265746      5.647110
  C      -3.588679     -6.698179      5.357074
  C      -4.018623     -6.952555      3.927115
  H      -4.234923     -7.300056      6.012568
  H      -2.555169     -7.033785      5.550036
  H      -5.110820     -7.005674      3.876824
  H      -3.610533     -7.903655      3.545101
  H      -6.191332     -5.010723      1.176259
  H      -6.312396     -6.438382      2.205277
  H      -3.826685     -4.974007      1.200662
  H      -4.135984     -6.735438      1.239463
  H      -0.569878     -4.421246      2.630628
  H      -1.571806     -4.689154      1.198223
  H      -1.694308     -5.906144      3.974224
  H      -1.780065     -6.737506      2.403797
  C      -2.005793     -2.251439      2.283687
  C      -0.715260     -2.068969      1.691729
  C      -0.219514     -0.814978      1.356907
  C       1.152816     -0.757262      0.806922
  O       1.889868     -1.717795      0.632370
  C       1.694596      0.605262      0.353389
  O       1.279917      1.281547     -0.536709
  F       2.825751      0.937895      1.038548
  C      -0.979738      0.364400      1.553601
  C      -2.257488      0.223648      2.046354
  C      -2.792433     -1.039066      2.396131
  C      -4.181879     -1.085455      2.676975
  O      -4.834844     -2.103266      3.015027
  C      -7.187879     -4.583034      3.733025
  C      -7.527658     -5.263187      4.903728
  C      -8.846132     -5.275320      5.383612
  C      -9.232043     -6.011746      6.603514
  O     -10.390315     -6.340372      6.868057
  C      -8.135197     -6.290209      7.620955
  O      -7.131497     -5.649279      7.818267
  F      -8.436732     -7.341906      8.418104
  C      -9.852931     -4.611781      4.647391
  C      -9.519978     -3.915962      3.500269
  C      -8.191125     -3.871472      3.029457
  C      -7.859158     -3.030890      1.867113
  O      -8.689100     -2.464429      1.165834
  C      -3.562569     -4.904251      6.975215
  C      -3.863160     -5.796389      8.021237
  C      -3.781194     -5.429483      9.370142
  C      -4.196427     -6.296043     10.487336
  O      -4.099677     -5.938875     11.669543
  C      -4.780826     -7.672824     10.191592
  O      -4.969949     -8.231514      9.143188
  F      -5.115904     -8.304641     11.354240
  C      -3.291590     -4.135725      9.708971
  C      -2.925006     -3.267826      8.714388
  C      -3.057449     -3.597341      7.333335
  C      -2.563628     -2.653420      6.400279
  O      -2.676886     -2.692189      5.136447
  H      -0.061610     -2.914494      1.492713
  H      -0.587113      1.343758      1.284411
  H      -2.903851      1.097704      2.155320
  H      -4.755661     -0.150913      2.525272
  H      -6.740725     -5.808538      5.424006
  H     -10.878864     -4.643736      5.014671
  H     -10.273663     -3.360271      2.940843
  H      -6.776886     -2.899292      1.678542
  H      -4.242788     -6.785044      7.793437
  H      -3.215147     -3.866650     10.761724
  H      -2.527115     -2.281448      8.965182
  H      -1.989640     -1.805364      6.814908
  N      -5.301240     -3.193627      5.432740
  N      -6.123257     -2.968275      6.415369
  H      -5.808789     -2.275591      7.096776
  H      -6.631707     -3.778925      6.806999
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.612238611080
  N      -2.500698     -3.451260      2.649351
  C      -1.635023     -4.557925      2.277227
  C      -2.114266     -5.827656      2.940671
  N      -3.584707     -5.815556      3.070566
  C      -4.277434     -5.778112      1.765430
  C      -5.746057     -5.497453      2.026081
  N      -5.862344     -4.681309      3.243029
  Mo     -4.264830     -3.900405      4.181812
  N      -3.712157     -5.271954      5.638447
  C      -3.603839     -6.704415      5.340189
  C      -4.031718     -6.947431      3.906250
  H      -4.257972     -7.305364      5.988224
  H      -2.573993     -7.049826      5.535247
  H      -5.124925     -6.994729      3.855914
  H      -3.627416     -7.897029      3.517770
  H      -6.193851     -5.004637      1.148425
  H      -6.315341     -6.432621      2.176511
  H      -3.831927     -4.963119      1.183612
  H      -4.137851     -6.725285      1.217388
  H      -0.588919     -4.393877      2.593451
  H      -1.615537     -4.664631      1.176094
  H      -1.696239     -5.891451      3.953187
  H      -1.788545     -6.723337      2.382348
  C      -2.021244     -2.254591      2.280456
  C      -0.719480     -2.083827      1.716000
  C      -0.213008     -0.835373      1.381015
  C       1.173308     -0.787168      0.865562
  O       1.913488     -1.751175      0.720641
  C       1.736438      0.572113      0.430659
  O       1.368172      1.240998     -0.485189
  F       2.823831      0.916038      1.179572
  C      -0.974357      0.347916      1.550705
  C      -2.262137      0.217147      2.024146
  C      -2.805906     -1.040446      2.377554
  C      -4.198798     -1.085223      2.656529
  O      -4.847510     -2.102624      3.007999
  C      -7.196613     -4.589420      3.711748
