78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.397517985879
  N      -3.625125     -3.702791      3.289062
  C      -3.319915     -4.353675      2.017845
  C      -2.671608     -5.701165      2.319069
  N      -3.461816     -6.404242      3.358815
  C      -4.688548     -6.991461      2.755225
  C      -5.874172     -6.607531      3.644860
  N      -5.679030     -5.241396      4.079514
  Mo     -3.875525     -4.866720      4.860842
  N      -2.459951     -5.979365      5.750828
  C      -1.669079     -6.901082      4.949025
  C      -2.646786     -7.495884      3.941349
  H      -1.258689     -7.705903      5.567777
  H      -0.833684     -6.391437      4.452488
  H      -3.321814     -8.170923      4.479982
  H      -2.124387     -8.055203      3.157414
  H      -6.827418     -6.748922      3.128269
  H      -5.882905     -7.234084      4.550456
  H      -4.826763     -6.593605      1.747577
  H      -4.603759     -8.077370      2.668180
  H      -2.627479     -3.743421      1.428150
  H      -4.241428     -4.482094      1.433523
  H      -1.660283     -5.528460      2.699536
  H      -2.599473     -6.307512      1.409207
  C      -4.065226     -2.423953      3.223898
  C      -4.420814     -1.805688      2.003731
  C      -4.859519     -0.506410      1.930200
  Cl     -5.331313      0.113214      0.397039
  C      -4.896692      0.324952      3.084772
  C      -5.383486      1.707462      3.025011
  O      -6.161353      2.125319      2.181178
  C      -4.876595      2.694829      4.064325
  O      -3.962674      2.518049      4.824212
  C      -4.520077     -0.246400      4.284838
  C      -4.162509     -1.601189      4.408784
  C      -3.992466     -2.101388      5.718109
  O      -3.961136     -3.332616      5.991331
  C      -6.574269     -4.260509      3.815226
  C      -6.728676     -3.260280      4.801717
  C      -7.523515     -2.151822      4.630319
  Cl     -7.572438     -0.981685      5.891903
  C      -8.268102     -1.972876      3.441656
  C      -9.065065     -0.775197      3.189960
  O      -9.394576      0.037264      4.043248
  C      -9.458260     -0.464335      1.756107
  O      -8.841247     -0.784733      0.775910
  C      -8.215992     -3.017060      2.516975
  C      -7.397818     -4.129103      2.653429
  C      -7.393404     -5.025391      1.485585
  O      -8.321404     -5.164201      0.725881
  C      -2.083563     -5.782389      7.032459
  C      -0.757970     -5.967015      7.473252
  C      -0.384048     -5.712901      8.775497
  Cl      1.277479     -5.876038      9.186392
  C      -1.328116     -5.284983      9.744770
  C      -0.925616     -4.970112     11.120708
  O       0.071542     -5.409970     11.670219
  C      -1.781395     -3.978962     11.893223
  O      -2.603550     -3.242253     11.417347
  C      -2.658143     -5.198349      9.344620
  C      -3.057127     -5.436217      8.029079
  C      -4.444920     -5.540900      7.695712
  O      -4.868051     -5.634249      6.534479
  H      -4.390750     -2.350246      1.076935
  H      -5.427608      3.650377      4.008945
  H      -4.557911      0.340030      5.187852
  H      -3.963338     -1.393052      6.549503
  H      -6.260191     -3.408221      5.765921
  H     -10.345562      0.191964      1.707558
  H      -8.814632     -2.966538      1.620379
  H      -6.441086     -5.541470      1.284149
  H       0.013173     -6.261687      6.781799
  H      -1.514469     -3.960746     12.964347
  H      -3.418124     -4.953102     10.068456
  H      -5.163740     -5.599946      8.522126
  N      -1.984818     -3.887471      4.917396
  H      -1.273410     -4.372273      4.372212
  H      -1.609832     -3.808734      5.861614
  H      -2.021665     -2.937816      4.549756
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.431146961828
  N      -3.624556     -3.668019      3.262073
  C      -3.336533     -4.349484      1.995179
  C      -2.679009     -5.697432      2.301330
  N      -3.454997     -6.403101      3.361195
  C      -4.701102     -6.985240      2.768223
  C      -5.878970     -6.591003      3.661371
  N      -5.692855     -5.213872      4.095740
  Mo     -3.851808     -4.836232      4.871326
  N      -2.441563     -6.005233      5.779263
  C      -1.666346     -6.935697      4.962503
  C      -2.645868     -7.506084      3.949625
  H      -1.268606     -7.754039      5.577294
  H      -0.813543     -6.440007      4.465719
  H      -3.332538     -8.171234      4.488253
  H      -2.132821     -8.076699      3.160685
  H      -6.837631     -6.738758      3.147465
  H      -5.882306     -7.222427      4.567389
  H      -4.844902     -6.587740      1.757542
  H      -4.617066     -8.076269      2.683399
  H      -2.651514     -3.745941      1.381611
  H      -4.266883     -4.493475      1.419427
  H      -1.658773     -5.526483      2.664751
  H      -2.620768     -6.314028      1.391849
  C      -4.066314     -2.381035      3.199965
  C      -4.435858     -1.768407      1.976206
  C      -4.877841     -0.464729      1.897940
  Cl     -5.356243      0.116911      0.345433
  C      -4.903023      0.380788      3.053107
  C      -5.391526      1.772099      3.019926
  O      -6.194644      2.214465      2.204104
  C      -4.862757      2.769402      4.054897
  O      -3.919038      2.604722      4.795327
  C      -4.508961     -0.193661      4.256208
  C      -4.152055     -1.549379      4.389879
  C      -3.979662     -2.036831      5.716676
  O      -3.944228     -3.280735      6.015664
  C      -6.610698     -4.240421      3.826900
  C      -6.804724     -3.234542      4.810452
  C      -7.623367     -2.141956      4.623000
  Cl     -7.692111     -0.984601      5.905092
  C      -8.355984     -1.974965      3.410064
  C      -9.181306     -0.798723      3.104304
  O      -9.579268      0.033150      3.919584
  C      -9.533722     -0.512518      1.644648
  O      -8.864427     -0.819806      0.682710
  C      -8.261591     -3.029028      2.491914
  C      -7.423174     -4.131105      2.649299
  C      -7.368970     -5.039428      1.488717
  O      -8.278898     -5.208388      0.694114
  C      -2.058303     -5.827799      7.068280
  C      -0.733008     -6.054253      7.507044
  C      -0.346446     -5.816045      8.815112
  Cl      1.323701     -6.035711      9.184430
  C      -1.275831     -5.360056      9.798405
  C      -0.887184     -5.059342     11.190241
  O       0.086213     -5.531189     11.774552
  C      -1.721208     -4.039593     11.965362
  O      -2.516402     -3.259168     11.486981
  C      -2.608306     -5.229438      9.387898
  C      -3.017363     -5.450499      8.071418
  C      -4.411174     -5.513637      7.741718
  O      -4.847414     -5.596927      6.571027
  H      -4.414709     -2.328009      1.047596
  H      -5.428313      3.728835      4.011377
  H      -4.539419      0.400287      5.163362
  H      -3.950624     -1.315769      6.542120
  H      -6.342009     -3.368693      5.782924
  H     -10.441752      0.128436      1.557918
  H      -8.844830     -2.993576      1.576908
  H      -6.390976     -5.541917      1.318477
  H       0.031732     -6.371209      6.804239
  H      -1.460621     -4.040159     13.048725
  H      -3.367978     -4.963931     10.116725
  H      -5.131729     -5.559134      8.574765
  N      -1.887462     -3.843539      4.920935
  H      -1.171979     -4.329257      4.373891
  H      -1.502611     -3.762606      5.870899
  H      -1.918346     -2.890141      4.548372
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.448196595567
  N      -3.620261     -3.642086      3.220388
  C      -3.335317     -4.354509      1.968375
  C      -2.662923     -5.695948      2.286535
  N      -3.425247     -6.411228      3.357002
  C      -4.684313     -6.995738      2.770342
  C      -5.864865     -6.598230      3.657028
  N      -5.702239     -5.210664      4.087933
  Mo     -3.829671     -4.814766      4.868177
  N      -2.421089     -6.031766      5.807878
  C      -1.648693     -6.956437      4.978485
  C      -2.617695     -7.514094      3.955074
  H      -1.256652     -7.783599      5.588636
  H      -0.784409     -6.464630      4.488538
  H      -3.314404     -8.176024      4.486313
  H      -2.105484     -8.088512      3.165018
  H      -6.822433     -6.761731      3.141174
  H      -5.864650     -7.230805      4.564119
  H      -4.826090     -6.601755      1.756491
  H      -4.591280     -8.088620      2.690174
  H      -2.657981     -3.756870      1.336165
  H      -4.265765     -4.521075      1.394500
  H      -1.639186     -5.521331      2.643108
  H      -2.606337     -6.320913      1.379601
  C      -4.071747     -2.357554      3.156632
  C      -4.444918     -1.757291      1.925182
  C      -4.897700     -0.454421      1.838099
  Cl     -5.376547      0.105096      0.272429
  C      -4.933388      0.398743      2.985914
  C      -5.434929      1.784400      2.956297
  O      -6.239085      2.232105      2.139028
  C      -4.921996      2.805184      3.987938
  O      -3.970386      2.670507      4.732409
  C      -4.536587     -0.169719      4.197270
  C      -4.168578     -1.520696      4.347616
  C      -4.005061     -1.985395      5.690506
  O      -3.955584     -3.231763      6.027421
  C      -6.631076     -4.241240      3.824692
  C      -6.809267     -3.231781      4.812917
  C      -7.629389     -2.138232      4.633533
  Cl     -7.674344     -0.980455      5.924791
  C      -8.377112     -1.962928      3.428550
  C      -9.202230     -0.786344      3.127996
  O      -9.597966      0.053696      3.942709
  C      -9.566035     -0.471692      1.669613
  O      -8.899939     -0.756424      0.691816
  C      -8.293556     -3.016568      2.505322
  C      -7.456634     -4.126701      2.650899
  C      -7.403207     -5.029374      1.489234
  O      -8.313610     -5.193343      0.682246
  C      -2.046117     -5.867881      7.100874
  C      -0.725548     -6.124430      7.551365
  C      -0.347421     -5.893218      8.866363
  Cl      1.321228     -6.151070      9.239892
  C      -1.269064     -5.416657      9.846589
  C      -0.893317     -5.132184     11.243800
  O       0.067314     -5.624543     11.843948
  C      -1.703731     -4.097358     12.032739
  O      -2.480863     -3.282888     11.567012
  C      -2.597791     -5.252129      9.418817
  C      -3.003244     -5.463272      8.099630
  C      -4.397986     -5.496645      7.766400
  O      -4.840909     -5.575360      6.589520
  H      -4.416693     -2.332178      1.001263
  H      -5.507274      3.756693      3.929434
  H      -4.577888      0.434096      5.102621
  H      -3.994141     -1.249637      6.504181
  H      -6.320619     -3.363932      5.776375
  H     -10.471243      0.182560      1.605137
  H      -8.883050     -2.972851      1.590792
  H      -6.422736     -5.533848      1.318092
  H       0.039113     -6.458394      6.850653
  H      -1.437139     -4.118356     13.118595
  H      -3.360183     -4.970327     10.144681
  H      -5.123504     -5.529732      8.598237
  N      -1.791594     -3.795473      4.933314
  H      -1.063644     -4.274975      4.394060
  H      -1.413966     -3.711905      5.888249
  H      -1.825841     -2.841851      4.556294
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.456087898517
  N      -3.623022     -3.612148      3.193391
  C      -3.357930     -4.347551      1.955362
  C      -2.674289     -5.678872      2.277896
  N      -3.416917     -6.401215      3.357131
  C      -4.690222     -6.978200      2.783936
  C      -5.862395     -6.583827      3.676150
  N      -5.719123     -5.195023      4.106750
  Mo     -3.814720     -4.782204      4.873962
  N      -2.410692     -6.047215      5.830234
  C      -1.641125     -6.951925      4.979896
  C      -2.606658     -7.501894      3.951469
  H      -1.241792     -7.787292      5.575470
  H      -0.776713     -6.453538      4.495449
  H      -3.307137     -8.166370      4.475084
  H      -2.097862     -8.073594      3.156777
  H      -6.820693     -6.759820      3.164582
  H      -5.854834     -7.219205      4.581491
  H      -4.835819     -6.579714      1.771704
  H      -4.593507     -8.070452      2.699785
  H      -2.691581     -3.760088      1.300970
  H      -4.292891     -4.528035      1.392268
  H      -1.646650     -5.502319      2.623830
  H      -2.624172     -6.308455      1.372848
  C      -4.070164     -2.330048      3.127789
  C      -4.446201     -1.739583      1.891784
  C      -4.896967     -0.435973      1.797679
  Cl     -5.375827      0.113032      0.225701
  C      -4.929944      0.423133      2.937553
  C      -5.433329      1.803643      2.913945
  O      -6.237412      2.260583      2.100437
  C      -4.924995      2.830895      3.946186
  O      -3.965592      2.711477      4.683429
  C      -4.529065     -0.139351      4.152144
  C      -4.163342     -1.488627      4.315218
  C      -4.009568     -1.931858      5.665728
  O      -3.955142     -3.169925      6.040928
  C      -6.658643     -4.239580      3.847476
  C      -6.850041     -3.228177      4.833436
  C      -7.683663     -2.147919      4.644101
  Cl     -7.750226     -0.984057      5.934305
  C      -8.422745     -1.980486      3.432953
  C      -9.250936     -0.817108      3.112291
  O      -9.671560      0.029603      3.908926
  C      -9.590766     -0.500135      1.646262
  O      -8.901540     -0.770134      0.680168
  C      -8.320163     -3.033347      2.511321
  C      -7.478325     -4.138939      2.668341
  C      -7.386994     -5.042963      1.514877
  O      -8.271514     -5.216683      0.679109
  C      -2.038192     -5.899881      7.120462
  C      -0.723634     -6.189810      7.575489
  C      -0.347582     -5.968373      8.892183
  Cl      1.319250     -6.259854      9.264960
  C      -1.256598     -5.472393      9.872825
  C      -0.890992     -5.209919     11.271756
  O       0.053243     -5.724669     11.881914
  C      -1.685965     -4.172447     12.074168
  O      -2.447273     -3.335291     11.622070
  C      -2.578326     -5.267220      9.437304
  C      -2.986331     -5.465791      8.117647
  C      -4.381489     -5.466157      7.790560
  O      -4.839691     -5.536283      6.617672
  H      -4.421336     -2.328366      0.976315
  H      -5.520393      3.775860      3.883603
  H      -4.570947      0.474012      5.052023
  H      -4.009462     -1.181856      6.465884
  H      -6.351759     -3.347828      5.792613
  H     -10.495806      0.152998      1.571530
  H      -8.894267     -2.989707      1.585923
  H      -6.402560     -5.553931      1.381307
  H       0.034617     -6.538360      6.875097
  H      -1.417032     -4.214758     13.158824
  H      -3.335073     -4.967663     10.163224
  H      -5.104644     -5.482132      8.624887
  N      -1.709742     -3.749937      4.947585
  H      -0.976477     -4.226105      4.413016
  H      -1.340999     -3.665746      5.904162
  H      -1.750832     -2.798175      4.567516
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.459600504969
  N      -3.617519     -3.607308      3.163142
  C      -3.361216     -4.357427      1.937333
  C      -2.661713     -5.672982      2.267877
  N      -3.390391     -6.400661      3.350174
  C      -4.668436     -6.980079      2.787754
  C      -5.839668     -6.590895      3.680487
  N      -5.716312     -5.201009      4.105827
  Mo     -3.798658     -4.766744      4.866943
  N      -2.402582     -6.058627      5.843743
  C      -1.617412     -6.931831      4.979982
  C      -2.570147     -7.490262      3.944375
  H      -1.199251     -7.768655      5.561226
  H      -0.761508     -6.411905      4.504950
  H      -3.266728     -8.166122      4.458688
  H      -2.051809     -8.054168      3.150360
  H      -6.796477     -6.786023      3.172781
  H      -5.825416     -7.223268      4.588143
  H      -4.814060     -6.582635      1.775640
  H      -4.565229     -8.071606      2.702906
  H      -2.706520     -3.776280      1.265082
  H      -4.297686     -4.553018      1.381866
  H      -1.635527     -5.484781      2.611852
  H      -2.604600     -6.307038      1.365793
  C      -4.071896     -2.330756      3.086858
  C      -4.445694     -1.754833      1.842428
  C      -4.904548     -0.456161      1.733808
  Cl     -5.367486      0.080161      0.152235
  C      -4.956145      0.411162      2.865137
  C      -5.476435      1.782567      2.834067
  O      -6.271770      2.232623      2.008597
  C      -4.990672      2.822421      3.866565
  O      -4.028991      2.728588      4.602322
  C      -4.559925     -0.137979      4.087023
  C      -4.182447     -1.482319      4.265451
  C      -4.040263     -1.903843      5.620460
  O      -3.969147     -3.127785      6.027701
  C      -6.658688     -4.247681      3.864529
  C      -6.809441     -3.230848      4.852782
  C      -7.634260     -2.142628      4.682162
  Cl     -7.654234     -0.972920      5.970643
  C      -8.402643     -1.966653      3.492104
  C      -9.223457     -0.797110      3.187673
  O      -9.623549      0.054961      3.988781
  C      -9.580655     -0.466262      1.727888
  O      -8.904354     -0.726871      0.751792
  C      -8.331177     -3.016538      2.564973
  C      -7.501397     -4.133199      2.700412
  C      -7.428662     -5.019759      1.535040
  O      -8.306811     -5.146426      0.685464
  C      -2.040948     -5.920764      7.133162
  C      -0.734406     -6.231182      7.602572
  C      -0.370392     -6.014539      8.921395
  Cl      1.291833     -6.321760      9.310243
  C      -1.279929     -5.507801      9.895482
  C      -0.933186     -5.268269     11.300024
  O      -0.001391     -5.796786     11.916881
  C      -1.724667     -4.233063     12.110275
  O      -2.471577     -3.380297     11.667440
  C      -2.591774     -5.276118      9.444967
  C      -2.990136     -5.466498      8.121184
  C      -4.382464     -5.448006      7.789663
  O      -4.846344     -5.513660      6.620484
  H      -4.410470     -2.355968      0.936207
  H      -5.608047      3.752289      3.798049
  H      -4.616807      0.484333      4.979489
  H      -4.063616     -1.139250      6.407166
  H      -6.271069     -3.347927      5.790393
  H     -10.479693      0.196403      1.674578
  H      -8.916016     -2.956684      1.647450
  H      -6.449660     -5.531088      1.382143
  H       0.025745     -6.586840      6.909041
  H      -1.461861     -4.295855     13.195048
  H      -3.349950     -4.966755     10.164416
  H      -5.107416     -5.450267      8.622885
  N      -1.651710     -3.715489      4.963244
  H      -0.908323     -4.184438      4.437543
  H      -1.302270     -3.627435      5.925127
  H      -1.705551     -2.766138      4.580675
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.461278814659
  N      -3.615825     -3.595964      3.153031
  C      -3.378617     -4.352525      1.931064
  C      -2.671251     -5.658081      2.260876
  N      -3.389391     -6.386040      3.346139
  C      -4.673589     -6.960782      2.797538
  C      -5.833863     -6.579566      3.702989
  N      -5.719872     -5.192645      4.127707
  Mo     -3.789749     -4.745028      4.870562
  N      -2.404671     -6.062593      5.851034
  C      -1.610142     -6.904674      4.969052
  C      -2.559180     -7.469508      3.932290
  H      -1.168058     -7.743126      5.530287
  H      -0.768928     -6.360320      4.497777
  H      -3.247554     -8.157277      4.441687
  H      -2.035311     -8.024509      3.135822
  H      -6.793273     -6.786182      3.204170
  H      -5.809041     -7.212816      4.610064
  H      -4.827788     -6.557475      1.789260
  H      -4.571242     -8.051543      2.704315
  H      -2.735115     -3.778216      1.242086
  H      -4.321624     -4.551541      1.388299
  H      -1.645343     -5.463198      2.601499
  H      -2.611823     -6.293957      1.359903
  C      -4.062861     -2.317828      3.067942
  C      -4.434191     -1.749492      1.818262
  C      -4.884101     -0.449923      1.698696
  Cl     -5.337126      0.082924      0.113671
  C      -4.935545      0.425757      2.822987
  C      -5.458437      1.794846      2.784142
  O      -6.245339      2.241799      1.949988
  C      -4.985623      2.837594      3.820069
  O      -4.015862      2.760125      4.544679
  C      -4.543869     -0.115189      4.048641
  C      -4.171250     -1.460309      4.236947
  C      -4.041028     -1.869880      5.592799
  O      -3.968085     -3.082291      6.019616
  C      -6.667738     -4.247548      3.890431
  C      -6.834815     -3.232176      4.878294
  C      -7.672915     -2.156080      4.702537
  Cl     -7.724469     -0.985728      5.989813
  C      -8.431825     -1.986204      3.507140
  C      -9.259130     -0.824566      3.196379
  O      -9.677335      0.020748      3.994415
  C      -9.589502     -0.483343      1.732222
  O      -8.888443     -0.720773      0.769606
  C      -8.343286     -3.033891      2.579756
  C      -7.508604     -4.144715      2.723917
  C      -7.409678     -5.027786      1.558007
  O      -8.280236     -5.181013      0.707002
  C      -2.042886     -5.934265      7.138398
  C      -0.741880     -6.266368      7.612132
  C      -0.378787     -6.057225      8.930295
  Cl      1.279180     -6.381994      9.325598
  C      -1.282572     -5.541656      9.905041
  C      -0.940971     -5.329608     11.313613
  O      -0.016724     -5.876089     11.924286
  C      -1.728486     -4.304590     12.142290
  O      -2.466081     -3.437090     11.717468
  C      -2.587057     -5.283382      9.451208
  C      -2.985043     -5.461991      8.125239
  C      -4.376702     -5.419947      7.797875
  O      -4.852495     -5.477261      6.635403
  H      -4.403079     -2.360138      0.919309
  H      -5.614790      3.758842      3.749961
  H      -4.602401      0.514199      4.935217
  H      -4.076777     -1.094817      6.369597
  H      -6.295251     -3.340957      5.814830
  H     -10.496779      0.166357      1.668999
  H      -8.916152     -2.975595      1.655303
  H      -6.451387     -5.589330      1.460142
  H       0.015319     -6.628097      6.919853
  H      -1.465508     -4.392478     13.224848
  H      -3.340904     -4.963951     10.169645
  H      -5.096643     -5.406317      8.635713
  N      -1.611120     -3.689422      4.978196
  H      -0.863636     -4.153773      4.456029
  H      -1.276604     -3.600088      5.943703
  H      -1.676943     -2.741724      4.595442
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.462370868550
  N      -3.611246     -3.594456      3.150843
  C      -3.389951     -4.353177      1.928111
  C      -2.677866     -5.651990      2.256272
  N      -3.391370     -6.376512      3.343850
  C      -4.679073     -6.949385      2.808344
  C      -5.828375     -6.574236      3.727514
  N      -5.716718     -5.189110      4.148924
  Mo     -3.781929     -4.732417      4.875875
  N      -2.409747     -6.066059      5.856613
  C      -1.605164     -6.880665      4.960129
  C      -2.551257     -7.454475      3.924197
  H      -1.137873     -7.717567      5.503116
  H      -0.781550     -6.310791      4.489924
  H      -3.229652     -8.153461      4.431492
  H      -2.020523     -8.001459      3.126765
  H      -6.791764     -6.790302      3.240108
  H      -5.791591     -7.206331      4.635210
  H      -4.843536     -6.541909      1.803385
  H      -4.579118     -8.039805      2.708147
  H      -2.756630     -3.783192      1.226235
  H      -4.339752     -4.552617      1.397751
  H      -1.653287     -5.450203      2.596709
  H      -2.614045     -6.289890      1.356860
  C      -4.055716     -2.314820      3.052708
  C      -4.424529     -1.757522      1.796390
  C      -4.870119     -0.458873      1.661831
  Cl     -5.308750      0.064841      0.070596
  C      -4.927678      0.427622      2.778277
  C      -5.457500      1.794192      2.725933
  O      -6.233875      2.233041      1.878774
  C      -5.004293      2.841448      3.765618
  O      -4.032419      2.779033      4.487645
  C      -4.541389     -0.101260      4.009437
  C      -4.167765     -1.445217      4.209551
  C      -4.046429     -1.844574      5.566520
  O      -3.968561     -3.048558      6.004476
  C      -6.668147     -4.247536      3.916755
  C      -6.842021     -3.232161      4.903867
  C      -7.685829     -2.161090      4.726992
  Cl     -7.750834     -0.990492      6.012730
  C      -8.441857     -1.994158      3.530038
  C      -9.272673     -0.835393      3.216665
  O      -9.703698      0.003370      4.013894
  C      -9.593039     -0.494883      1.750198
  O      -8.878288     -0.719622      0.795695
  C      -8.345626     -3.040362      2.602358
  C      -7.510806     -4.150097      2.750706
  C      -7.402227     -5.028853      1.581244
  O      -8.228596     -5.112030      0.679228
  C      -2.045308     -5.942952      7.142969
  C      -0.747957     -6.290026      7.618298
  C      -0.382992     -6.087143      8.935574
  Cl      1.272238     -6.422312      9.332333
  C      -1.283071     -5.567077      9.912630
  C      -0.944734     -5.379105     11.325627
  O      -0.025174     -5.939445     11.929088
  C      -1.736310     -4.369622     12.171181
  O      -2.473247     -3.495286     11.762303
  C      -2.582144     -5.289769      9.458011
  C      -2.980632     -5.458071      8.130265
  C      -4.372018     -5.395320      7.806741
  O      -4.857272     -5.445511      6.649443
  H      -4.393268     -2.377053      0.904097
  H      -5.657850      3.746252      3.706429
  H      -4.604643      0.535456      4.890098
  H      -4.095747     -1.061198      6.335086
  H      -6.300210     -3.336013      5.838725
  H     -10.507805      0.143484      1.680354
  H      -8.912457     -2.981769      1.674247
  H      -6.429508     -5.562067      1.472312
  H       0.007161     -6.654795      6.925920
  H      -1.478539     -4.482718     13.252645
  H      -3.332341     -4.962133     10.176087
  H      -5.086096     -5.366894      8.649722
  N      -1.586357     -3.675905      4.994535
  H      -0.834755     -4.135817      4.476032
  H      -1.266552     -3.584902      5.963884
  H      -1.663436     -2.729589      4.611907
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.463326239906
  N      -3.595298     -3.598372      3.148818
  C      -3.373993     -4.354533      1.922250
  C      -2.658347     -5.649021      2.250836
  N      -3.378037     -6.371101      3.334462
  C      -4.662950     -6.946814      2.801250
  C      -5.810400     -6.577528      3.726129
  N      -5.698188     -5.192844      4.146950
  Mo     -3.770628     -4.730099      4.874481
  N      -2.413633     -6.069852      5.859040
  C      -1.594782     -6.862692      4.956134
  C      -2.532381     -7.444947      3.916644
  H      -1.107006     -7.695908      5.486674
  H      -0.786588     -6.269350      4.488965
  H      -3.204422     -8.153040      4.419663
  H      -1.990012     -7.985091      3.122193
  H      -6.775722     -6.799599      3.244802
  H      -5.766217     -7.209225      4.633944
  H      -4.831059     -6.536115      1.798449
  H      -4.562792     -8.037054      2.694987
  H      -2.746777     -3.782657      1.216668
  H      -4.326060     -4.555951      1.396667
  H      -1.638729     -5.438739      2.601053
  H      -2.581570     -6.287775      1.352991
  C      -4.052057     -2.321403      3.033549
  C      -4.413933     -1.779291      1.767898
  C      -4.869178     -0.486353      1.613979
  Cl     -5.279392      0.021080      0.010522
  C      -4.954478      0.410217      2.722591
  C      -5.503986      1.770041      2.650912
  O      -6.265426      2.193656      1.783231
  C      -5.091795      2.825792      3.698534
  O      -4.111732      2.796653      4.412009
  C      -4.580049     -0.103357      3.963038
  C      -4.189643     -1.440753      4.177436
  C      -4.077883     -1.831522      5.536864
  O      -3.984651     -3.031352      5.977323
  C      -6.648269     -4.244951      3.929000
  C      -6.782992     -3.221733      4.913803
  C      -7.611170     -2.136053      4.752457
  Cl     -7.622419     -0.959022      6.033011
  C      -8.396143     -1.963541      3.574412
  C      -9.220643     -0.794466      3.276007
  O      -9.630029      0.048181      4.080066
  C      -9.573430     -0.463489      1.815093
  O      -8.879372     -0.698341      0.847585
  C      -8.334973     -3.012666      2.647369
  C      -7.512955     -4.134413      2.778499
  C      -7.442755     -5.007868      1.600779
  O      -8.289812     -5.074370      0.716414
  C      -2.051266     -5.949206      7.147191
  C      -0.756924     -6.302227      7.626882
  C      -0.394809     -6.106067      8.945794
  Cl      1.258710     -6.442734      9.344980
  C      -1.298775     -5.589420      9.923330
  C      -0.969285     -5.422957     11.342769
  O      -0.051576     -5.990141     11.942127
  C      -1.771663     -4.430765     12.200140
  O      -2.506786     -3.549902     11.801672
  C      -2.593596     -5.303145      9.463755
  C      -2.986558     -5.461402      8.132654
  C      -4.376654     -5.383662      7.805504
  O      -4.862390     -5.427375      6.648303
  H      -4.366251     -2.405060      0.880598
  H      -5.772192      3.711024      3.638842
  H      -4.662648      0.538500      4.838677
  H      -4.151759     -1.044206      6.300239
  H      -6.215578     -3.326778      5.833998
  H     -10.490017      0.174470      1.759636
  H      -8.919449     -2.946439      1.730202
  H      -6.500044     -5.589755      1.490200
  H       0.001143     -6.664467      6.935935
  H      -1.520265     -4.562933     13.281436
  H      -3.345636     -4.972965     10.179017
  H      -5.089487     -5.345727      8.649727
  N      -1.575393     -3.666717      5.019374
  H      -0.814346     -4.117502      4.507676
  H      -1.274252     -3.575589      5.994544
  H      -1.663198     -2.720488      4.639404
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.464048195000
  N      -3.584575     -3.597302      3.153222
  C      -3.363869     -4.352121      1.922402
  C      -2.652693     -5.648691      2.250234
  N      -3.381946     -6.365186      3.330513
  C      -4.664521     -6.938806      2.797642
  C      -5.804957     -6.575975      3.732834
  N      -5.689823     -5.190994      4.153320
  Mo     -3.766228     -4.725215      4.878889
  N      -2.423880     -6.071881      5.861850
  C      -1.604049     -6.860980      4.955556
  C      -2.540866     -7.442513      3.916073
  H      -1.107821     -7.693524      5.479023
  H      -0.803478     -6.259303      4.486326
  H      -3.214577     -8.149842      4.417877
  H      -1.995024     -7.983392      3.124421
  H      -6.774382     -6.800738      3.261599
  H      -5.749108     -7.208631      4.639356
  H      -4.838710     -6.520607      1.798979
  H      -4.565433     -8.028450      2.682084
  H      -2.737999     -3.779770      1.216711
  H      -4.318359     -4.550610      1.400336
  H      -1.636502     -5.437006      2.609380
  H      -2.569106     -6.288636      1.354121
  C      -4.039298     -2.317938      3.023280
  C      -4.388885     -1.783134      1.750675
  C      -4.835071     -0.488445      1.581614
  Cl     -5.220774      0.009228     -0.030777
  C      -4.931027      0.416662      2.682926
  C      -5.480233      1.776778      2.596006
  O      -6.214428      2.201612      1.705975
  C      -5.091887      2.833507      3.651048
  O      -4.110966      2.816582      4.364736
  C      -4.572515     -0.089760      3.930534
  C      -4.185478     -1.425875      4.156195
  C      -4.091165     -1.813346      5.517912
  O      -3.999842     -3.014232      5.954986
  C      -6.644320     -4.244851      3.934431
  C      -6.805666     -3.239805      4.933287
  C      -7.646206     -2.161990      4.781022
  Cl     -7.691538     -1.010373      6.083294
  C      -8.420096     -1.979831      3.597006
  C      -9.260424     -0.817555      3.311073
  O      -9.681854      0.008846      4.125559
  C      -9.592074     -0.461565      1.851101
  O      -8.874329     -0.664380      0.893003
  C      -8.337279     -3.014507      2.656143
  C      -7.502969     -4.128740      2.778382
  C      -7.420254     -4.982450      1.586535
  O      -8.262761     -5.039177      0.696305
  C      -2.056046     -5.950852      7.149613
  C      -0.762330     -6.309839      7.625764
  C      -0.394847     -6.118001      8.944307
  Cl      1.257857     -6.461923      9.336883
  C      -1.294909     -5.600546      9.925997
  C      -0.962509     -5.449047     11.347446
  O      -0.039722     -6.018874     11.936609
  C      -1.758942     -4.461972     12.216721
  O      -2.491262     -3.573027     11.829520