  C      -7.526676     -5.273264      4.884364
  C      -8.840907     -5.289223      5.374172
  C      -9.218660     -6.015694      6.604716
  O     -10.375612     -6.350513      6.871457
  C      -8.118421     -6.274364      7.633173
  O      -7.116600     -5.620698      7.820133
  F      -8.411835     -7.320425      8.445438
  C      -9.855135     -4.632080      4.641902
  C      -9.534090     -3.930451      3.494896
  C      -8.208427     -3.872929      3.017078
  C      -7.883340     -3.007690      1.867346
  O      -8.721818     -2.428391      1.180073
  C      -3.562350     -4.906143      6.967972
  C      -3.847342     -5.794698      8.025399
  C      -3.755370     -5.418458      9.372395
  C      -4.143008     -6.278012     10.505713
  O      -4.013875     -5.909000     11.681302
  C      -4.731032     -7.661154     10.243740
  O      -4.961858     -8.230149      9.209548
  F      -5.011289     -8.284328     11.424928
  C      -3.273145     -4.119393      9.699481
  C      -2.921615     -3.256370      8.697691
  C      -3.061263     -3.593305      7.320100
  C      -2.579726     -2.644194      6.387090
  O      -2.696439     -2.680292      5.124469
  H      -0.060663     -2.935171      1.547000
  H      -0.572898      1.322359      1.279848
  H      -2.906725      1.094858      2.117823
  H      -4.776327     -0.155159      2.493633
  H      -6.732276     -5.816407      5.398144
  H     -10.878505     -4.668042      5.016516
  H     -10.291821     -3.375760      2.944730
  H      -6.777727     -2.855483      1.678614
  H      -4.218808     -6.786820      7.806980
  H      -3.187557     -3.843620     10.750041
  H      -2.527641     -2.265800      8.939469
  H      -2.016306     -1.787392      6.801141
  N      -5.316102     -3.206313      5.414559
  N      -6.164085     -3.007141      6.419198
  H      -5.877863     -2.278509      7.099087
  H      -6.663072     -3.851703      6.841296
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.612527812850
  N      -2.491334     -3.441564      2.661673
  C      -1.618080     -4.550845      2.316512
  C      -2.119280     -5.815369      2.974590
  N      -3.591124     -5.789360      3.082550
  C      -4.265431     -5.739658      1.768282
  C      -5.736121     -5.452900      2.013413
  N      -5.861035     -4.658359      3.243311
  Mo     -4.267554     -3.881243      4.190148
  N      -3.732920     -5.258883      5.649129
  C      -3.647100     -6.692434      5.347827
  C      -4.060242     -6.921213      3.906467
  H      -4.321601     -7.284721      5.983326
  H      -2.626826     -7.057713      5.556223
  H      -5.153047     -6.955547      3.842023
  H      -3.662295     -7.872797      3.516596
  H      -6.167303     -4.940519      1.138321
  H      -6.314790     -6.385876      2.138054
  H      -3.807694     -4.923123      1.198385
  H      -4.124254     -6.683882      1.215701
  H      -0.580221     -4.386996      2.660770
  H      -1.568497     -4.664749      1.217015
  H      -1.717886     -5.881711      3.993584
  H      -1.793612     -6.714811      2.422381
  C      -2.010745     -2.251111      2.281973
  C      -0.714434     -2.092476      1.700311
  C      -0.202810     -0.848842      1.355933
  C       1.177586     -0.812725      0.822873
  O       1.908489     -1.782732      0.671748
  C       1.742908      0.540304      0.371154
  O       1.361046      1.207481     -0.540503
  F       2.855449      0.872480      1.086926
  C      -0.952609      0.341462      1.531877
  C      -2.237052      0.221361      2.017554
  C      -2.786767     -1.031606      2.379058
  C      -4.177672     -1.068048      2.664022
  O      -4.831425     -2.083487      3.012803
  C      -7.195845     -4.585495      3.714235
  C      -7.519817     -5.289759      4.876834
  C      -8.834502     -5.324331      5.365078
  C      -9.210404     -6.077858      6.580337
  O     -10.365278     -6.431422      6.831745
  C      -8.115028     -6.347494      7.612008
  O      -7.116949     -5.693761      7.819100
  F      -8.410940     -7.407547      8.406041
  C      -9.853642     -4.662683      4.643228
  C      -9.538134     -3.940803      3.507288
  C      -8.212936     -3.867080      3.030585
  C      -7.892306     -2.985146      1.892269
  O      -8.734931     -2.406236      1.209565
  C      -3.577541     -4.895216      6.976935
  C      -3.853324     -5.786395      8.034582
  C      -3.756627     -5.412573      9.381681
  C      -4.137437     -6.276109     10.514082
  O      -4.021891     -5.903091     11.689829
  C      -4.706454     -7.666836     10.250811
  O      -4.912857     -8.245511      9.216643
  F      -5.001578     -8.285040     11.431011
  C      -3.279177     -4.111914      9.710052
  C      -2.933180     -3.246697      8.708478
  C      -3.075562     -3.582261      7.330323
  C      -2.590415     -2.635201      6.399133
  O      -2.700607     -2.674258      5.135139
  H      -0.067096     -2.950401      1.521893
  H      -0.546480      1.312043      1.254824
  H      -2.874739      1.103952      2.113290
  H      -4.749868     -0.134224      2.504052