  C      -2.588597     -5.305639      9.469081
  C      -2.984823     -5.457131      8.138002
  C      -4.375146     -5.361251      7.814869
  O      -4.865337     -5.399665      6.659052
  H      -4.336460     -2.412512      0.866333
  H      -5.802088      3.696452      3.615514
  H      -4.663649      0.555778      4.802918
  H      -4.182827     -1.026154      6.279382
  H      -6.255712     -3.356706      5.862291
  H     -10.517393      0.163366      1.789892
  H      -8.915648     -2.944225      1.735414
  H      -6.486980     -5.578991      1.485162
  H      -0.006528     -6.673523      6.932783
  H      -1.508471     -4.609395     13.296459
  H      -3.337558     -4.970395     10.185353
  H      -5.082837     -5.311516      8.662919
  N      -1.576023     -3.658919      5.043141
  H      -0.806773     -4.100986      4.536685
  H      -1.288310     -3.568107      6.022283
  H      -1.672591     -2.712752      4.665648
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.464338757974
  N      -3.581243     -3.588389      3.170363
  C      -3.358713     -4.339866      1.933891
  C      -2.655806     -5.642859      2.256870
  N      -3.395214     -6.356531      3.332195
  C      -4.677173     -6.922552      2.796247
  C      -5.809863     -6.567639      3.743629
  N      -5.687648     -5.184488      4.171647
  Mo     -3.765963     -4.720225      4.892921
  N      -2.435955     -6.076621      5.865418
  C      -1.623644     -6.871619      4.955852
  C      -2.564916     -7.443793      3.918150
  H      -1.127358     -7.706667      5.474837
  H      -0.824900     -6.270529      4.482331
  H      -3.245694     -8.144870      4.419192
  H      -2.022061     -7.988316      3.126857
  H      -6.784533     -6.785802      3.280327
  H      -5.744527     -7.207113      4.644598
  H      -4.857375     -6.490888      1.804264
  H      -4.580446     -8.010894      2.665745
  H      -2.731232     -3.764880      1.232802
  H      -4.314752     -4.532980      1.412999
  H      -1.641757     -5.434913      2.624214
  H      -2.570030     -6.281533      1.360533
  C      -4.035444     -2.307255      3.030589
  C      -4.373756     -1.774561      1.753994
  C      -4.813090     -0.477715      1.576139
  Cl     -5.177405      0.014200     -0.043337
  C      -4.919845      0.430805      2.673159
  C      -5.465593      1.792065      2.577348
  O      -6.179189      2.222641      1.673188
  C      -5.118422      2.838501      3.655713
  O      -4.108659      2.861297      4.329125
  C      -4.578090     -0.074676      3.926004
  C      -4.192327     -1.409153      4.157400
  C      -4.111392     -1.798246      5.520435
  O      -4.017311     -3.003609      5.946629
  C      -6.645475     -4.241399      3.942173
  C      -6.832607     -3.239283      4.938701
  C      -7.676965     -2.165810      4.772973
  Cl     -7.753331     -1.017910      6.077310
  C      -8.430166     -1.986784      3.574957
  C      -9.275809     -0.830481      3.276979
  O      -9.717265     -0.009315      4.086195
  C      -9.596139     -0.481652      1.812833
  O      -8.861209     -0.673593      0.864895
  C      -8.328722     -3.023591      2.638774
  C      -7.491660     -4.134931      2.776469
  C      -7.402925     -5.001274      1.594396
  O      -8.229922     -5.047669      0.687912
  C      -2.055938     -5.956828      7.151087
  C      -0.760173     -6.321870      7.615282
  C      -0.379601     -6.135546      8.931882
  Cl      1.274296     -6.489559      9.306598
  C      -1.268943     -5.616657      9.922725
  C      -0.924375     -5.474667     11.342464
  O       0.000169     -6.053310     11.921199
  C      -1.717826     -4.500967     12.228536
  O      -2.443937     -3.599695     11.855961
  C      -2.564348     -5.312585      9.476231
  C      -2.972202     -5.457379      8.148060
  C      -4.364104     -5.341939      7.836714
  O      -4.862547     -5.373654      6.683747
  H      -4.315935     -2.402202      0.868910
  H      -5.819811      3.706841      3.593743
  H      -4.678478      0.570163      4.798282
  H      -4.219772     -1.016739      6.284873
  H      -6.304964     -3.356244      5.880081
  H     -10.529766      0.129031      1.736527
  H      -8.897840     -2.962782      1.711722
  H      -6.479898     -5.616958      1.514451
  H      -0.011158     -6.687542      6.915778
  H      -1.455620     -4.656984     13.304267
  H      -3.305656     -4.972095     10.198298
  H      -5.063132     -5.282267      8.691154
  N      -1.585432     -3.652373      5.074870
  H      -0.807665     -4.083368      4.571799
  H      -1.307181     -3.564377      6.056988
  H      -1.690342     -2.705350      4.701974
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.464758081509
  N      -3.575637     -3.581203      3.178857
  C      -3.341311     -4.331982      1.941832
  C      -2.647388     -5.639830      2.265750
  N      -3.400863     -6.351840      3.332200
  C      -4.682472     -6.905528      2.784978
  C      -5.812789     -6.559286      3.738666
  N      -5.685621     -5.180241      4.181682
  Mo     -3.764419     -4.717234      4.901511
  N      -2.445547     -6.083353      5.868779
  C      -1.642067     -6.889683      4.960124
  C      -2.586984     -7.450360      3.921806
  H      -1.153933     -7.728392      5.480633
  H      -0.838083     -6.296145      4.484801
  H      -3.279935     -8.140981      4.420740
  H      -2.048873     -8.002007      3.132089
  H      -6.790647     -6.766811      3.277054
  H      -5.744154     -7.209425      4.631543
  H      -4.861353     -6.456840      1.800288
  H      -4.588314     -7.991898      2.636802
  H      -2.706511     -3.754998      1.249739
  H      -4.293867     -4.522021      1.413664
  H      -1.636235     -5.437366      2.644343
  H      -2.557558     -6.277218      1.369192
  C      -4.033103     -2.301532      3.028812
  C      -4.355509     -1.771514      1.747149
  C      -4.793488     -0.474581      1.560206
  Cl     -5.133157      0.010562     -0.067371
  C      -4.921002      0.435043      2.652955
  C      -5.465039      1.795546      2.549732
  O      -6.139121      2.240345      1.622250
  C      -5.159572      2.832421      3.649168
  O      -4.176840      2.847445      4.362784
  C      -4.599387     -0.069248      3.912094
  C      -4.210311     -1.400441      4.150742
  C      -4.142917     -1.788937      5.515235
  O      -4.040113     -2.996674      5.934489
  C      -6.645282     -4.238196      3.950371
  C      -6.831860     -3.231416      4.941856
  C      -7.667466     -2.152256      4.767163
  Cl     -7.739638     -0.997687      6.066669
  C      -8.412296     -1.973198      3.563801
  C      -9.250689     -0.814348      3.255865
  O      -9.698089      0.010078      4.058628
  C      -9.583591     -0.484268      1.790367
  O      -8.853712     -0.685732      0.840165
  C      -8.315281     -3.016911      2.635081
  C      -7.488172     -4.135245      2.783078
  C      -7.417749     -5.023118      1.616311
  O      -8.241167     -5.058989      0.705124
  C      -2.055836     -5.963143      7.152125
  C      -0.758476     -6.332917      7.607059
  C      -0.367440     -6.148607      8.921616
  Cl      1.287444     -6.511916      9.281780
  C      -1.246844     -5.625311      9.918641
  C      -0.892860     -5.483174     11.335232
  O       0.032312     -6.065862     11.910157
  C      -1.686066     -4.518469     12.229793
  O      -2.422464     -3.621488     11.865460
  C      -2.543208     -5.312731      9.479923
  C      -2.961234     -5.455557      8.154995
  C      -4.353998     -5.324519      7.853429
  O      -4.858602     -5.352310      6.703045
  H      -4.284732     -2.397196      0.861639
  H      -5.917246      3.654339      3.645056
  H      -4.715101      0.575029      4.783381
  H      -4.271392     -1.013310      6.281913
  H      -6.309354     -3.346711      5.886242
  H     -10.524280      0.114704      1.709507
  H      -8.883745     -2.961104      1.707207
  H      -6.514735     -5.670506      1.551814
  H      -0.015694     -6.702657      6.903028
  H      -1.434132     -4.691125     13.305363
  H      -3.277419     -4.965612     10.206499
  H      -5.046803     -5.255988      8.712152
  N      -1.592469     -3.645226      5.104235
  H      -0.804941     -4.065561      4.606742
  H      -1.323443     -3.559033      6.089094
  H      -1.703836     -2.697810      4.734114
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.465178364778
  N      -3.563486     -3.592507      3.160643
  C      -3.305295     -4.347166      1.931607
  C      -2.614114     -5.652177      2.269453
  N      -3.383002     -6.363307      3.324438
  C      -4.658768     -6.911568      2.757937
  C      -5.797569     -6.574376      3.704811
  N      -5.679976     -5.196655      4.157717
  Mo     -3.763491     -4.725620      4.888450
  N      -2.452416     -6.090746      5.869332
  C      -1.643781     -6.903210      4.970901
  C      -2.581364     -7.463672      3.925691
  H      -1.165064     -7.741062      5.501344
  H      -0.831939     -6.314938      4.501673
  H      -3.284432     -8.147551      4.419801
  H      -2.040113     -8.021384      3.142413
  H      -6.772538     -6.784508      3.239920
  H      -5.728690     -7.228630      4.594544
  H      -4.827156     -6.452170      1.776508
  H      -4.561092     -7.996090      2.599562
  H      -2.658672     -3.770172      1.250470
  H      -4.247433     -4.540721      1.386326
  H      -1.608459     -5.449425      2.662539
  H      -2.512024     -6.290658      1.374858
  C      -4.022526     -2.316052      2.998986
  C      -4.323947     -1.790532      1.710676
  C      -4.764021     -0.495740      1.512988
  Cl     -5.081479     -0.018531     -0.121799
  C      -4.915723      0.415926      2.600027
  C      -5.461703      1.773597      2.485420
  O      -6.097773      2.225620      1.534566
  C      -5.192625      2.809135      3.595201
  O      -4.212588      2.845993      4.311623
  C      -4.614850     -0.084588      3.866285
  C      -4.223142     -1.412749      4.115312
  C      -4.175261     -1.796508      5.481099
  O      -4.068569     -3.002055      5.903700
  C      -6.646033     -4.255675      3.948565
  C      -6.838944     -3.287933      4.977435
  C      -7.678632     -2.206748      4.844125
  Cl     -7.759043     -1.104973      6.188583
  C      -8.420597     -1.983298      3.647475
  C      -9.261535     -0.817009      3.381901
  O      -9.698830     -0.014638      4.212223
  C      -9.575259     -0.422755      1.928454
  O      -8.830765     -0.580053      0.981125
  C      -8.316412     -2.988549      2.678345
  C      -7.486111     -4.109454      2.781817
  C      -7.414089     -4.942874      1.575293
  O      -8.241105     -4.939882      0.666789
  C      -2.067577     -5.963873      7.153229
  C      -0.771845     -6.331293      7.614912
  C      -0.386172     -6.140620      8.929960
  Cl      1.267283     -6.503827      9.298237
  C      -1.268348     -5.611976      9.921157
  C      -0.919338     -5.460348     11.337123
  O       0.013921     -6.027440     11.915120
  C      -1.705511     -4.479741     12.219508
  O      -2.436243     -3.582793     11.844500
  C      -2.562683     -5.299904      9.475591
  C      -2.975983     -5.449797      8.150123
  C      -4.367225     -5.318816      7.842861
  O      -4.866487     -5.350489      6.691225
  H      -4.236099     -2.417582      0.827647
  H      -5.966682      3.615266      3.588444
  H      -4.749654      0.560908      4.733646
  H      -4.325155     -1.022473      6.245358
  H      -6.317293     -3.437772      5.917542
  H     -10.512036      0.183736      1.862094
  H      -8.879951     -2.896003      1.750272
  H      -6.507428     -5.577365      1.471708
  H      -0.026701     -6.705305      6.915940
  H      -1.452573     -4.638696     13.296766
  H      -3.299069     -4.948946     10.197889
  H      -5.064279     -5.245561      8.697776
  N      -1.600347     -3.643314      5.116895
  H      -0.802126     -4.058397      4.631622
  H      -1.343958     -3.552240      6.104643
  H      -1.713714     -2.697961      4.742102
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.465491604221
  N      -3.563970     -3.592616      3.159006
  C      -3.288704     -4.348210      1.935232
  C      -2.604819     -5.654271      2.280230
  N      -3.385672     -6.364807      3.326431
  C      -4.661442     -6.902940      2.749132
  C      -5.800979     -6.574787      3.697558
  N      -5.685822     -5.200423      4.162917
  Mo     -3.767493     -4.726883      4.891462
  N      -2.461377     -6.098584      5.872521
  C      -1.655949     -6.916528      4.976225
  C      -2.595765     -7.471123      3.929954
  H      -1.185578     -7.756432      5.510788
  H      -0.837961     -6.334481      4.509595
  H      -3.307277     -8.147188      4.422907
  H      -2.059470     -8.034850      3.147588
  H      -6.776021     -6.780882      3.231433
  H      -5.731530     -7.236717      4.581697
  H      -4.826836     -6.429575      1.774022
  H      -4.563963     -7.985373      2.576610
  H      -2.630021     -3.771948      1.264747
  H      -4.222429     -4.538930      1.374825
  H      -1.601906     -5.456422      2.682540
  H      -2.497792     -6.291468      1.384984
  C      -4.023447     -2.318987      2.989757
  C      -4.301828     -1.793629      1.696381
  C      -4.739883     -0.499308      1.491206
  Cl     -5.026157     -0.022597     -0.149860
  C      -4.915700      0.411396      2.574835
  C      -5.454589      1.770051      2.451716
  O      -6.044567      2.238162      1.478794
  C      -5.237360      2.793390      3.583289
  O      -4.261693      2.855686      4.303947
  C      -4.640863     -0.090812      3.846987
  C      -4.247093     -1.416820      4.102768
  C      -4.210979     -1.798746      5.468652
  O      -4.093400     -3.002409      5.892438
  C      -6.653505     -4.260317      3.956624
  C      -6.862531     -3.309442      4.998301
  C      -7.700375     -2.226488      4.869470
  Cl     -7.806969     -1.148768      6.231950
  C      -8.424105     -1.984461      3.665653
  C      -9.260867     -0.814942      3.404794
  O      -9.708017     -0.022205      4.239323
  C      -9.560727     -0.402910      1.953605
  O      -8.800935     -0.535434      1.014889
  C      -8.305132     -2.974586      2.682632
  C      -7.477249     -4.097638      2.780671
  C      -7.388534     -4.913965      1.563556
  O      -8.202210     -4.895746      0.643545
  C      -2.070254     -5.968829      7.154160
  C      -0.774044     -6.340832      7.611380
  C      -0.382089     -6.148257      8.924072
  Cl      1.271181     -6.519943      9.286432
  C      -1.256571     -5.612777      9.917980
  C      -0.900347     -5.457187     11.331051
  O       0.033617     -6.025960     11.906859
  C      -1.681050     -4.475285     12.216109
  O      -2.398393     -3.566893     11.843203
  C      -2.551806     -5.296574      9.477177
  C      -2.971534     -5.447858      8.154051
  C      -4.363397     -5.312054      7.852697
  O      -4.866670     -5.342828      6.703709
  H      -4.195072     -2.419146      0.814319
  H      -6.027515      3.583242      3.569499
  H      -4.792633      0.554290      4.711731
  H      -4.377874     -1.028015      6.232631
  H      -6.354095     -3.474280      5.943093
  H     -10.500342      0.198658      1.884768
  H      -8.853189     -2.866746      1.747002
  H      -6.483106     -5.550606      1.462706
  H      -0.033854     -6.720749      6.910562
  H      -1.415439     -4.627489     13.291140
  H      -3.283331     -4.941855     10.202296
  H      -5.057584     -5.234304      8.709657
  N      -1.609810     -3.642173      5.135248
  H      -0.804805     -4.054735      4.658652
  H      -1.360693     -3.546515      6.124411
  H      -1.723513     -2.698601      4.756119
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.465636447599
  N      -3.568833     -3.593837      3.152364
  C      -3.266377     -4.352243      1.939661
  C      -2.594370     -5.659468      2.298295
  N      -3.390142     -6.368678      3.333449
  C      -4.667162     -6.892351      2.741229
  C      -5.811527     -6.573852      3.686757
  N      -5.700486     -5.205599      4.173973
  Mo     -3.777113     -4.729375      4.894929
  N      -2.472365     -6.109378      5.876046
  C      -1.671748     -6.936829      4.984098
  C      -2.616024     -7.482717      3.937888
  H      -1.217246     -7.779849      5.527408
  H      -0.842109     -6.367372      4.522524
  H      -3.338524     -8.146914      4.431342
  H      -2.090102     -8.055870      3.155351
  H      -6.784610     -6.770449      3.212077
  H      -5.749182     -7.248172      4.562299
  H      -4.825860     -6.401471      1.774117
  H      -4.569826     -7.972065      2.551595
  H      -2.586044     -3.779938      1.286469
  H      -4.184550     -4.536971      1.352454
  H      -1.594373     -5.470189      2.711034
  H      -2.482403     -6.294939      1.401659
  C      -4.027196     -2.324816      2.974733
  C      -4.269306     -1.796903      1.675161
  C      -4.706195     -0.503945      1.461810
  Cl     -4.948914     -0.025003     -0.186225
  C      -4.920415      0.402317      2.541827
  C      -5.446236      1.763191      2.409328
  O      -5.964287      2.259919      1.409267
  C      -5.322530      2.762303      3.574737
  O      -4.361960      2.865192      4.310913
  C      -4.685431     -0.105460      3.820976
  C      -4.286885     -1.428222      4.085192
  C      -4.264747     -1.808272      5.450765
  O      -4.127261     -3.007769      5.879406
  C      -6.669273     -4.265472      3.973758
  C      -6.903124     -3.340392      5.033768
  C      -7.735845     -2.253211      4.908766
  Cl     -7.883373     -1.210090      6.294745
  C      -8.426348     -1.981085      3.692123
  C      -9.248281     -0.802081      3.433153
  O      -9.708569     -0.019154      4.270221
  C      -9.512694     -0.357945      1.984915
  O      -8.728126     -0.462878      1.063711
  C      -8.285501     -2.949688      2.689920
  C      -7.465487     -4.078149      2.784299
  C      -7.346718     -4.874409      1.556651
  O      -8.135308     -4.837917      0.616448
  C      -2.070397     -5.973951      7.153665
  C      -0.772230     -6.351192      7.602681
  C      -0.369201     -6.153486      8.910681
  Cl      1.284775     -6.535676      9.263025
  C      -1.231174     -5.607888      9.909296
  C      -0.862607     -5.441652     11.316932
  O       0.077440     -6.004450     11.889211
  C      -1.632236     -4.450645     12.200623
  O      -2.374467     -3.562377     11.828730
  C      -2.529130     -5.288452      9.477856
  C      -2.960314     -5.444139      8.159253
  C      -4.353895     -5.307795      7.867996
  O      -4.863681     -5.339116      6.723453
  H      -4.131771     -2.419104      0.794989
  H      -6.128040      3.534757      3.530373
  H      -4.863770      0.538055      4.681702
  H      -4.454586     -1.042440      6.214328
  H      -6.414667     -3.528126      5.984965
  H     -10.460276      0.229118      1.902594
  H      -8.806648     -2.817094      1.742260
  H      -6.441929     -5.514909      1.467957
  H      -0.040547     -6.740116      6.898240
  H      -1.398893     -4.626630     13.279399
  H      -3.252552     -4.929180     10.208581
  H      -5.044212     -5.227851      8.728137
  N      -1.629121     -3.645001      5.154660
  H      -0.818069     -4.056513      4.686630
  H      -1.383347     -3.544279      6.144305
  H      -1.739175     -2.702663      4.771133
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.466095512931
  N      -3.562454     -3.602026      3.140911
  C      -3.227767     -4.360579      1.937393
  C      -2.569217     -5.669772      2.310404
  N      -3.386044     -6.373973      3.332252
  C      -4.659142     -6.883287      2.720056
  C      -5.812534     -6.573130      3.656464
  N      -5.702921     -5.213751      4.169803
  Mo     -3.781141     -4.735454      4.890707
  N      -2.483284     -6.120073      5.877856
  C      -1.685401     -6.958570      4.992603
  C      -2.629946     -7.496192      3.942162
  H      -1.246509     -7.805225      5.543003
  H      -0.844828     -6.400520      4.537506
  H      -3.363446     -8.150030      4.433371
  H      -2.108220     -8.077893      3.163101
  H      -6.781246     -6.757221      3.167133
  H      -5.764118     -7.261496      4.521898
  H      -4.805118     -6.376777      1.759352
  H      -4.563580     -7.960464      2.515057
  H      -2.526790     -3.790414      1.303881
  H      -4.128585     -4.539931      1.322610
  H      -1.574927     -5.487134      2.738786
  H      -2.446616     -6.304969      1.414606
  C      -4.022869     -2.336608      2.950301
  C      -4.229705     -1.809342      1.643784
  C      -4.671429     -0.520428      1.417998
  Cl     -4.873482     -0.044565     -0.236628
  C      -4.931452      0.382193      2.491256
  C      -5.457091      1.740621      2.345144
  O      -5.900483      2.258990      1.320220
  C      -5.434318      2.720053      3.532008
  O      -4.511772      2.850310      4.311886
  C      -4.733014     -0.125795      3.776791
  C      -4.323811     -1.442585      4.052670
  C      -4.321542     -1.820241      5.418292
  O      -4.163634     -3.015404      5.851962
  C      -6.672158     -4.269501      3.988685
  C      -6.919544     -3.377313      5.073451
  C      -7.747269     -2.284004      4.968496
  Cl     -7.914564     -1.282044      6.382186
  C      -8.414247     -1.971583      3.748253
  C      -9.219628     -0.777979      3.506615
  O      -9.683599     -0.009319      4.354977
  C      -9.450283     -0.290313      2.067036
  O      -8.635968     -0.352327      1.167694
  C      -8.264302     -2.912641      2.720972
  C      -7.453756     -4.048610      2.796696
  C      -7.324763     -4.818651      1.553612
  O      -8.096338     -4.749687      0.601604
  C      -2.076809     -5.978009      7.154036
  C      -0.778695     -6.358058      7.601901
  C      -0.371270     -6.155185      8.907514
  Cl      1.282246     -6.542649      9.257438
  C      -1.227836     -5.601047      9.906245
  C      -0.854705     -5.427329     11.311859
  O       0.084578     -5.990089     11.885546
  C      -1.626743     -4.437280     12.194179
  O      -2.339344     -3.526753     11.818255
  C      -2.526163     -5.280092      9.477001
  C      -2.961111     -5.440273      8.160357
  C      -4.355080     -5.303306      7.871658
  O      -4.865263     -5.336833      6.728335
  H      -4.059266     -2.429094      0.767858
  H      -6.280171      3.447311      3.477138
  H      -4.944026      0.515762      4.631689
  H      -4.541817     -1.058714      6.177996
  H      -6.442007     -3.594289      6.024140
  H     -10.396123      0.298962      1.980313
  H      -8.769852     -2.749627      1.769589
  H      -6.427666     -5.470228      1.465575
  H      -0.050406     -6.753600      6.897787
  H      -1.360201     -4.584625     13.269492
  H      -3.246322     -4.915850     10.208510
  H      -5.044760     -5.221269      8.732328
  N      -1.647594     -3.650082      5.172813
  H      -0.828905     -4.061955      4.718248
  H      -1.412140     -3.541327      6.164247
  H      -1.753404     -2.710084      4.782123
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.466270093696
  N      -3.556982     -3.609234      3.138066
  C      -3.204021     -4.365523      1.936938
  C      -2.557066     -5.678517      2.316115
  N      -3.387601     -6.375385      3.332831
  C      -4.658900     -6.876105      2.713408
  C      -5.814446     -6.570165      3.646642
  N      -5.699545     -5.217689      4.175060
  Mo     -3.779900     -4.738194      4.892517
  N      -2.488346     -6.127464      5.881949
  C      -1.695561     -6.972987      4.997922
  C      -2.642734     -7.504078      3.945710
  H      -1.263536     -7.823585      5.547806
  H      -0.850420     -6.420775      4.544544
  H      -3.381538     -8.152333      4.436395
  H      -2.122923     -8.090773      3.169038
  H      -6.780520     -6.744727      3.148774
  H      -5.775938     -7.267567      4.505406
  H      -4.799399     -6.362758      1.755297
  H      -4.567412     -7.952188      2.500847
  H      -2.492290     -3.796324      1.314656
  H      -4.095787     -4.539206      1.307580
  H      -1.565760     -5.500360      2.753004
  H      -2.429274     -6.315608      1.422483
  C      -4.023087     -2.346421      2.935335
  C      -4.209161     -1.823517      1.623122
  C      -4.661301     -0.540707      1.384703
  Cl     -4.835414     -0.071230     -0.274808
  C      -4.959300      0.360138      2.450279
  C      -5.497259      1.711981      2.288866
  O      -5.879140      2.240709      1.244567
  C      -5.545228      2.684943      3.479473
  O      -4.647560      2.847318      4.282993
  C      -4.781333     -0.142646      3.740439
  C      -4.355394     -1.451488      4.027350
  C      -4.366972     -1.825718      5.393627
  O      -4.189827     -3.016783      5.832176
  C      -6.665474     -4.266331      4.003766
  C      -6.921657     -3.394763      5.102664
  C      -7.740795     -2.293574      5.009076
  Cl     -7.923162     -1.320966      6.440678
  C      -8.388979     -1.952154      3.786444
  C      -9.178009     -0.745401      3.555254
  O      -9.653337      0.010235      4.408899
  C      -9.396877     -0.240778      2.120120
  O      -8.565911     -0.278382      1.234453
  C      -8.231716     -2.872825      2.742124
  C      -7.429660     -4.015303      2.805979
  C      -7.283702     -4.756826      1.547541
  O      -8.035743     -4.657381      0.582414
  C      -2.077412     -5.982366      7.156933
  C      -0.779782     -6.366707      7.602903
  C      -0.367874     -6.163078      8.907046
  Cl      1.284740     -6.555992      9.253424
  C      -1.220340     -5.604400      9.907563
  C      -0.844417     -5.434958     11.313730
  O       0.095503     -5.999818     11.883863
  C      -1.613055     -4.444645     12.199405
  O      -2.319655     -3.528080     11.826206
  C      -2.517922     -5.278671      9.480532
  C      -2.956041     -5.438478      8.164863
  C      -4.350441     -5.296881      7.879672
  O      -4.862956     -5.330968      6.737584
  H      -4.013920     -2.442652      0.752063
  H      -6.422390      3.373217      3.412576
  H      -5.019079      0.497152      4.589645
  H      -4.614271     -1.066392      6.147219
  H      -6.456253     -3.633041      6.054121
  H     -10.341850      0.349664      2.031274
  H      -8.722036     -2.685455      1.786834
  H      -6.393443     -5.417343      1.464385
  H      -0.054325     -6.766491      6.898074
  H      -1.347283     -4.597071     13.274283
  H      -3.235419     -4.910239     10.212659
  H      -5.036894     -5.211668      8.742768
  N      -1.657024     -3.651722      5.187552
  H      -0.833405     -4.066545      4.744905
  H      -1.432310     -3.533154      6.180371
  H      -1.760253     -2.715065      4.788065
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.252359375094
  N      -3.548316     -3.618947      3.129492
  C      -3.175330     -4.373533      1.932267
  C      -2.545288     -5.692949      2.321326
  N      -3.387598     -6.377678      3.337075
  C      -4.658147     -6.871732      2.712161
  C      -5.822449     -6.560051      3.633716
  N      -5.699235     -5.215461      4.179592
  Mo     -3.780643     -4.740025      4.890379
  N      -2.489556     -6.131694      5.884963
  C      -1.704461     -6.989799      5.005514
  C      -2.654006     -7.512633      3.953315
  H      -1.284142     -7.845307      5.557352
  H      -0.851049     -6.449588      4.553338
  H      -3.397164     -8.154510      4.445780
  H      -2.137188     -8.105730      3.179421
  H      -6.780876     -6.718028      3.115330
  H      -5.809343     -7.267153      4.485444
  H      -4.787599     -6.361819      1.750353
  H      -4.573417     -7.949102      2.503063
  H      -2.447583     -3.809603      1.323692
  H      -4.055477     -4.536855      1.283856
  H      -1.555031     -5.521470      2.763171
  H      -2.416058     -6.335485      1.432035
  C      -4.015333     -2.356608      2.917945
  C      -4.179290     -1.834534      1.601316
  C      -4.642617     -0.558267      1.352858
  Cl     -4.792903     -0.092486     -0.309750
  C      -4.978323      0.337630      2.412885
  C      -5.526994      1.683514      2.237931
  O      -5.855324      2.222639      1.180660
  C      -5.677953      2.637739      3.434003
  O      -4.832905      2.822968      4.289219
  C      -4.818368     -0.161822      3.706066
  C      -4.373635     -1.462313      4.002166
  C      -4.392815     -1.832014      5.370253
  O      -4.197998     -3.018390      5.817814
  C      -6.660481     -4.254214      4.019803
  C      -6.924340     -3.403054      5.131759
  C      -7.735638     -2.294363      5.049377
  Cl     -7.931370     -1.349537      6.496719
  C      -8.370050     -1.927106      3.826796
  C      -9.143129     -0.707224      3.608126
  O      -9.607534      0.048019      4.467945
  C      -9.345871     -0.180163      2.178936
  O      -8.516743     -0.235497      1.292260
  C      -8.206125     -2.827374      2.765688
  C      -7.408301     -3.973136      2.817653
  C      -7.239443     -4.685726      1.545850
  O      -7.970894     -4.563055      0.567268
  C      -2.075707     -5.983411      7.158618
  C      -0.778997     -6.372136      7.603885
  C      -0.363969     -6.167468      8.906955
  Cl      1.287547     -6.564578      9.251900
  C      -1.214144     -5.604397      9.908183
  C      -0.837398     -5.439357     11.315929
  O       0.098051     -6.010801     11.885907
  C      -1.606021     -4.449276     12.203291
  O      -2.303659     -3.525415     11.830317
  C      -2.510865     -5.275382      9.482410
  C      -2.950714     -5.435537      8.167239
  C      -4.346058     -5.296117      7.883852
  O      -4.859725     -5.333195      6.741781
  H      -3.959598     -2.452570      0.735343
  H      -6.590635      3.275559      3.341829
  H      -5.080605      0.475526      4.550056
  H      -4.659477     -1.071421      6.116035
  H      -6.467346     -3.660170      6.082535
  H     -10.305461      0.383836      2.073922
  H      -8.684413     -2.617094      1.808538
  H      -6.348061     -5.344856      1.470781
  H      -0.055979     -6.776591      6.898695
  H      -1.340467     -4.604221     13.278064
  H      -3.227254     -4.904054     10.214451
  H      -5.030418     -5.212487      8.748914
  N      -1.670082     -3.657272      5.187223
  H      -0.846901     -4.086051      4.757338
  H      -1.451503     -3.523316      6.179706
  H      -1.761512     -2.725485      4.773163
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.466396773079
  N      -3.538121     -3.629732      3.113971
  C      -3.146899     -4.385118      1.925823
  C      -2.533079     -5.710216      2.324875
  N      -3.383610     -6.385085      3.338917
  C      -4.654415     -6.875607      2.708585
  C      -5.832618     -6.551574      3.611791
  N      -5.704144     -5.212772      4.171000
  Mo     -3.784725     -4.746156      4.880689
  N      -2.490062     -6.140253      5.883949
  C      -1.710074     -7.009028      5.011206
  C      -2.658622     -7.524020      3.958014
  H      -1.302792     -7.868587      5.567180
  H      -0.846977     -6.481665      4.562226
  H      -3.405344     -8.161373      4.451015
  H      -2.143792     -8.121743      3.186347
  H      -6.779536     -6.693441      3.067096
  H      -5.851660     -7.264797      4.458437
  H      -4.769094     -6.376572      1.739113
  H      -4.575919     -7.955778      2.511431
  H      -2.401201     -3.829245      1.330683
  H      -4.014331     -4.538448      1.257124
  H      -1.542885     -5.546649      2.770268
  H      -2.403782     -6.357763      1.439245
  C      -3.998160     -2.363530      2.910437
  C      -4.150496     -1.834810      1.594145
  C      -4.623342     -0.562506      1.347133
  Cl     -4.771006     -0.092027     -0.314068
  C      -4.979619      0.324202      2.409301
  C      -5.538900      1.665251      2.233353
  O      -5.843428      2.212646      1.172919
  C      -5.770738      2.596474      3.433844
  O      -4.975626      2.788172      4.334784
  C      -4.822653     -0.177754      3.701243
  C      -4.363800     -1.473933      3.996475
  C      -4.380087     -1.841938      5.364735
  O      -4.180688     -3.025782      5.818528
  C      -6.660244     -4.242954      4.023134
  C      -6.925876     -3.404420      5.143205