  H      -6.722357     -5.835999      5.382491
  H     -10.876933     -4.713429      5.016433
  H     -10.300833     -3.383835      2.965573
  H      -6.793732     -2.830060      1.703785
  H      -4.220523     -6.780467      7.817918
  H      -3.190711     -3.838068     10.760893
  H      -2.539845     -2.255846      8.950212
  H      -2.027996     -1.778080      6.813267
  N      -5.330827     -3.191625      5.416732
  N      -6.184508     -3.018983      6.419682
  H      -5.934091     -2.257786      7.077198
  H      -6.643426     -3.886597      6.850014
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.613099900176
  N      -2.498712     -3.447002      2.665851
  C      -1.623145     -4.558427      2.329660
  C      -2.127126     -5.819569      2.991470
  N      -3.599718     -5.790478      3.089166
  C      -4.262597     -5.738822      1.768385
  C      -5.734079     -5.444621      2.000427
  N      -5.864793     -4.655525      3.233127
  Mo     -4.275035     -3.882685      4.187470
  N      -3.746519     -5.259539      5.651489
  C      -3.673803     -6.694434      5.353010
  C      -4.077733     -6.921592      3.908407
  H      -4.360412     -7.277695      5.984390
  H      -2.659309     -7.070500      5.570129
  H      -5.169992     -6.952721      3.835912
  H      -3.679479     -7.873728      3.520330
  H      -6.153919     -4.924857      1.124113
  H      -6.319221     -6.374655      2.115594
  H      -3.795920     -4.925020      1.202370
  H      -4.120274     -6.684401      1.218576
  H      -0.587160     -4.392015      2.677017
  H      -1.569142     -4.678062      1.230997
  H      -1.732175     -5.881300      4.013270
  H      -1.799718     -6.721976      2.445217
  C      -2.018596     -2.256040      2.280876
  C      -0.718010     -2.095461      1.708887
  C      -0.206974     -0.851953      1.362991
  C       1.179148     -0.813814      0.845272
  O       1.913966     -1.782304      0.704729
  C       1.747053      0.539802      0.398860
  O       1.381831      1.200938     -0.523733
  F       2.838709      0.883793      1.141164
  C      -0.961655      0.336715      1.525612
  C      -2.249120      0.215221      2.002718
  C      -2.797546     -1.037283      2.367893
  C      -4.188281     -1.071629      2.654293
  O      -4.840823     -2.083495      3.014216
  C      -7.200344     -4.585470      3.700653
  C      -7.526300     -5.282699      4.866274
  C      -8.841534     -5.314827      5.351317
  C      -9.215772     -6.050187      6.577299
  O     -10.368003     -6.411540      6.830273
  C      -8.119939     -6.297654      7.612787
  O      -7.123109     -5.637542      7.808391
  F      -8.411631     -7.343337      8.425676
  C      -9.860379     -4.661659      4.621417
  C      -9.542923     -3.945497      3.482524
  C      -8.215867     -3.870703      3.011292
  C      -7.885854     -2.987695      1.877578
  O      -8.722770     -2.403815      1.192028
  C      -3.582112     -4.896116      6.977924
  C      -3.841927     -5.792045      8.036243
  C      -3.729998     -5.422000      9.383341
  C      -4.085124     -6.293220     10.518409
  O      -3.957085     -5.922407     11.693371
  C      -4.637316     -7.691323     10.259106
  O      -4.846859     -8.270918      9.226284
  F      -4.910587     -8.315278     11.441510
  C      -3.258958     -4.118863      9.710008
  C      -2.927729     -3.249605      8.707037
  C      -3.079677     -3.583059      7.329727
  C      -2.599371     -2.632986      6.398660
  O      -2.710241     -2.669817      5.135340
  H      -0.064824     -2.950723      1.543122
  H      -0.556321      1.307032      1.246085
  H      -2.889638      1.096563      2.090779
  H      -4.760530     -0.138785      2.489636
  H      -6.728998     -5.822376      5.379161
  H     -10.884463     -4.711226      4.992530
  H     -10.304466     -3.392217      2.935956
  H      -6.793809     -2.835254      1.701546
  H      -4.202717     -6.788964      7.819785
  H      -3.160040     -3.847356     10.760483
  H      -2.535428     -2.258024      8.947352
  H      -2.038191     -1.775501      6.814210
  N      -5.343810     -3.189666      5.411416
  N      -6.204305     -3.031138      6.410867
  H      -5.986063     -2.246882      7.050722
  H      -6.642326     -3.902423      6.859006
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.613694125129
  N      -2.507321     -3.450643      2.668513
  C      -1.627196     -4.564351      2.343675
  C      -2.134891     -5.821945      3.008861
  N      -3.608000     -5.790438      3.095944
  C      -4.260300     -5.737593      1.769267
  C      -5.732398     -5.433469      1.988167
  N      -5.869207     -4.650682      3.224192
  Mo     -4.283708     -3.881501      4.184619
  N      -3.765945     -5.256586      5.653162
  C      -3.706469     -6.693288      5.359616
  C      -4.094049     -6.921353      3.910351
  H      -4.408843     -7.264936      5.984936
  H      -2.699505     -7.080836      5.590978
  H      -5.185224     -6.954776      3.824664
  H      -3.689230     -7.872705      3.527166