  C      -7.735351     -2.293105      5.068463
  Cl     -7.935493     -1.362551      6.523765
  C      -8.367928     -1.913834      3.848282
  C      -9.135014     -0.688133      3.639886
  O      -9.583592      0.070568      4.505320
  C      -9.336808     -0.148249      2.215173
  O      -8.493089     -0.168606      1.340677
  C      -8.203373     -2.803324      2.777615
  C      -7.403652     -3.947235      2.821838
  C      -7.222874     -4.648595      1.546119
  O      -7.948315     -4.526587      0.562983
  C      -2.077762     -5.987966      7.156456
  C      -0.781497     -6.375532      7.604961
  C      -0.366373     -6.159932      8.905992
  Cl      1.285984     -6.550620      9.254521
  C      -1.217049     -5.588057      9.902631
  C      -0.839766     -5.409425     11.309202
  O       0.093903     -5.976211     11.885642
  C      -1.605616     -4.404562     12.183723
  O      -2.309548     -3.490462     11.798718
  C      -2.514582     -5.265504      9.475593
  C      -2.954268     -5.436485      8.161552
  C      -4.350574     -5.308702      7.876034
  O      -4.862601     -5.351894      6.732641
  H      -3.918956     -2.450449      0.729519
  H      -6.703249      3.200468      3.313932
  H      -5.095905      0.455612      4.544804
  H      -4.647635     -1.077933      6.106890
  H      -6.467834     -3.670157      6.091462
  H     -10.280909      0.443928      2.126309
  H      -8.681751     -2.583387      1.822698
  H      -6.323598     -5.297774      1.477603
  H      -0.058679     -6.784863      6.902037
  H      -1.351798     -4.554846     13.262154
  H      -3.231564     -4.889141     10.204688
  H      -5.036177     -5.229408      8.740599
  N      -1.673512     -3.677718      5.177087
  H      -0.855380     -4.130751      4.757979
  H      -1.454712     -3.531237      6.168600
  H      -1.740463     -2.750068      4.748741
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.466593128989
  N      -3.531447     -3.628115      3.115423
  C      -3.138578     -4.384552      1.928873
  C      -2.524439     -5.707696      2.328131
  N      -3.383565     -6.382847      3.334806
  C      -4.653055     -6.863764      2.695376
  C      -5.827907     -6.547121      3.602238
  N      -5.697253     -5.212360      4.169923
  Mo     -3.778619     -4.743925      4.882844
  N      -2.494840     -6.145386      5.887561
  C      -1.715298     -7.011093      5.012531
  C      -2.665752     -7.524841      3.956179
  H      -1.306204     -7.870481      5.567040
  H      -0.853062     -6.480912      4.564074
  H      -3.418494     -8.158450      4.444895
  H      -2.151412     -8.123864      3.185210
  H      -6.777550     -6.684576      3.061408
  H      -5.841941     -7.266611      4.443378
  H      -4.766150     -6.352003      1.732549
  H      -4.575842     -7.941603      2.484746
  H      -2.394821     -3.825561      1.334524
  H      -4.005855     -4.542918      1.261288
  H      -1.537305     -5.544584      2.780716
  H      -2.390806     -6.354415      1.442497
  C      -3.996760     -2.365624      2.904649
  C      -4.142219     -1.841750      1.586224
  C      -4.617734     -0.571282      1.331572
  Cl     -4.752000     -0.107687     -0.332872
  C      -4.987378      0.316869      2.387034
  C      -5.556079      1.652740      2.205379
  O      -5.829418      2.209160      1.140903
  C      -5.808641      2.578486      3.405592
  O      -5.002946      2.810708      4.286802
  C      -4.839223     -0.181557      3.681628
  C      -4.376587     -1.474451      3.983987
  C      -4.400987     -1.837935      5.352555
  O      -4.195982     -3.018823      5.806824
  C      -6.653977     -4.243838      4.027401
  C      -6.925246     -3.416157      5.154129
  C      -7.735935     -2.305605      5.086430
  Cl     -7.941840     -1.388011      6.549888
  C      -8.360549     -1.914248      3.866136
  C      -9.130722     -0.689547      3.665477
  O      -9.582352      0.061360      4.536184
  C      -9.322898     -0.133095      2.245493
  O      -8.467987     -0.128943      1.381217
  C      -8.192925     -2.796372      2.789834
  C      -7.395740     -3.942196      2.827206
  C      -7.219934     -4.638467      1.547467
  O      -7.945020     -4.505360      0.565803
  C      -2.081362     -5.993639      7.159746
  C      -0.786791     -6.387312      7.608038
  C      -0.369970     -6.172562      8.908480
  Cl      1.280300     -6.572891      9.256334
  C      -1.216410     -5.595317      9.905018
  C      -0.837913     -5.418094     11.310215
  O       0.096197     -5.986305     11.885234
  C      -1.597475     -4.410567     12.186063
  O      -2.302947     -3.496972     11.803548
  C      -2.511695     -5.263761      9.477834
  C      -2.953519     -5.433369      8.164323
  C      -4.348567     -5.292566      7.880612
  O      -4.862580     -5.335087      6.739266
  H      -3.900869     -2.457038      0.723985
  H      -6.740176      3.179941      3.271463
  H      -5.121670      0.452272      4.521755
  H      -4.679823     -1.076134      6.092668
  H      -6.473626     -3.691389      6.102767
  H     -10.269132      0.455198      2.156008
  H      -8.668115     -2.570919      1.835315
  H      -6.324553     -5.293009      1.470942
  H      -0.066672     -6.801529      6.905651
  H      -1.349659     -4.567822     13.264741
  H      -3.225478     -4.881593     10.206848
  H      -5.032210     -5.203346      8.745753
  N      -1.663234     -3.675292      5.194519
  H      -0.839602     -4.127425      4.786778
  H      -1.456591     -3.524750      6.187568
  H      -1.730287     -2.750681      4.760418
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.466688023813
  N      -3.521800     -3.629109      3.115794
  C      -3.129299     -4.385956      1.929248
  C      -2.521245     -5.711694      2.329342
  N      -3.384947     -6.382603      3.335492
  C      -4.654995     -6.859241      2.693803
  C      -5.829878     -6.538744      3.599126
  N      -5.693077     -5.205472      4.169082
  Mo     -3.774978     -4.742309      4.883061
  N      -2.496321     -6.147548      5.890079
  C      -1.720829     -7.016978      5.015763
  C      -2.672963     -7.527434      3.958992
  H      -1.314339     -7.877391      5.570525
  H      -0.856689     -6.490537      4.566104
  H      -3.429630     -8.157024      4.446749
  H      -2.160057     -8.128939      3.188979
  H      -6.778829     -6.669822      3.056086
  H      -5.848646     -7.259940      4.438587
  H      -4.765251     -6.348015      1.730287
  H      -4.581243     -7.937487      2.484018
  H      -2.383157     -3.828350      1.336863
  H      -3.996087     -4.542152      1.260619
  H      -1.534141     -5.552195      2.783177
  H      -2.389445     -6.360225      1.444903
  C      -3.985821     -2.366850      2.902162
  C      -4.127105     -1.845290      1.582591
  C      -4.603670     -0.575968      1.323766
  Cl     -4.733639     -0.116935     -0.342374
  C      -4.980231      0.312619      2.376116
  C      -5.555578      1.644859      2.189445
  O      -5.814007      2.203235      1.122361
  C      -5.847926      2.559942      3.388459
  O      -5.065561      2.799013      4.288672
  C      -4.834961     -0.183068      3.672228
  C      -4.368739     -1.473776      3.978662
  C      -4.393626     -1.833458      5.348889
  O      -4.188427     -3.013565      5.805011
  C      -6.648406     -4.234924      4.027420
  C      -6.922925     -3.413776      5.157736
  C      -7.734497     -2.303617      5.094944
  Cl     -7.944762     -1.396850      6.564602
  C      -8.357192     -1.905603      3.875980
  C      -9.130076     -0.681675      3.681810
  O      -9.592673      0.059082      4.555388
  C      -9.351111     -0.132529      2.263340
  O      -8.512890     -0.127839      1.382980
  C      -8.184982     -2.780400      2.794332
  C      -7.384942     -3.924678      2.825674
  C      -7.199699     -4.606465      1.539220
  O      -7.924904     -4.471382      0.557944
  C      -2.082802     -5.996290      7.162187
  C      -0.790327     -6.395821      7.611146
  C      -0.373062     -6.182407      8.911716
  Cl      1.274781     -6.591173      9.260740
  C      -1.217320     -5.600718      9.907372
  C      -0.838731     -5.426089     11.312657
  O       0.092503     -5.999291     11.887637
  C      -1.591441     -4.413262     12.188078
  O      -2.287175     -3.492516     11.804913
  C      -2.510594     -5.262531      9.479313
  C      -2.952966     -5.430938      8.165770
  C      -4.347385     -5.283944      7.882049
  O      -4.862066     -5.327604      6.741047
  H      -3.881606     -2.461198      0.721953
  H      -6.788660      3.143686      3.240844
  H      -5.121097      0.451541      4.510488
  H      -4.672138     -1.069747      6.087091
  H      -6.475055     -3.694469      6.106479
  H     -10.312848      0.430855      2.179862
  H      -8.656851     -2.548992      1.839471
  H      -6.297925     -5.251646      1.457681
  H      -0.072223     -6.814595      6.909425
  H      -1.338944     -4.567544     13.266047
  H      -3.223095     -4.876860     10.207694
  H      -5.029984     -5.189301      8.747417
  N      -1.656850     -3.679734      5.196611
  H      -0.833542     -4.142996      4.802296
  H      -1.457935     -3.517976      6.189273
  H      -1.714175     -2.760640      4.749747
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.466859208771
  N      -3.502802     -3.636119      3.114765
  C      -3.098552     -4.392499      1.930723
  C      -2.508942     -5.725228      2.337373
  N      -3.388262     -6.382871      3.340083
  C      -4.658590     -6.845743      2.688909
  C      -5.838080     -6.516784      3.585562
  N      -5.684462     -5.192703      4.173001
  Mo     -3.768726     -4.741001      4.884820
  N      -2.499192     -6.154082      5.897205
  C      -1.736378     -7.036500      5.025541
  C      -2.694004     -7.536438      3.968769
  H      -1.340521     -7.901006      5.581699
  H      -0.865060     -6.523547      4.573565
  H      -3.460748     -8.154097      4.455859
  H      -2.186676     -8.146279      3.201553
  H      -6.781237     -6.623919      3.027789
  H      -5.879835     -7.247771      4.415591
  H      -4.757231     -6.333442      1.724625
  H      -4.594614     -7.924502      2.478235
  H      -2.340668     -3.838813      1.350148
  H      -3.957207     -4.541020      1.250263
  H      -1.523305     -5.575645      2.797316
  H      -2.378819     -6.378910      1.456780
  C      -3.972140     -2.377295      2.889659
  C      -4.097557     -1.860821      1.566257
  C      -4.591129     -0.600670      1.294451
  Cl     -4.702473     -0.151685     -0.375805
  C      -5.008015      0.281947      2.336565
  C      -5.612543      1.598453      2.132655
  O      -5.814936      2.168812      1.059855
  C      -6.043398      2.473513      3.318361
  O      -5.341139      2.746304      4.273925
  C      -4.873361     -0.205987      3.636752
  C      -4.380643     -1.483549      3.956126
  C      -4.405634     -1.832074      5.330465
  O      -4.183962     -3.005952      5.794720
  C      -6.632223     -4.211558      4.039939
  C      -6.914315     -3.408137      5.179877
  C      -7.718192     -2.291365      5.126386
  Cl     -7.942055     -1.411900      6.610343
  C      -8.325673     -1.869503      3.907736
  C      -9.092330     -0.639649      3.727785
  O      -9.546465      0.097150      4.609193
  C      -9.314943     -0.073421      2.316866
  O      -8.468543     -0.037978      1.444621
  C      -8.141938     -2.724108      2.811580
  C      -7.346050     -3.871509      2.832591
  C      -7.132517     -4.521051      1.533578
  O      -7.842091     -4.370198      0.543342
  C      -2.081938     -6.002262      7.167919
  C      -0.793569     -6.415956      7.615769
  C      -0.371932     -6.205757      8.915517
  Cl      1.270989     -6.633821      9.263098
  C      -1.208906     -5.613382      9.911381
  C      -0.828284     -5.445847     11.317107
  O       0.092553     -6.035178     11.892637
  C      -1.571810     -4.428677     12.195308
  O      -2.252506     -3.495943     11.813907
  C      -2.498197     -5.260012      9.484214
  C      -2.944455     -5.425229      8.171442
  C      -4.338333     -5.266736      7.890864
  O      -4.856758     -5.314022      6.751697
  H      -3.827254     -2.474252      0.711415
  H      -7.016803      2.985724      3.123265
  H      -5.183520      0.426166      4.468237
  H      -4.696360     -1.065830      6.061303
  H      -6.479078     -3.706205      6.129174
  H     -10.280894      0.482984      2.237121
  H      -8.597562     -2.471613      1.853902
  H      -6.222161     -5.155088      1.454057
  H      -0.081913     -6.845656      6.913938
  H      -1.320198     -4.588098     13.272745
  H      -3.206230     -4.866345     10.212742
  H      -5.016482     -5.161096      8.758570
  N      -1.653617     -3.688774      5.203239
  H      -0.830884     -4.177416      4.842507
  H      -1.473408     -3.497780      6.194027
  H      -1.688017     -2.784010      4.725942
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.467021167857
  N      -3.479128     -3.640996      3.113795
  C      -3.059782     -4.397022      1.933410
  C      -2.491167     -5.737163      2.347641
  N      -3.388879     -6.381955      3.343195
  C      -4.658504     -6.828474      2.678197
  C      -5.845362     -6.488668      3.562658
  N      -5.675667     -5.175472      4.171636
  Mo     -3.762660     -4.739222      4.884288
  N      -2.503268     -6.161048      5.903038
  C      -1.753764     -7.057622      5.035012
  C      -2.715358     -7.545091      3.977081
  H      -1.371570     -7.926668      5.593767
  H      -0.873462     -6.560839      4.581976
  H      -3.494061     -8.149392      4.461858
  H      -2.214005     -8.163645      3.212870
  H      -6.780871     -6.568085      2.987413
  H      -5.914536     -7.230224      4.381279
  H      -4.741325     -6.314242      1.713719
  H      -4.604620     -7.907571      2.466140
  H      -2.286902     -3.848292      1.368500
  H      -3.907167     -4.536234      1.237404
  H      -1.508192     -5.599813      2.816597
  H      -2.361463     -6.394788      1.470084
  C      -3.952137     -2.384963      2.878424
  C      -4.064501     -1.871745      1.552515
  C      -4.574234     -0.620135      1.270799
  Cl     -4.676613     -0.180690     -0.402694
  C      -5.025518      0.255453      2.304068
  C      -5.657869      1.556022      2.084440
  O      -5.785622      2.151068      1.013477
  C      -6.207642      2.389901      3.249053
  O      -5.583776      2.684132      4.252006
  C      -4.897294     -0.225927      3.607530
  C      -4.381535     -1.491656      3.937320
  C      -4.404665     -1.829476      5.315519
  O      -4.171265     -2.997588      5.788134
  C      -6.618127     -4.185711      4.050292
  C      -6.907725     -3.400464      5.199756
  C      -7.710823     -2.282015      5.156758
  Cl     -7.944955     -1.426632      6.653005
  C      -8.310801     -1.842304      3.940440
  C      -9.080740     -0.612736      3.776088
  O      -9.520985      0.121897      4.666531
  C      -9.313830     -0.030564      2.374173
  O      -8.467274      0.034403      1.503391
  C      -8.115128     -2.677783      2.831058
  C      -7.316254     -3.823072      2.841407
  C      -7.076571     -4.446352      1.534133
  O      -7.775001     -4.290102      0.537232
  C      -2.083804     -6.010099      7.172894
  C      -0.800432     -6.438720      7.621216
  C      -0.375839     -6.231192      8.920388
  Cl      1.261776     -6.678363      9.268426
  C      -1.205512     -5.626091      9.914942
  C      -0.823334     -5.462044     11.320695
  O       0.089128     -6.063425     11.897379
  C      -1.551499     -4.431788     12.196322
  O      -2.216021     -3.488530     11.812088
  C      -2.490258     -5.257580      9.487242
  C      -2.939390     -5.420663      8.175043
  C      -4.332297     -5.250769      7.896060
  O      -4.853667     -5.301590      6.758385
  H      -3.773951     -2.481967      0.702239
  H      -7.192873      2.853309      2.998505
  H      -5.227014      0.403998      4.433162
  H      -4.701905     -1.059651      6.039990
  H      -6.477691     -3.710715      6.147693
  H     -10.291553      0.505368      2.298949
  H      -8.560260     -2.409238      1.872637
  H      -6.151142     -5.059812      1.456530
  H      -0.094768     -6.879322      6.920031
  H      -1.299310     -4.590048     13.273826
  H      -3.193756     -4.854436     10.215023
  H      -5.006911     -5.132558      8.765064
  N      -1.648439     -3.699816      5.208150
  H      -0.828341     -4.211534      4.875801
  H      -1.484137     -3.487745      6.197358
  H      -1.659903     -2.806678      4.708593
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.467176865590
  N      -3.455758     -3.643181      3.112830
  C      -3.025772     -4.400301      1.935125
  C      -2.472799     -5.745099      2.355475
  N      -3.387190     -6.380751      3.341950
  C      -4.655037     -6.811288      2.662550
  C      -5.846421     -6.463293      3.538190
  N      -5.665481     -5.158533      4.164130
  Mo     -3.755234     -4.736549      4.881007
  N      -2.507883     -6.165350      5.906188
  C      -1.768786     -7.073355      5.041526
  C      -2.732556     -7.551322      3.981238
  H      -1.398219     -7.945467      5.603331
  H      -0.881138     -6.589919      4.588316
  H      -3.522702     -8.143632      4.462358
  H      -2.235724     -8.177463      3.220290
  H      -6.777655     -6.522224      2.953422
  H      -5.933632     -7.212480      4.347930
  H      -4.723723     -6.291209      1.700500
  H      -4.608762     -7.889737      2.445720
  H      -2.241892     -3.855170      1.382453
  H      -3.864562     -4.533338      1.228031
  H      -1.493306     -5.617919      2.834148
  H      -2.341757     -6.404336      1.479319
  C      -3.929501     -2.388801      2.867282
  C      -4.037747     -1.879659      1.539833
  C      -4.549527     -0.629549      1.253130
  Cl     -4.656966     -0.198860     -0.422476
  C      -5.004003      0.249062      2.281224
  C      -5.636945      1.547584      2.051942
  O      -5.718756      2.155888      0.983927
  C      -6.255643      2.356081      3.198733
  O      -5.684165      2.653836      4.231425
  C      -4.880342     -0.228336      3.586638
  C      -4.363928     -1.492235      3.921761
  C      -4.388312     -1.822215      5.302058
  O      -4.156311     -2.987157      5.781162
  C      -6.607880     -4.166375      4.055420
  C      -6.903311     -3.396220      5.212884
  C      -7.721093     -2.287539      5.181541
  Cl     -7.962203     -1.449570      6.686486
  C      -8.330551     -1.844950      3.970641
  C      -9.126671     -0.630988      3.822106
  O      -9.567126      0.092452      4.721846
  C      -9.388440     -0.041800      2.429104
  O      -8.545979      0.076023      1.559361
  C      -8.121095     -2.663827      2.851189
  C      -7.305151     -3.796407      2.849896
  C      -7.046450     -4.399556      1.537061
  O      -7.745443     -4.252478      0.539760
  C      -2.088311     -6.015920      7.176052
  C      -0.810183     -6.457467      7.626997
  C      -0.384845     -6.250986      8.925948
  Cl      1.247493     -6.715109      9.277106
  C      -1.208388     -5.632893      9.917428
  C      -0.826073     -5.467797     11.322636
  O       0.077877     -6.078771     11.903023
  C      -1.542786     -4.426103     12.193436
  O      -2.201058     -3.480084     11.805390
  C      -2.488279     -5.250962      9.487075
  C      -2.938430     -5.413514      8.175109
  C      -4.329501     -5.230681      7.895750
  O      -4.852703     -5.284515      6.759405
  H      -3.743910     -2.490467      0.691310
  H      -7.235774      2.805284      2.906517
  H      -5.211448      0.405511      4.408839
  H      -4.683641     -1.047744      6.022358
  H      -6.467074     -3.709026      6.157369
  H     -10.384091      0.461458      2.366664
  H      -8.567713     -2.390380      1.894969
  H      -6.100912     -4.981993      1.455824
  H      -0.108739     -6.907515      6.927788
  H      -1.298190     -4.586011     13.272387
  H      -3.187585     -4.837316     10.212945
  H      -5.001804     -5.097515      8.764474
  N      -1.637768     -3.706823      5.210077
  H      -0.818857     -4.231178      4.895659
  H      -1.486813     -3.485043      6.199104
  H      -1.636666     -2.820190      4.699444
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.467280595561
  N      -3.431129     -3.649735      3.107300
  C      -2.973712     -4.408693      1.940942
  C      -2.443005     -5.758127      2.371906
  N      -3.385273     -6.382837      3.338596
  C      -4.649356     -6.785163      2.634325
  C      -5.848340     -6.432724      3.496033
  N      -5.657551     -5.143530      4.152477
  Mo     -3.749238     -4.738729      4.876548
  N      -2.520537     -6.180796      5.910964
  C      -1.794906     -7.104028      5.051090
  C      -2.761086     -7.565332      3.984008
  H      -1.445993     -7.982143      5.617602
  H      -0.893952     -6.640667      4.603755
  H      -3.568506     -8.140044      4.458125
  H      -2.272032     -8.202704      3.227398
  H      -6.771642     -6.465113      2.896540
  H      -5.962195     -7.195399      4.289842
  H      -4.695108     -6.248115      1.680626
  H      -4.612961     -7.860588      2.401615
  H      -2.170383     -3.867913      1.411787
  H      -3.792288     -4.533592      1.209254
  H      -1.471290     -5.646140      2.869463
  H      -2.304196     -6.416806      1.496047
  C      -3.913345     -2.401101      2.848339
  C      -4.013937     -1.898436      1.518033
  C      -4.542508     -0.656767      1.222688
  Cl     -4.652696     -0.236420     -0.455531
  C      -5.018927      0.219729      2.241481
  C      -5.660872      1.510879      1.998989
  O      -5.694310      2.135098      0.937327
  C      -6.380745      2.277363      3.113846
  O      -5.883496      2.591044      4.179559
  C      -4.901320     -0.250382      3.549766
  C      -4.370278     -1.505223      3.894402
  C      -4.398519     -1.824899      5.275007
  O      -4.157768     -2.981335      5.765642
  C      -6.595185     -4.144488      4.069527
  C      -6.907539     -3.410892      5.245792
  C      -7.733892     -2.307586      5.234201
  Cl     -8.003090     -1.513672      6.757999
  C      -8.327607     -1.833439      4.027069
  C      -9.135722     -0.626979      3.899804
  O      -9.607516      0.063035      4.810087
  C      -9.379039      0.004157      2.522923
  O      -8.511275      0.203486      1.692322
  C      -8.092550     -2.613879      2.885669
  C      -7.271688     -3.740553      2.865431
  C      -6.973363     -4.300836      1.542539
  O      -7.650227     -4.138008      0.533349
  C      -2.098803     -6.031502      7.179754
  C      -0.826985     -6.489002      7.633998
  C      -0.397572     -6.276513      8.930074
  Cl      1.228817     -6.760622      9.284606
  C      -1.209398     -5.636075      9.916842
  C      -0.822287     -5.460040     11.318743
  O       0.076210     -6.074939     11.903639
  C      -1.520050     -4.396751     12.178126
  O      -2.169574     -3.448718     11.780976
  C      -2.484448     -5.240362      9.484708
  C      -2.938740     -5.408433      8.174897
  C      -4.327721     -5.210714      7.896888
  O      -4.854085     -5.268066      6.763248
  H      -3.704289     -2.507783      0.674173
  H      -7.356771      2.692674      2.765053
  H      -5.246682      0.385590      4.364671
  H      -4.705570     -1.048337      5.988329
  H      -6.479803     -3.747730      6.185900
  H     -10.398816      0.452908      2.439661
  H      -8.521241     -2.311000      1.930228
  H      -6.014716     -4.863162      1.469551
  H      -0.132504     -6.953967      6.937987
  H      -1.279447     -4.549835     13.258834
  H      -3.175699     -4.809486     10.208077
  H      -4.996759     -5.059566      8.765387
  N      -1.626367     -3.721666      5.224391
  H      -0.805371     -4.256645      4.930798
  H      -1.493526     -3.491749      6.214193
  H      -1.611411     -2.840748      4.704805
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.467434045255
  N      -3.424687     -3.653177      3.106311
  C      -2.944602     -4.410790      1.949666
  C      -2.424427     -5.761502      2.384661
  N      -3.384082     -6.386362      3.332539
  C      -4.645029     -6.769761      2.610906
  C      -5.848934     -6.419996      3.464380
  N      -5.660173     -5.138920      4.138335
  Mo     -3.752651     -4.745999      4.872219
  N      -2.533517     -6.193803      5.910579
  C      -1.814773     -7.127027      5.054959
  C      -2.779277     -7.576139      3.980333
  H      -1.483863     -8.009429      5.625956
  H      -0.903360     -6.677713      4.615929
  H      -3.597877     -8.141200      4.447383
  H      -2.294245     -8.219689      3.226381
  H      -6.768878     -6.443323      2.859151
  H      -5.975087     -7.190173      4.249584
  H      -4.676108     -6.215479      1.666576
  H      -4.611372     -7.841705      2.363159
  H      -2.128525     -3.869430      1.439405
  H      -3.746455     -4.530139      1.198696
  H      -1.459576     -5.659737      2.897223
  H      -2.275954     -6.413985      1.504963
  C      -3.912362     -2.408689      2.843528
  C      -4.019207     -1.912355      1.512328
  C      -4.545654     -0.669440      1.217911
  Cl     -4.669812     -0.252503     -0.460610
  C      -5.003138      0.216663      2.236942
  C      -5.610665      1.525018      1.994658
  O      -5.620601      2.148842      0.932132
  C      -6.286895      2.318626      3.118032
  O      -5.782002      2.579499      4.193915
  C      -4.882834     -0.250085      3.546193
  C      -4.365681     -1.511114      3.889972
  C      -4.394489     -1.829829      5.268110
  O      -4.160926     -2.983850      5.765569
  C      -6.598896     -4.141030      4.069509
  C      -6.921441     -3.424313      5.253643
  C      -7.772683     -2.340037      5.250313
  Cl     -8.063421     -1.563718      6.778727
  C      -8.375168     -1.867378      4.046883
  C      -9.226554     -0.691589      3.931271
  O      -9.750962     -0.045990      4.845326
  C      -9.462188     -0.029452      2.568870
  O      -8.579628      0.256600      1.779426
  C      -8.109816     -2.619987      2.893747
  C      -7.267965     -3.729145      2.865899
  C      -6.930856     -4.263321      1.542034
  O      -7.591041     -4.106732      0.521460
  C      -2.110856     -6.044011      7.178473
  C      -0.842119     -6.507713      7.636139
  C      -0.408923     -6.281986      8.928161
  Cl      1.215466     -6.773366      9.286217
  C      -1.211974     -5.622246      9.909165
  C      -0.817401     -5.423318     11.305466
  O       0.082253     -6.030976     11.896209
  C      -1.501376     -4.337709     12.147313
  O      -2.150607     -3.395509     11.736395
  C      -2.486789     -5.225977      9.476134
  C      -2.945161     -5.406979      8.169606
  C      -4.333658     -5.205727      7.892418
  O      -4.862300     -5.267907      6.760638
  H      -3.715988     -2.526157      0.668981
  H      -7.223631      2.810202      2.763310
  H      -5.213877      0.397055      4.358639
  H      -4.697727     -1.050310      5.980395
  H      -6.487667     -3.763162      6.190040
  H     -10.511717      0.335109      2.451649
  H      -8.535273     -2.308349      1.939547
  H      -5.956148     -4.799694      1.484830
  H      -0.151572     -6.983535      6.943763
  H      -1.254635     -4.470420     13.229236
  H      -3.171884     -4.781472     10.196973
  H      -5.001807     -5.044215      8.759836
  N      -1.618814     -3.734293      5.232277
  H      -0.792940     -4.265733      4.940154
  H      -1.494966     -3.512004      6.225237
  H      -1.605278     -2.850075      4.718761
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.467767625831
  N      -3.417344     -3.657146      3.108659
  C      -2.916071     -4.410174      1.958475
  C      -2.413547     -5.767786      2.396029
  N      -3.388052     -6.384988      3.334836
  C      -4.646450     -6.756530      2.603403
  C      -5.855001     -6.406717      3.450277
  N      -5.660731     -5.134603      4.139684
  Mo     -3.755505     -4.749091      4.874758
  N      -2.542548     -6.201637      5.912832
  C      -1.834826     -7.148534      5.062428
  C      -2.801590     -7.583623      3.984997
  H      -1.519691     -8.035010      5.636175
  H      -0.914953     -6.713448      4.626032
  H      -3.628492     -8.138074      4.449998
  H      -2.321959     -8.233846      3.233133
  H      -6.767792     -6.415099      2.834008
  H      -5.997929     -7.184644      4.225065
  H      -4.668356     -6.196921      1.661592
  H      -4.618613     -7.827290      2.349303
  H      -2.088053     -3.869287      1.467003
  H      -3.702666     -4.521467      1.190275
  H      -1.452924     -5.674930      2.917917
  H      -2.261621     -6.420748      1.517499
  C      -3.904559     -2.414401      2.840943
  C      -3.989419     -1.919260      1.507878
  C      -4.515232     -0.679006      1.203232
  Cl     -4.614905     -0.267939     -0.478457
  C      -4.997792      0.204843      2.214206
  C      -5.600794      1.513908      1.959555
  O      -5.564295      2.149870      0.904826
  C      -6.329672      2.294658      3.058560
  O      -5.877499      2.543987      4.161001
  C      -4.898745     -0.260985      3.525875
  C      -4.376520     -1.517444      3.879463
  C      -4.414462     -1.834729      5.259189
  O      -4.172028     -2.987326      5.760133
  C      -6.598165     -4.132443      4.076530
  C      -6.935628     -3.436514      5.267805
  C      -7.792290     -2.356151      5.272966
  Cl     -8.102528     -1.605852      6.809815
  C      -8.388636     -1.869043      4.072649
  C      -9.252334     -0.700201      3.969089
  O      -9.793957     -0.074597      4.886827
  C      -9.501004     -0.032004      2.612445
  O      -8.618395      0.288630      1.836926
  C      -8.100522     -2.593821      2.907209
  C      -7.246882     -3.694347      2.869394
  C      -6.870907     -4.187173      1.539815
  O      -7.509459     -4.013451      0.507665
  C      -2.113811     -6.048992      7.178332
  C      -0.847016     -6.520437      7.632573
  C      -0.405737     -6.290703      8.921522
  Cl      1.215662     -6.794433      9.274802
  C      -1.200143     -5.620366      9.902990
  C      -0.797346     -5.417080     11.296909
  O       0.098084     -6.030335     11.888323
  C      -1.475450     -4.326495     12.137184
  O      -2.118045     -3.380264     11.723918
  C      -2.475037     -5.219197      9.474279
  C      -2.940546     -5.404232      8.170876
  C      -4.330316     -5.200764      7.898527
  O      -4.862219     -5.266945      6.767744
  H      -3.668088     -2.532522      0.670565
  H      -7.258866      2.775441      2.670776
  H      -5.245486      0.385688      4.331893
  H      -4.729895     -1.056056      5.967244
  H      -6.510064     -3.788495      6.203167
  H     -10.554588      0.320944      2.497872
  H      -8.514070     -2.263168      1.953436
  H      -5.886994     -4.707341      1.495472
  H      -0.164021     -7.007722      6.940104
  H      -1.222954     -4.454279     13.218473
  H      -3.155207     -4.768813     10.196420
  H      -4.994741     -5.037763      8.768485
  N      -1.628281     -3.742468      5.244375
  H      -0.801638     -4.280894      4.971461
  H      -1.514796     -3.505535      6.235124
  H      -1.602752     -2.865651      4.718278
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.467978530171
  N      -3.395302     -3.659242      3.113908
  C      -2.867452     -4.406795      1.971874
  C      -2.388297     -5.772774      2.412412
  N      -3.387690     -6.379377      3.332348
  C      -4.639984     -6.728375      2.581953
  C      -5.854516     -6.380973      3.420382
  N      -5.653771     -5.123160      4.133359
  Mo     -3.752282     -4.751214      4.876562
  N      -2.557402     -6.214778      5.915150
  C      -1.863883     -7.178181      5.070810
  C      -2.830690     -7.591514      3.985220
  H      -1.570512     -8.071331      5.645631
  H      -0.932997     -6.760587      4.640380
  H      -3.671351     -8.131772      4.441935
  H      -2.355532     -8.248907      3.236589
  H      -6.758083     -6.368176      2.790475
  H      -6.018224     -7.171162      4.178446
  H      -4.646351     -6.155786      1.647490