  H      -6.138657     -4.903975      1.111212
  H      -6.325680     -6.359554      2.091545
  H      -3.783849     -4.928804      1.204925
  H      -4.119366     -6.686047      1.224116
  H      -0.594265     -4.394875      2.696987
  H      -1.564856     -4.691304      1.246557
  H      -1.748017     -5.878734      4.034066
  H      -1.805204     -6.727401      2.469117
  C      -2.027349     -2.259943      2.278517
  C      -0.720991     -2.098237      1.718562
  C      -0.209562     -0.855322      1.371372
  C       1.183612     -0.815898      0.873163
  O       1.921187     -1.783686      0.743488
  C       1.755951      0.537875      0.432674
  O       1.404692      1.196738     -0.496756
  F       2.838326      0.882114      1.188554
  C      -0.969701      0.331853      1.517647
  C      -2.260920      0.209261      1.983529
  C      -2.808918     -1.042279      2.353159
  C      -4.199017     -1.074256      2.640620
  O      -4.852042     -2.080592      3.014289
  C      -7.205769     -4.582654      3.689004
  C      -7.531554     -5.273907      4.857706
  C      -8.847592     -5.307917      5.340592
  C      -9.216950     -6.028194      6.576575
  O     -10.368654     -6.383306      6.841893
  C      -8.117578     -6.254540      7.611406
  O      -7.120754     -5.589507      7.793833
  F      -8.400096     -7.288768      8.440318
  C      -9.868236     -4.666434      4.602643
  C      -9.551053     -3.955729      3.460063
  C      -8.222636     -3.876032      2.993481
  C      -7.886163     -2.990179      1.864543
  O      -8.719981     -2.405565      1.175237
  C      -3.591001     -4.894384      6.977801
  C      -3.837182     -5.795059      8.035715
  C      -3.706618     -5.430619      9.382949
  C      -4.034492     -6.310304     10.519926
  O      -3.887802     -5.944477     11.694184
  C      -4.568170     -7.715826     10.263812
  O      -4.778283     -8.297097      9.232086
  F      -4.823451     -8.344377     11.447805
  C      -3.238568     -4.126476      9.708791
  C      -2.921433     -3.252812      8.704929
  C      -3.085445     -3.582883      7.328387
  C      -2.606875     -2.631497      6.397176
  O      -2.719598     -2.664716      5.134819
  H      -0.062058     -2.951349      1.568010
  H      -0.564850      1.301755      1.235655
  H      -2.904305      1.089253      2.061766
  H      -4.770340     -0.141937      2.469218
  H      -6.733320     -5.806597      5.375857
  H     -10.892975     -4.718470      4.971619
  H     -10.314098     -3.408337      2.908285
  H      -6.799391     -2.840188      1.696905
  H      -4.194384     -6.793694      7.819230
  H      -3.127870     -3.858255     10.758878
  H      -2.527967     -2.261572      8.944577
  H      -2.043799     -1.776335      6.815012
  N      -5.357979     -3.180005      5.404926
  N      -6.221604     -3.039573      6.401491
  H      -6.045623     -2.230492      7.022143
  H      -6.634204     -3.915108      6.866583
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.614258802748
  N      -2.515211     -3.453128      2.669682
  C      -1.629712     -4.569060      2.360797
  C      -2.142666     -5.823636      3.028929
  N      -3.616158     -5.789785      3.103537
  C      -4.257745     -5.735625      1.771476
  C      -5.730301     -5.419393      1.977726
  N      -5.872576     -4.643602      3.217323
  Mo     -4.291089     -3.877538      4.182151
  N      -3.786754     -5.251877      5.654742
  C      -3.744408     -6.690616      5.366573
  C      -4.112382     -6.920005      3.912127
  H      -4.465726     -7.247832      5.983738
  H      -2.747354     -7.092567      5.615361
  H      -5.202094     -6.955767      3.810336
  H      -3.700324     -7.870875      3.535564
  H      -6.120826     -4.877948      1.100757
  H      -6.333711     -6.340162      2.066957
  H      -3.770682     -4.933125      1.207902
  H      -4.120243     -6.687517      1.231534
  H      -0.600867     -4.396076      2.722851
  H      -1.555327     -4.704426      1.265674
  H      -1.765837     -5.875725      4.058171
  H      -1.809625     -6.731991      2.496321
  C      -2.034803     -2.262875      2.274723
  C      -0.723221     -2.100203      1.725191
  C      -0.211542     -0.858151      1.375838
  C       1.187734     -0.818330      0.894878
  O       1.926956     -1.785926      0.774948
  C       1.766026      0.535808      0.463338
  O       1.432288      1.192578     -0.473796
  F       2.834962      0.881121      1.237673
  C      -0.976256      0.327856      1.506259
  C      -2.270865      0.204406      1.961336
  C      -2.818537     -1.045836      2.336389
  C      -4.207622     -1.074346      2.626845
  O      -4.861404     -2.073846      3.016314
  C      -7.209721     -4.578610      3.680472
  C      -7.534532     -5.264476      4.852311
  C      -8.851568     -5.302972      5.332380
  C      -9.216198     -6.008562      6.578162
  O     -10.364356     -6.373437      6.847168
  C      -8.114997     -6.217637      7.611758
  O      -7.116790     -5.551144      7.783536
  F      -8.393666     -7.237920      8.457680