  H      -4.621443     -7.795803      2.312482
  H      -2.026197     -3.866006      1.503550
  H      -3.634665     -4.511609      1.183206
  H      -1.436829     -5.691390      2.952633
  H      -2.227200     -6.425929      1.536027
  C      -3.882522     -2.417392      2.840247
  C      -3.948836     -1.925051      1.504698
  C      -4.483550     -0.691992      1.188034
  Cl     -4.566916     -0.290437     -0.496885
  C      -4.994855      0.187732      2.189091
  C      -5.611409      1.488264      1.916738
  O      -5.560684      2.116173      0.857933
  C      -6.393486      2.253859      2.990124
  O      -5.998849      2.489718      4.117792
  C      -4.909878     -0.272241      3.503636
  C      -4.376577     -1.521020      3.868837
  C      -4.425949     -1.836033      5.250014
  O      -4.178522     -2.987626      5.753682
  C      -6.592915     -4.118996      4.082936
  C      -6.939783     -3.444419      5.282144
  C      -7.804951     -2.370278      5.299715
  Cl     -8.121105     -1.640102      6.844388
  C      -8.403031     -1.870938      4.105883
  C      -9.286005     -0.713565      4.018891
  O      -9.845230     -0.114210      4.942977
  C      -9.529378     -0.021018      2.673663
  O      -8.637242      0.336539      1.925736
  C      -8.099111     -2.568740      2.928258
  C      -7.232375     -3.659318      2.877512
  C      -6.830694     -4.116499      1.542771
  O      -7.451733     -3.921308      0.503218
  C      -2.124506     -6.060822      7.179321
  C      -0.863885     -6.547152      7.633910
  C      -0.415002     -6.312453      8.919798
  Cl      1.199804     -6.836414      9.271833
  C      -1.197515     -5.622754      9.897997
  C      -0.785879     -5.413369     11.289125
  O       0.106774     -6.030819     11.880597
  C      -1.441304     -4.301703     12.119851
  O      -2.069168     -3.348604     11.698460
  C      -2.469571     -5.210718      9.470517
  C      -2.941486     -5.400988      8.170191
  C      -4.330952     -5.188514      7.900385
  O      -4.865074     -5.258240      6.770083
  H      -3.609360     -2.537333      0.674073
  H      -7.313332      2.722876      2.567360
  H      -5.278490      0.371781      4.301790
  H      -4.755884     -1.058207      5.952309
  H      -6.513723     -3.805539      6.213867
  H     -10.586512      0.315613      2.545958
  H      -8.508989     -2.222617      1.977953
  H      -5.840713     -4.625152      1.507357
  H      -0.190622     -7.052560      6.944537
  H      -1.178762     -4.417094     13.200271
  H      -3.143281     -4.748423     10.191265
  H      -4.991318     -5.017980      8.771889
  N      -1.626282     -3.754022      5.265848
  H      -0.797541     -4.296018      5.010074
  H      -1.526854     -3.509176      6.256076
  H      -1.590038     -2.881124      4.733490
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.468013491235
  N      -3.385074     -3.655046      3.117055
  C      -2.849018     -4.398611      1.976752
  C      -2.376253     -5.767730      2.417761
  N      -3.382741     -6.372304      3.330963
  C      -4.631585     -6.716882      2.575843
  C      -5.847376     -6.380896      3.417455
  N      -5.651575     -5.123866      4.132468
  Mo     -3.750058     -4.749237      4.878350
  N      -2.563036     -6.215997      5.912860
  C      -1.871701     -7.186002      5.073605
  C      -2.835508     -7.589803      3.983451
  H      -1.587171     -8.081296      5.649027
  H      -0.937118     -6.772156      4.647327
  H      -3.680347     -8.127143      4.435447
  H      -2.359335     -8.247291      3.235460
  H      -6.749668     -6.370275      2.785851
  H      -6.006759     -7.175625      4.171447
  H      -4.639641     -6.137013      1.645683
  H      -4.613085     -7.782049      2.296274
  H      -2.006312     -3.856030      1.514152
  H      -3.610909     -4.505578      1.182926
  H      -1.429245     -5.685818      2.965750
  H      -2.209298     -6.421972      1.543785
  C      -3.864283     -2.409643      2.845496
  C      -3.910285     -1.912302      1.509987
  C      -4.445420     -0.681980      1.186344
  Cl     -4.496900     -0.279289     -0.499726
  C      -4.980003      0.191127      2.182320
  C      -5.613821      1.482813      1.901659
  O      -5.594872      2.087851      0.828776
  C      -6.384152      2.257371      2.979164
  O      -5.989887      2.481924      4.109344
  C      -4.906965     -0.269228      3.497624
  C      -4.370486     -1.514971      3.869153
  C      -4.432660     -1.833900      5.250718
  O      -4.186259     -2.989103      5.750008
  C      -6.600637     -4.126885      4.079802
  C      -6.939629     -3.448705      5.278322
  C      -7.803343     -2.373531      5.300919
  Cl     -8.096813     -1.632500      6.844934
  C      -8.413492     -1.878000      4.112952
  C      -9.297708     -0.718131      4.034452
  O      -9.855298     -0.126093      4.963370
  C      -9.536806     -0.018025      2.691434
  O      -8.640139      0.317391      1.939874
  C      -8.125479     -2.582410      2.935280
  C      -7.257529     -3.673984      2.878375
  C      -6.884594     -4.140335      1.537955
  O      -7.519331     -3.934394      0.508130
  C      -2.127624     -6.058967      7.176471
  C      -0.869580     -6.551087      7.630458
  C      -0.416910     -6.315456      8.915538
  Cl      1.194419     -6.849442      9.265447
  C      -1.195128     -5.619265      9.892809
  C      -0.779796     -5.408994     11.283142
  O       0.105877     -6.033876     11.877476
  C      -1.438837     -4.300807     12.115553
  O      -2.068048     -3.347784     11.695052
  C      -2.466510     -5.203460      9.466564
  C      -2.941060     -5.394855      8.167504
  C      -4.330961     -5.182236      7.898861
  O      -4.864805     -5.253270      6.767782
  H      -3.555889     -2.521418      0.683697
  H      -7.299545      2.736404      2.557609
  H      -5.294184      0.367764      4.292138
  H      -4.773537     -1.059773      5.951411
  H      -6.504549     -3.805044      6.207626
  H     -10.584755      0.347710      2.570036
  H      -8.549790     -2.242530      1.989023
  H      -5.906780     -4.669524      1.487959
  H      -0.201626     -7.066489      6.943158
  H      -1.176951     -4.417748     13.196076
  H      -3.139114     -4.739497     10.187409
  H      -4.990291     -5.014244      8.771406
  N      -1.628525     -3.749838      5.277589
  H      -0.795727     -4.284651      5.023902
  H      -1.531086     -3.503061      6.267406
  H      -1.594789     -2.876275      4.745585
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.468201955300
  N      -3.371201     -3.659808      3.113483
  C      -2.813389     -4.404240      1.985283
  C      -2.356016     -5.775351      2.435815
  N      -3.381445     -6.372167      3.331192
  C      -4.624378     -6.693270      2.555280
  C      -5.847969     -6.360040      3.387197
  N      -5.652647     -5.114817      4.125512
  Mo     -3.751327     -4.751269      4.876222
  N      -2.576716     -6.226435      5.914294
  C      -1.897667     -7.211394      5.081980
  C      -2.860514     -7.598642      3.985339
  H      -1.636362     -8.109627      5.663677
  H      -0.951557     -6.817885      4.662868
  H      -3.719183     -8.120337      4.429787
  H      -2.392144     -8.263497      3.239021
  H      -6.742260     -6.332198      2.744841
  H      -6.023962     -7.165270      4.126266
  H      -4.616306     -6.095998      1.636553
  H      -4.609526     -7.753537      2.257258
  H      -1.957648     -3.864900      1.542997
  H      -3.555805     -4.508311      1.172936
  H      -1.417348     -5.702928      2.998797
  H      -2.181364     -6.429499      1.562847
  C      -3.852391     -2.417664      2.834691
  C      -3.886644     -1.919760      1.498849
  C      -4.428808     -0.693644      1.170200
  Cl     -4.465527     -0.291880     -0.516902
  C      -4.975907      0.177326      2.160938
  C      -5.607823      1.468677      1.874422
  O      -5.560045      2.081073      0.806503
  C      -6.391913      2.241420      2.943732
  O      -6.028049      2.442236      4.087944
  C      -4.910573     -0.282201      3.476958
  C      -4.372831     -1.525531      3.853857
  C      -4.437861     -1.837488      5.235588
  O      -4.188119     -2.986913      5.742914
  C      -6.604056     -4.120020      4.087406
  C      -6.957208     -3.466246      5.295077
  C      -7.835119     -2.402588      5.328108
  Cl     -8.152038     -1.691013      6.881603
  C      -8.440547     -1.894510      4.143376
  C      -9.350073     -0.754616      4.077219
  O      -9.949764     -0.207829      5.007355
  C      -9.570123     -0.016795      2.751711
  O      -8.660439      0.385690      2.049325
  C      -8.126145     -2.568012      2.954465
  C      -7.246218     -3.648075      2.887537
  C      -6.838841     -4.080289      1.545761
  O      -7.456101     -3.865659      0.508087
  C      -2.136869     -6.067067      7.176003
  C      -0.884232     -6.572196      7.631453
  C      -0.424925     -6.329470      8.912510
  Cl      1.180611     -6.881535      9.263436
  C      -1.189806     -5.612565      9.884805
  C      -0.765735     -5.387445     11.269319
  O       0.111681     -6.017366     11.870837
  C      -1.414079     -4.265537     12.090458
  O      -2.043355     -3.316638     11.661554
  C      -2.458243     -5.187045      9.459376
  C      -2.939560     -5.385515      8.164056
  C      -4.328654     -5.166644      7.898994
  O      -4.866808     -5.243600      6.771277
  H      -3.517009     -2.525147      0.676668
  H      -7.275984      2.755338      2.498389
  H      -5.303967      0.356640      4.267018
  H      -4.783551     -1.061554      5.931918
  H      -6.524657     -3.833321      6.221400
  H     -10.628676      0.302345      2.597253
  H      -8.540267     -2.211996      2.009917
  H      -5.849662     -4.590466      1.505822
  H      -0.225562     -7.103431      6.947813
  H      -1.153112     -4.373146     13.172021
  H      -3.122591     -4.709538     10.178873
  H      -4.984506     -4.986700      8.771847
  N      -1.627339     -3.756720      5.287542
  H      -0.791716     -4.295093      5.048054
  H      -1.540706     -3.502799      6.276621
  H      -1.586530     -2.887313      4.749641
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.468249185242
  N      -3.368716     -3.657864      3.116631
  C      -2.809730     -4.401181      1.988787
  C      -2.355354     -5.772789      2.439337
  N      -3.382958     -6.369412      3.332231
  C      -4.626134     -6.686403      2.554320
  C      -5.849738     -6.356923      3.386870
  N      -5.656405     -5.112639      4.127648
  Mo     -3.753665     -4.750122      4.879454
  N      -2.582154     -6.230515      5.915633
  C      -1.903981     -7.215325      5.082645
  C      -2.865852     -7.598246      3.983369
  H      -1.647421     -8.115039      5.664197
  H      -0.955480     -6.824537      4.666903
  H      -3.727224     -8.118664      4.424340
  H      -2.398729     -8.261918      3.235291
  H      -6.743979     -6.328553      2.744521
  H      -6.024107     -7.163829      4.124412
  H      -4.619041     -6.083693      1.639381
  H      -4.610013     -7.744928      2.250217
  H      -1.950697     -3.863572      1.550648
  H      -3.549540     -4.501437      1.173707
  H      -1.417662     -5.702702      3.004192
  H      -2.180525     -6.426161      1.565490
  C      -3.847668     -2.416008      2.836618
  C      -3.872393     -1.915007      1.501957
  C      -4.410647     -0.687723      1.171638
  Cl     -4.424023     -0.281027     -0.515080
  C      -4.963546      0.182270      2.160443
  C      -5.593827      1.474099      1.872939
  O      -5.552204      2.081351      0.801778
  C      -6.375387      2.251452      2.941757
  O      -6.015155      2.451596      4.086724
  C      -4.906574     -0.280870      3.476005
  C      -4.373610     -1.525940      3.854233
  C      -4.444062     -1.837410      5.235234
  O      -4.193110     -2.984852      5.744958
  C      -6.608637     -4.119695      4.085098
  C      -6.962442     -3.463671      5.291721
  C      -7.846374     -2.405341      5.323902
  Cl     -8.168316     -1.695496      6.877660
  C      -8.455802     -1.903337      4.138868
  C      -9.377761     -0.773511      4.074572
  O      -9.986713     -0.240441      5.006528
  C      -9.599518     -0.028775      2.753339
  O      -8.692920      0.385569      2.054321
  C      -8.133436     -2.574060      2.950230
  C      -7.248567     -3.650428      2.884337
  C      -6.834976     -4.080945      1.543578
  O      -7.450941     -3.869601      0.504985
  C      -2.142009     -6.073239      7.177609
  C      -0.891042     -6.582723      7.633585
  C      -0.431211     -6.341195      8.914418
  Cl      1.172534     -6.898478      9.266288
  C      -1.192743     -5.621073      9.886626
  C      -0.766672     -5.397665     11.270607
  O       0.124075     -6.017837     11.862833
  C      -1.385118     -4.252171     12.082125
  O      -2.002098     -3.298147     11.647188
  C      -2.459540     -5.191016      9.461049
  C      -2.941636     -5.388117      8.165729
  C      -4.329999     -5.166442      7.901676
  O      -4.869678     -5.242444      6.775272
  H      -3.493133     -2.517638      0.681846
  H      -7.252794      2.772623      2.491586
  H      -5.301456      0.358140      4.265241
  H      -4.792144     -1.061402      5.930449
  H      -6.527679     -3.827111      6.218457
  H     -10.661200      0.278802      2.596494
  H      -8.547263     -2.220501      2.004640
  H      -5.841403     -4.584001      1.503719
  H      -0.233650     -7.115367      6.950057
  H      -1.107216     -4.345185     13.160784
  H      -3.121857     -4.710705     10.180255
  H      -4.984941     -4.983277      8.774728
  N      -1.627665     -3.756294      5.296505
  H      -0.790981     -4.297571      5.063980
  H      -1.545565     -3.496894      6.284757
  H      -1.583909     -2.890080      4.753974
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.468306676627
  N      -3.359613     -3.657348      3.114740
  C      -2.796162     -4.400791      1.989063
  C      -2.348779     -5.774343      2.441160
  N      -3.381660     -6.366226      3.331410
  C      -4.623939     -6.679022      2.551049
  C      -5.847988     -6.351242      3.383040
  N      -5.654490     -5.108500      4.126391
  Mo     -3.751250     -4.747207      4.878830
  N      -2.585027     -6.231690      5.915289
  C      -1.909818     -7.219945      5.083854
  C      -2.871238     -7.598117      3.982580
  H      -1.658855     -8.120993      5.665826
  H      -0.958752     -6.833443      4.670007
  H      -3.735494     -8.115584      4.421374
  H      -2.405191     -8.262793      3.234751
  H      -6.740949     -6.321236      2.739090
  H      -6.023375     -7.159484      4.118755
  H      -4.615925     -6.073366      1.638028
  H      -4.608932     -7.736448      2.242935
  H      -1.932842     -3.865768      1.556237
  H      -3.531845     -4.497553      1.169829
  H      -1.413014     -5.706638      3.009611
  H      -2.173046     -6.429468      1.568863
  C      -3.834900     -2.414233      2.832426
  C      -3.848156     -1.911583      1.498024
  C      -4.386451     -0.685603      1.162861
  Cl     -4.380319     -0.277490     -0.523643
  C      -4.953761      0.181046      2.146675
  C      -5.594395      1.466262      1.852933
  O      -5.559637      2.067071      0.777873
  C      -6.381429      2.243938      2.918287
  O      -6.027823      2.447539      4.064575
  C      -4.904101     -0.281509      3.462598
  C      -4.369180     -1.524312      3.845516
  C      -4.447134     -1.834471      5.226359
  O      -4.194387     -2.980626      5.738242
  C      -6.609169     -4.117353      4.087326
  C      -6.962724     -3.466996      5.297039
  C      -7.851576     -2.412932      5.335951
  Cl     -8.171091     -1.710201      6.893528
  C      -8.465666     -1.908710      4.154369
  C      -9.393632     -0.782982      4.097537
  O     -10.006852     -0.261941      5.033246
  C      -9.613315     -0.028166      2.781567
  O      -8.705714      0.388014      2.085104
  C      -8.142283     -2.572455      2.962420
  C      -7.253134     -3.645139      2.889769
  C      -6.842580     -4.067759      1.545369