  C      -9.874656     -4.675299      4.586120
  C      -9.558561     -3.969139      3.440178
  C      -8.229130     -3.882274      2.978500
  C      -7.888978     -2.994161      1.852693
  O      -8.721407     -2.411480      1.159692
  C      -3.599089     -4.891939      6.977356
  C      -3.830890     -5.798206      8.034463
  C      -3.680051     -5.440872      9.381451
  C      -3.983376     -6.329162     10.518988
  O      -3.827645     -5.965938     11.692727
  C      -4.506322     -7.738720     10.264407
  O      -4.714941     -8.321418      9.233206
  F      -4.753319     -8.369312     11.449026
  C      -3.215002     -4.136033      9.707796
  C      -2.913346     -3.256785      8.703892
  C      -3.090417     -3.582264      7.328008
  C      -2.612032     -2.629940      6.397020
  O      -2.725388     -2.660031      5.135352
  H      -0.059613     -2.951477      1.587864
  H      -0.571949      1.297077      1.220932
  H      -2.916878      1.083235      2.029215
  H      -4.777471     -0.142468      2.447782
  H      -6.735023     -5.788054      5.377113
  H     -10.900020     -4.731748      4.952583
  H     -10.324047     -3.428758      2.883407
  H      -6.805071     -2.843793      1.691545
  H      -4.186263     -6.797651      7.818111
  H      -3.092498     -3.872005     10.757534
  H      -2.519274     -2.265874      8.943493
  H      -2.045203     -1.778281      6.817543
  N      -5.370321     -3.166692      5.399336
  N      -6.235929     -3.045556      6.392186
  H      -6.108843     -2.213634      6.992540
  H      -6.624928     -3.922906      6.871586
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.614785214730
  N      -2.521256     -3.453920      2.672903
  C      -1.629671     -4.571138      2.380951
  C      -2.148044     -5.823462      3.050171
  N      -3.622012     -5.788235      3.112540
  C      -4.253953     -5.733345      1.775471
  C      -5.726846     -5.405079      1.968801
  N      -5.875386     -4.637454      3.212652
  Mo     -4.298079     -3.873447      4.182072
  N      -3.807675     -5.246454      5.658236
  C      -3.781128     -6.686956      5.375196
  C      -4.126751     -6.918562      3.915270
  H      -4.521967     -7.229491      5.982873
  H      -2.794733     -7.102346      5.643333
  H      -5.214445     -6.959812      3.795613
  H      -3.704447     -7.867933      3.546414
  H      -6.101135     -4.851554      1.092224
  H      -6.340160     -6.320446      2.042586
  H      -3.756786     -4.937551      1.211789
  H      -4.120352     -6.688891      1.241102
  H      -0.605811     -4.393474      2.753733
  H      -1.541619     -4.713655      1.287982
  H      -1.781407     -5.872011      4.083370
  H      -1.811355     -6.733950      2.523719
  C      -2.040109     -2.264759      2.273070
  C      -0.723315     -2.102027      1.733908
  C      -0.212145     -0.861414      1.379557
  C       1.192532     -0.821188      0.914249
  O       1.932966     -1.788680      0.802575
  C       1.772966      0.532134      0.482503
  O       1.446224      1.185660     -0.459322
  F       2.839124      0.877626      1.260490
  C      -0.981901      0.323218      1.492256
  C      -2.279449      0.199506      1.937688
  C      -2.826441     -1.048764      2.320303
  C      -4.214875     -1.074584      2.612765
  O      -4.869502     -2.067148      3.017701
  C      -7.213823     -4.574229      3.672723
  C      -7.538510     -5.256071      4.846843
  C      -8.856519     -5.297869      5.325104
  C      -9.218779     -5.995056      6.576414
  O     -10.367707     -6.353234      6.853096
  C      -8.116875     -6.195346      7.609015
  O      -7.114900     -5.531628      7.773748
  F      -8.394672     -7.206822      8.465317
  C      -9.880836     -4.680115      4.572358
  C      -9.565080     -3.977458      3.423881
  C      -8.234961     -3.885046      2.965953
  C      -7.892220     -2.993666      1.843726
  O      -8.723439     -2.412816      1.147556
  C      -3.608363     -4.889140      6.978959
  C      -3.828305     -5.800549      8.034615
  C      -3.661113     -5.449516      9.381210
  C      -3.942957     -6.346215     10.518021
  O      -3.773939     -5.988304     11.691471
  C      -4.443045     -7.763732     10.262432
  O      -4.638635     -8.350000      9.230713
  F      -4.681226     -8.398773     11.446424
  C      -3.198135     -4.144252      9.708607
  C      -2.908030     -3.260341      8.705092
  C      -3.095695     -3.581598      7.329668
  C      -2.616655     -2.629171      6.398204
  O      -2.731095     -2.656650      5.137128
  H      -0.055439     -2.952006      1.610833
  H      -0.578496      1.291294      1.201791
  H      -2.928377      1.076901      1.993925
  H      -4.783733     -0.143712      2.424627
  H      -6.738610     -5.774693      5.375397
  H     -10.906914     -4.740361      4.936250
  H     -10.332221     -3.442634      2.862999
  H      -6.809813     -2.841434      1.688334
  H      -4.182939     -6.800343      7.818014
  H      -3.065836     -3.884101     10.758063
  H      -2.513056     -2.269939      8.945108
  H      -2.046559     -1.780569      6.820577
  N      -5.381615     -3.151280      5.395155
  N      -6.246776     -3.048224      6.384190
  H      -6.170004     -2.196562      6.964334
  H      -6.612770     -3.927489      6.872656
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.615366028795
  N      -2.527311     -3.453201      2.672681
  C      -1.629131     -4.571811      2.400025
  C      -2.152311     -5.822517      3.070493
  N      -3.626426     -5.787121      3.120431
  C      -4.249617     -5.731868      1.779326
  C      -5.722480     -5.389475      1.961345
  N      -5.876185     -4.630180      3.209396
  Mo     -4.301957     -3.868079      4.181040
  N      -3.826555     -5.241025      5.659645
  C      -3.819980     -6.683218      5.382133
  C      -4.140221     -6.917608      3.916546
  H      -4.583197     -7.207540      5.978587
  H      -2.847053     -7.114863      5.672347
  H      -5.225210     -6.965424      3.776654
  H      -3.706407     -7.865322      3.556900
  H      -6.079485     -4.822729      1.085836
  H      -6.347084     -6.298124      2.018647
  H      -3.742083     -4.944269      1.213931
  H      -4.122208     -6.691765      1.251309
  H      -0.610684     -4.388594      2.783767
  H      -1.526619     -4.722209      1.309563
  H      -1.796565     -5.867527      4.107717
  H      -1.811000     -6.734723      2.550293
  C      -2.045566     -2.264991      2.268040
  C      -0.723826     -2.101385      1.739063
  C      -0.214044     -0.862161      1.378542
  C       1.195486     -0.821355      0.927471
  O       1.939012     -1.787709      0.829930
  C       1.781070      0.532627      0.504481
  O       1.469310      1.185085     -0.443009
  F       2.834860      0.878966      1.298581
  C      -0.989054      0.320630      1.473038
  C      -2.289166      0.196072      1.909285
  C      -2.834622     -1.050141      2.300637
  C      -4.221697     -1.072886      2.598029
  O      -4.876030     -2.057206      3.021689
  C      -7.214858     -4.570965      3.668580
  C      -7.536209     -5.248123      4.846148
  C      -8.854308     -5.295974      5.324414
  C      -9.211174     -5.983038      6.582865
  O     -10.358074     -6.345929      6.864012
  C      -8.109159     -6.169742      7.614108
  O      -7.103489     -5.509112      7.769716
  F      -8.388217     -7.166431      8.486845
  C      -9.882264     -4.691625      4.566224
  C      -9.570132     -3.993053      3.414010
  C      -8.240430     -3.892599      2.957610
  C      -7.900811     -2.999844      1.835505
  O      -8.733987     -2.424878      1.137045
  C      -3.613727     -4.887570      6.978252
  C      -3.825291     -5.804169      8.031843
  C      -3.641002     -5.461072      9.377862
  C      -3.909562     -6.365241     10.512366
  O      -3.739589     -6.010952     11.686573
  C      -4.410775     -7.781561     10.253073
  O      -4.596956     -8.367815      9.219628
  F      -4.661866     -8.415482     11.434896
  C      -3.175914     -4.157299      9.707824
  C      -2.895538     -3.268355      8.705720
  C      -3.094965     -3.583468      7.330591
  C      -2.614491     -2.631017      6.399109
  O      -2.730618     -2.655456      5.138572
  H      -0.051475     -2.949510      1.630227
  H      -0.587157      1.287540      1.176440
  H      -2.941351      1.071660      1.953604
  H      -4.789909     -0.143452      2.400141
  H      -6.734115     -5.758635      5.378600
  H     -10.908290     -4.757490      4.929202
  H     -10.341094     -3.465893      2.849704
  H      -6.818685     -2.840750      1.683230
  H      -4.183691     -6.802566      7.814424
  H      -3.033950     -3.902253     10.757178
  H      -2.497802     -2.279481      8.947083
  H      -2.039092     -1.786837      6.823515
  N      -5.387059     -3.133665      5.392229
  N      -6.249860     -3.049278      6.377213
  H      -6.232217     -2.180028      6.932925
  H      -6.594428     -3.927280      6.873785
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -3034.078746482247
  N      -2.530754     -3.451445      2.675056
  C      -1.624991     -4.570132      2.423658
  C      -2.152745     -5.820613      3.092939
  N      -3.627122     -5.786983      3.130287
  C      -4.242586     -5.732245      1.785598
  C      -5.715371     -5.376280      1.956307
  N      -5.875182     -4.625738      3.208819
  Mo     -4.304206     -3.864475      4.183252
  N      -3.843655     -5.237263      5.663683
  C      -3.855238     -6.680637      5.390880
  C      -4.147904     -6.918644      3.919723
  H      -4.640316     -7.187014      5.975011
  H      -2.896331     -7.126953      5.704054
  H      -5.229411     -6.976258      3.758212
  H      -3.699684     -7.863466      3.570310
  H      -6.054814     -4.796807      1.082110
  H      -6.350725     -6.278188      1.996411
  H      -3.725467     -4.953143      1.217545
  H      -4.121521     -6.696572      1.264264
  H      -0.613350     -4.379978      2.821005
  H      -1.505748     -4.726677      1.335899
  H      -1.808349     -5.863512      4.134188
  H      -1.805547     -6.733334      2.577844
  C      -2.048823     -2.264007      2.265872
  C      -0.722488     -2.098547      1.746716
  C      -0.215879     -0.860482      1.378463
  C       1.197990     -0.817054      0.940574
  O       1.942027     -1.782935      0.845014
  C       1.779619      0.535637      0.507384
  O       1.466826      1.179695     -0.445546
  F       2.834147      0.889078      1.297015
  C      -0.997487      0.319319      1.453860
  C      -2.299614      0.193005      1.882134
  C      -2.842021     -1.051214      2.283256
  C      -4.228174     -1.072536      2.584648
  O      -4.881069     -2.049136      3.026595
  C      -7.214995     -4.566831      3.664600
  C      -7.535800     -5.238255      4.845659
  C      -8.854379     -5.288486      5.323688
  C      -9.209641     -5.966590      6.587566
  O     -10.357179     -6.326314      6.872691
  C      -8.107857     -6.150965      7.616647
  O      -7.094635     -5.499939      7.764901
  F      -8.393172     -7.136783      8.500390
  C      -9.883524     -4.694154      4.559663
  C      -9.572407     -4.000945      3.403721
  C      -8.242740     -3.895945      2.949014
  C      -7.906128     -3.002478      1.826475
  O      -8.740576     -2.436212      1.122922
  C      -3.619685     -4.888057      6.980733
  C      -3.827473     -5.809098      8.031595
  C      -3.630128     -5.473636      9.377250
  C      -3.892140     -6.384089     10.508566
  O      -3.707956     -6.039156     11.683266
  C      -4.382745     -7.803176     10.243325
  O      -4.552062     -8.390166      9.207441
  F      -4.638086     -8.441164     11.421896
  C      -3.159462     -4.172597      9.710352
  C      -2.883777     -3.279599      8.710184
  C      -3.093016     -3.588150      7.335043
  C      -2.610250     -2.636357      6.403142
  O      -2.728511     -2.658308      5.142972
  H      -0.045077     -2.944312      1.652367
  H      -0.598185      1.285106      1.150122
  H      -2.956022      1.065917      1.914253
  H      -4.797047     -0.145598      2.376228
  H      -6.733179     -5.743892      5.381455
  H     -10.909890     -4.762570      4.921180
  H     -10.345107     -3.479970      2.835444
  H      -6.822241     -2.835247      1.676918
  H      -4.191890     -6.804986      7.812619
  H      -3.009636     -3.922784     10.759816
  H      -2.481486     -2.293093      8.953478
  H      -2.029609     -1.796236      6.828526
  N      -5.390008     -3.116583      5.391485
  N      -6.248612     -3.047102      6.372244
  H      -6.289164     -2.164937      6.903656
  H      -6.576171     -3.923068      6.870743
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.615276069236
  N      -2.533999     -3.449940      2.677409
  C      -1.620853     -4.568497      2.447573
  C      -2.153202     -5.818740      3.115729
  N      -3.627753     -5.786884      3.140376
  C      -4.235415     -5.732791      1.792099
  C      -5.707936     -5.363146      1.951425
  N      -5.873996     -4.621295      3.208249
  Mo     -4.306254     -3.860846      4.185411
  N      -3.860850     -5.233398      5.667703
  C      -3.890731     -6.677662      5.399391
  C      -4.155594     -6.919606      3.923212
  H      -4.697192     -7.165695      5.970545
  H      -2.946668     -7.138394      5.735401
  H      -5.233089     -6.987013      3.740113
  H      -3.693239     -7.861530      3.584595
  H      -6.029607     -4.771207      1.078827
  H      -6.353774     -6.257996      1.974263
  H      -3.708700     -4.962358      1.221465
  H      -4.120852     -6.701470      1.277470
  H      -0.616289     -4.371270      2.858444
  H      -1.484782     -4.731198      1.362830
  H      -1.820288     -5.859411      4.160908
  H      -1.800105     -6.732013      2.605935
  C      -2.052000     -2.263261      2.263633
  C      -0.721195     -2.095624      1.754324
  C      -0.217908     -0.858734      1.378285
  C       1.200154     -0.812275      0.953609
  O       1.944922     -1.777507      0.860033
  C       1.777586      0.539123      0.510170
  O       1.463669      1.174634     -0.448161
  F       2.832761      0.899851      1.295279
  C      -1.006139      0.317715      1.434506
  C      -2.310206      0.189390      1.854804
  C      -2.849487     -1.052766      2.265739
  C      -4.234774     -1.072637      2.571100
  O      -4.886063     -2.041281      3.031243
  C      -7.214925     -4.562548      3.660701
  C      -7.535176     -5.228136      4.845257
  C      -8.854160     -5.280519      5.323258
  C      -9.207631     -5.949579      6.592567
  O     -10.355754     -6.305971      6.881992
  C      -8.105696     -6.131812      7.619003
  O      -7.084875     -5.490686      7.759496
  F      -8.396865     -7.106591      8.513755
  C      -9.884466     -4.696106      4.553615
  C      -9.574385     -4.008390      3.393892
  C      -8.244821     -3.899059      2.940646
  C      -7.911284     -3.004979      1.817585
  O      -8.746944     -2.447331      1.109078
  C      -3.625952     -4.888658      6.983203
  C      -3.830141     -5.814191      8.031261
  C      -3.619895     -5.486432      9.376448
  C      -3.875426     -6.403111     10.504552
  O      -3.677136     -6.067328     11.679458
  C      -4.355211     -7.824938     10.233372
  O      -4.507375     -8.412598      9.195255
  F      -4.614867     -8.466981     11.408644
  C      -3.143678     -4.188155      9.712705
  C      -2.872517     -3.291079      8.714592
  C      -3.091356     -3.592986      7.339500
  C      -2.606119     -2.641819      6.407259
  O      -2.726280     -2.661232      5.147430
  H      -0.038716     -2.938743      1.674522
  H      -0.609512      1.282338      1.123586
  H      -2.970865      1.059405      1.874677
  H      -4.804395     -0.148381      2.352129
  H      -6.732061     -5.728993      5.384290
  H     -10.911113     -4.766916      4.913843
  H     -10.348792     -3.493528      2.821764
  H      -6.825711     -2.829730      1.670565
  H      -4.200550     -6.807534      7.810728
  H      -2.986112     -3.943623     10.762223
  H      -2.465667     -2.306985      8.959859
  H      -2.020278     -1.805833      6.833723
  N      -5.392731     -3.099226      5.390448
  N      -6.247008     -3.044576      6.366878
  H      -6.344426     -2.153818      6.873689
  H      -6.556889     -3.919246      6.865892
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668055-nhBS/orca E -6666.614174780025
  N      -2.533827     -3.439255      2.679483
  C      -1.621424     -4.559416      2.463919
  C      -2.159782     -5.801817      3.142457
  N      -3.635577     -5.761750      3.152553
  C      -4.228642     -5.697485      1.795938
  C      -5.700860     -5.325760      1.945571
  N      -5.872283     -4.595160      3.207730
  Mo     -4.304553     -3.848283      4.204446
  N      -3.866148     -5.232493      5.682388
  C      -3.916712     -6.676877      5.404139
  C      -4.181577     -6.896542      3.923419
  H      -4.736666     -7.162116      5.966133
  H      -2.978051     -7.155656      5.743406
  H      -5.260705     -6.941522      3.742237
  H      -3.738447     -7.842642      3.574670
  H      -6.014715     -4.728854      1.072232
  H      -6.350608     -6.219665      1.956812
  H      -3.696788     -4.920955      1.237844
  H      -4.109262     -6.661170      1.274186
  H      -0.619780     -4.358130      2.875832
  H      -1.484115     -4.729869      1.380876
  H      -1.835784     -5.831723      4.192760
  H      -1.802641     -6.722949      2.645157
  C      -2.046359     -2.256842      2.258036
  C      -0.716190     -2.094534      1.741109
  C      -0.211250     -0.861433      1.357702
  C       1.206327     -0.827081      0.932190
  O       1.945062     -1.799933      0.854682
  C       1.786545      0.517928      0.465097
  O       1.409407      1.163938     -0.476455
  F       2.949897      0.832519      1.158512
  C      -0.992757      0.319556      1.413179
  C      -2.293679      0.198514      1.841347
  C      -2.837053     -1.039778      2.260450
  C      -4.220207     -1.054167      2.585949
  O      -4.873761     -2.018357      3.059581
  C      -7.214842     -4.555171      3.655776
  C      -7.529958     -5.226891      4.836102
  C      -8.853788     -5.305481      5.301427
  C      -9.217556     -5.999920      6.555547
  O     -10.367213     -6.391325      6.808904
  C      -8.139539     -6.184214      7.608645
  O      -7.127997     -5.534450      7.785689
  F      -8.448154     -7.173241      8.483586
  C      -9.889307     -4.734345      4.530551
  C      -9.582377     -4.033473      3.378873
  C      -8.250353     -3.902051      2.935010
  C      -7.917894     -2.990432      1.822063
  O      -8.757961     -2.445125      1.110023
  C      -3.624373     -4.888040      6.996145
  C      -3.826607     -5.812070      8.046557
  C      -3.608236     -5.484412      9.391490
  C      -3.865293     -6.396448     10.521757
  O      -3.659363     -6.058374     11.694694
  C      -4.345827     -7.817241     10.258037
  O      -4.486731     -8.413340      9.226328
  F      -4.593699     -8.459049     11.435180
  C      -3.125244     -4.187344      9.726143
  C      -2.857621     -3.291821      8.726853
  C      -3.084345     -3.591656      7.351296
  C      -2.600358     -2.639300      6.418701
  O      -2.725589     -2.654079      5.158452
  H      -0.037503     -2.940757      1.659752
  H      -0.593862      1.280672      1.094960
  H      -2.950822      1.071410      1.862124
  H      -4.787055     -0.127198      2.368977
  H      -6.721994     -5.716444      5.378378
  H     -10.919326     -4.826793      4.882362
  H     -10.360750     -3.524022      2.807687
  H      -6.822711     -2.791767      1.684503
  H      -4.199893     -6.804685      7.829085
  H      -2.958819     -3.944801     10.775667
  H      -2.447298     -2.308390      8.970022
  H      -2.012946     -1.803896      6.843943
  N      -5.396761     -3.103896      5.407417
  N      -6.258639     -3.056389      6.396865
  H      -6.376341     -2.202478      6.904338
  H      -6.559704     -3.923848      6.881803