  O      -7.462506     -3.851658      0.510050
  C      -2.143922     -6.074007      7.177017
  C      -0.894842     -6.587737      7.633478
  C      -0.433041     -6.345602      8.913555
  Cl      1.168810     -6.908343      9.264845
  C      -1.191115     -5.620265      9.884861
  C      -0.763517     -5.395383     11.268236
  O       0.116862     -6.025156     11.865787
  C      -1.387246     -4.254461     12.082227
  O      -2.005340     -3.300273     11.649132
  C      -2.456571     -5.186616      9.459318
  C      -2.940163     -5.384061      8.164554
  C      -4.328038     -5.158646      7.901182
  O      -4.868726     -5.235263      6.775296
  H      -3.457909     -2.512067      0.681469
  H      -7.259740      2.759495      2.463085
  H      -5.308368      0.355336      4.248872
  H      -4.801869     -1.058725      5.918489
  H      -6.524235     -3.832065      6.221392
  H     -10.674585      0.281093      2.624937
  H      -8.559478     -2.216597      2.018972
  H      -5.848987     -4.569726      1.498990
  H      -0.239655     -7.124076      6.950646
  H      -1.116089     -4.353376     13.162119
  H      -3.116750     -4.702072     10.177732
  H      -4.981614     -4.972319      8.774664
  N      -1.625708     -3.756100      5.301877
  H      -0.789232     -4.301993      5.079039
  H      -1.548464     -3.488138      6.288326
  H      -1.576072     -2.894663      4.752233
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.468345584924
  N      -3.356319     -3.657473      3.113113
  C      -2.791585     -4.401697      1.988111
  C      -2.346892     -5.775621      2.442116
  N      -3.381068     -6.364018      3.332757
  C      -4.622628     -6.675316      2.551262
  C      -5.847288     -6.350174      3.383572
  N      -5.656239     -5.107043      4.127714
  Mo     -3.751946     -4.744763      4.879466
  N      -2.586184     -6.230716      5.914968
  C      -1.911553     -7.220766      5.084887
  C      -2.872453     -7.597575      3.983321
  H      -1.663331     -8.121914      5.667978
  H      -0.959312     -6.836306      4.671786
  H      -3.737008     -8.114841      4.421666
  H      -2.406739     -8.261747      3.234926
  H      -6.740018     -6.321878      2.739232
  H      -6.020634     -7.158492      4.119589
  H      -4.615422     -6.066654      1.640064
  H      -4.606784     -7.731651      2.239394
  H      -1.925369     -3.869418      1.557647
  H      -3.526262     -4.495260      1.167676
  H      -1.411668     -5.707667      3.011554
  H      -2.171368     -6.432879      1.571550
  C      -3.828440     -2.412987      2.828747
  C      -3.833237     -1.907883      1.495036
  C      -4.372502     -0.682892      1.156929
  Cl     -4.350240     -0.271573     -0.528669
  C      -4.951068      0.180228      2.137436
  C      -5.605106      1.457453      1.840696
  O      -5.594971      2.046500      0.758520
  C      -6.373405      2.244649      2.913664
  O      -6.003844      2.454379      4.053580
  C      -4.904657     -0.281972      3.453317
  C      -4.368492     -1.523286      3.838993
  C      -4.451882     -1.832753      5.219490
  O      -4.196929     -2.977897      5.732899
  C      -6.613081     -4.118000      4.089551
  C      -6.969997     -3.471603      5.300643
  C      -7.863632     -2.421465      5.341922
  Cl     -8.184154     -1.722920      6.901220
  C      -8.475979     -1.914881      4.160078
  C      -9.404893     -0.789435      4.104200
  O     -10.031838     -0.282710      5.038472
  C      -9.607606     -0.023301      2.791868
  O      -8.691324      0.390459      2.105399
  C      -8.148691     -2.574341      2.967493
  C      -7.257135     -3.644934      2.893012
  C      -6.845218     -4.062979      1.547545
  O      -7.464519     -3.842404      0.512637
  C      -2.144043     -6.072675      7.176341
  C      -0.895235     -6.587839      7.631935
  C      -0.431934     -6.346493      8.911668
  Cl      1.169349     -6.911488      9.261599
  C      -1.188489     -5.620328      9.883738
  C      -0.759958     -5.396288     11.267074
  O       0.116382     -6.030559     11.865725
  C      -1.385779     -4.257841     12.082864
  O      -2.007389     -3.305114     11.651407
  C      -2.453409     -5.184759      9.459037
  C      -2.938314     -5.381633      8.164583
  C      -4.326133     -5.154645      7.902224
  O      -4.867824     -5.231559      6.776672
  H      -3.432943     -2.505229      0.681061
  H      -7.256382      2.759712      2.466609
  H      -5.316114      0.352417      4.237991
  H      -4.812472     -1.057810      5.909449
  H      -6.530943     -3.837501      6.224480
  H     -10.663988      0.302224      2.634200
  H      -8.564786     -2.216872      2.024013
  H      -5.852307     -4.565855      1.498997
  H      -0.240819     -7.124530      6.948492
  H      -1.115766     -4.358796     13.162888
  H      -3.112433     -4.698602     10.177582
  H      -4.978828     -4.967494      8.776240
  N      -1.629702     -3.753500      5.305624
  H      -0.794329     -4.303746      5.090560
  H      -1.554821     -3.477267      6.289985
  H      -1.575386     -2.896776      4.748975
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.468374243993
  N      -3.351071     -3.655993      3.113196
  C      -2.781456     -4.400377      1.990220
  C      -2.342778     -5.775671      2.445027
  N      -3.381752     -6.360076      3.332840
  C      -4.622215     -6.666919      2.548164
  C      -5.847149     -6.345423      3.380737
  N      -5.657246     -5.104083      4.128566
  Mo     -3.752395     -4.741705      4.880841
  N      -2.589231     -6.231525      5.915512
  C      -1.917434     -7.223673      5.085536
  C      -2.878632     -7.596679      3.982724
  H      -1.673264     -8.125863      5.668794
  H      -0.963288     -6.842725      4.673541
  H      -3.745401     -8.111626      4.419381
  H      -2.414380     -8.261273      3.233846
  H      -6.739849     -6.316100      2.736500
  H      -6.019568     -7.155484      4.115111
  H      -4.614179     -6.052930      1.640475
  H      -4.605908     -7.721455      2.230254
  H      -1.910524     -3.870548      1.566058
  H      -3.512237     -4.488887      1.165867
  H      -1.409311     -5.710241      3.017664
  H      -2.166719     -6.433993      1.575439
  C      -3.820061     -2.410996      2.825107
  C      -3.812226     -1.904688      1.492024
  C      -4.350391     -0.680496      1.148878
  Cl     -4.304808     -0.266155     -0.535584
  C      -4.941082      0.181178      2.123599
  C      -5.601242      1.453599      1.821167
  O      -5.606047      2.032317      0.733314
  C      -6.358864      2.250817      2.895014
  O      -5.977772      2.473184      4.028618
  C      -4.904082     -0.280844      3.439993
  C      -4.368972     -1.521091      3.830448
  C      -4.461647     -1.829928      5.210223
  O      -4.204242     -2.973628      5.726011
  C      -6.616549     -4.117165      4.092726
  C      -6.976489     -3.475783      5.305735
  C      -7.877016     -2.431579      5.350252
  Cl     -8.202701     -1.740948      6.911943
  C      -8.492066     -1.925114      4.169559
  C      -9.429963     -0.806502      4.118120
  O     -10.066767     -0.315746      5.054100
  C      -9.625229     -0.027138      2.812432
  O      -8.706433      0.386963      2.129767
  C      -8.158221     -2.576832      2.974938
  C      -7.260604     -3.642364      2.897424
  C      -6.844399     -4.053374      1.551131
  O      -7.462783     -3.830655      0.515977
  C      -2.145618     -6.074229      7.176477
  C      -0.897590     -6.592416      7.631084
  C      -0.432146     -6.351904      8.910145
  Cl      1.168185     -6.920737      9.258363
  C      -1.185600     -5.623348      9.883035
  C      -0.755256     -5.400403     11.266030
  O       0.118244     -6.038867     11.864471
  C      -1.376849     -4.260094     12.082324
  O      -1.997619     -3.306310     11.651770
  C      -2.449537     -5.184214      9.459339
  C      -2.936577     -5.380409      8.165483
  C      -4.323966     -5.148873      7.904900
  O      -4.867495     -5.225469      6.780173
  H      -3.399736     -2.499177      0.682015
  H      -7.247160      2.759668      2.451203
  H      -5.322789      0.352638      4.221448
  H      -4.830831     -1.056376      5.897206
  H      -6.535502     -3.842128      6.228450
  H     -10.680586      0.301846      2.654266
  H      -8.574917     -2.218204      2.032066
  H      -5.850018     -4.553074      1.501700
  H      -0.244776     -7.130309      6.946986
  H      -1.104649     -4.361064     13.161822
  H      -3.106291     -4.695238     10.178109
  H      -4.974813     -4.958440      8.779641
  N      -1.632565     -3.751912      5.314903
  H      -0.798376     -4.309354      5.113685
  H      -1.564571     -3.464232      6.296515
  H      -1.569660     -2.902419      4.748219
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.468407070924
  N      -3.348186     -3.653738      3.113707
  C      -2.773365     -4.398067      1.992577
  C      -2.339384     -5.774262      2.447915
  N      -3.382223     -6.355711      3.332978
  C      -4.621334     -6.658974      2.544788
  C      -5.846944     -6.342082      3.377666
  N      -5.659058     -5.102575      4.129506
  Mo     -3.754173     -4.738503      4.882245
  N      -2.590978     -6.230619      5.916407
  C      -1.921996     -7.224509      5.086260
  C      -2.883571     -7.594603      3.982841
  H      -1.680426     -8.127322      5.669654
  H      -0.966550     -6.846540      4.674496
  H      -3.752088     -8.107462      4.418363
  H      -2.420564     -8.259743      3.233718
  H      -6.740100     -6.312286      2.734120
  H      -6.017913     -7.154186      4.110242
  H      -4.612050     -6.039474      1.640859
  H      -4.603714     -7.711696      2.220949
  H      -1.898524     -3.869617      1.574720
  H      -3.500442     -4.482079      1.164703
  H      -1.407429     -5.710831      3.023117
  H      -2.162802     -6.433251      1.579024
  C      -3.814494     -2.408760      2.820909
  C      -3.794615     -1.902078      1.488272
  C      -4.332507     -0.679027      1.140288
  Cl     -4.266024     -0.260895     -0.542465
  C      -4.933999      0.181807      2.109059
  C      -5.600429      1.449301      1.801398
  O      -5.629591      2.013576      0.706340
  C      -6.333458      2.262918      2.880226
  O      -5.922566      2.506653      3.998903
  C      -4.905718     -0.279061      3.426263
  C      -4.371960     -1.518293      3.821374
  C      -4.473337     -1.826714      5.200303
  O      -4.213809     -2.969187      5.718095
  C      -6.621761     -4.118628      4.096952
  C      -6.985890     -3.482272      5.311289
  C      -7.893102     -2.443742      5.357161
  Cl     -8.224717     -1.758643      6.919799
  C      -8.509335     -1.937615      4.176745
  C      -9.454346     -0.824244      4.127756
  O     -10.103913     -0.349858      5.063298
  C      -9.637332     -0.030328      2.828822
  O      -8.713644      0.379479      2.150449
  C      -8.168951     -2.582570      2.980679
  C      -7.265262     -3.643025      2.901995
  C      -6.842351     -4.047820      1.556091
  O      -7.457998     -3.824710      0.519186
  C      -2.146148     -6.074609      7.176952
  C      -0.898569     -6.595312      7.630172
  C      -0.431656     -6.356948      8.908985
  Cl      1.168057     -6.928700      9.255523
  C      -1.182893     -5.627901      9.883372
  C      -0.751504     -5.408578     11.266683
  O       0.120850     -6.050732     11.862986
  C      -1.365363     -4.264677     12.083585
  O      -1.984190     -3.308931     11.654345
  C      -2.445914     -5.185258      9.460737
  C      -2.934666     -5.379620      8.167133
  C      -4.321581     -5.143487      7.908489
  O      -4.867055     -5.219326      6.784516
  H      -3.370968     -2.493715      0.681960
  H      -7.233966      2.761998      2.450039
  H      -5.331261      0.353645      4.204448
  H      -4.850950     -1.054989      5.884720
  H      -6.543218     -3.848203      6.233355
  H     -10.689451      0.309861      2.672215
  H      -8.585332     -2.223148      2.038041
  H      -5.845578     -4.542701      1.508736
  H      -0.247108     -7.133548      6.945027
  H      -1.088817     -4.365061     13.162031
  H      -3.100991     -4.695275     10.180315
  H      -4.970523     -4.950039      8.783958
  N      -1.639137     -3.747513      5.324399
  H      -0.806896     -4.312892      5.138729
  H      -1.579261     -3.447500      6.302749
  H      -1.566696     -2.906231      4.746796
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.468431148664
  N      -3.347506     -3.651348      3.114127
  C      -2.766705     -4.395337      1.995276
  C      -2.336100     -5.772060      2.451221
  N      -3.382248     -6.352058      3.332775
  C      -4.619900     -6.652568      2.541006
  C      -5.846608     -6.340762      3.373860
  N      -5.661095     -5.103183      4.129716
  Mo     -3.756751     -4.736277      4.883009
  N      -2.592169     -6.229369      5.917398
  C      -1.926108     -7.225082      5.087197
  C      -2.887949     -7.592344      3.983367
  H      -1.686658     -8.128399      5.670653
  H      -0.969530     -6.849912      4.675447
  H      -3.758465     -8.102585      4.417924
  H      -2.426191     -8.258705      3.234544
  H      -6.739994     -6.310584      2.730656
  H      -6.016632     -7.155471      4.103860
  H      -4.609096     -6.028224      1.640515
  H      -4.600632     -7.703731      2.212140
  H      -1.889229     -3.866692      1.583378
  H      -3.489521     -4.477188      1.163618
  H      -1.405707     -5.710279      3.029007
  H      -2.158241     -6.431004      1.582538
  C      -3.811724     -2.406783      2.816844
  C      -3.780976     -1.899942      1.484456
  C      -4.318656     -0.677924      1.132574
  Cl     -4.234286     -0.255143     -0.548099
  C      -4.929242      0.182127      2.096057
  C      -5.600121      1.446053      1.784479
  O      -5.654681      1.996148      0.683278
  C      -6.303879      2.276885      2.869245
  O      -5.854434      2.545488      3.967250
  C      -4.909320     -0.277585      3.413962
  C      -4.377158     -1.516108      3.812986
  C      -4.485396     -1.824341      5.191087
  O      -4.224377     -2.965813      5.710199
  C      -6.627751     -4.122673      4.100902
  C      -6.995765     -3.491184      5.316231
  C      -7.907929     -2.456829      5.362705
  Cl     -8.244706     -1.775306      6.925654
  C      -8.524702     -1.950642      4.182807
  C      -9.474762     -0.840847      4.135544
  O     -10.136475     -0.380477      5.069472
  C      -9.644056     -0.032389      2.843198
  O      -8.714500      0.371646      2.169692
  C      -8.179267     -2.589817      2.985189
  C      -7.270569     -3.646011      2.905794
  C      -6.840916     -4.044687      1.560317
  O      -7.454051     -3.822376      0.521690
  C      -2.146173     -6.074554      7.177477
  C      -0.899013     -6.597629      7.629409
  C      -0.430839     -6.361044      8.907959
  Cl      1.168449     -6.935071      9.252996
  C      -1.180114     -5.631523      9.883552
  C      -0.747858     -5.415265     11.267019
  O       0.123546     -6.060456     11.861573
  C      -1.355177     -4.268221     12.084026
  O      -1.973510     -3.311717     11.655676
  C      -2.442282     -5.185672      9.461946
  C      -2.932588     -5.378320      8.168571
  C      -4.319040     -5.138347      7.911998
  O      -4.866529     -5.213419      6.788888
  H      -3.348293     -2.489072      0.681191
  H      -7.220514      2.763780      2.459685
  H      -5.341557      0.353930      4.189253
  H      -4.869270     -1.054276      5.873861
  H      -6.551821     -3.856799      6.237816
  H     -10.692159      0.320642      2.688077
  H      -8.595326     -2.229296      2.042976
  H      -5.841016     -4.533381      1.515729
  H      -0.249182     -7.136713      6.943436
  H      -1.074244     -4.367216     13.161445
  H      -3.095764     -4.695039     10.182506
  H      -4.966060     -4.942084      8.788214
  N      -1.647368     -3.741476      5.332874
  H      -0.816435     -4.312774      5.160732
  H      -1.595740     -3.431728      6.308553
  H      -1.567091     -2.906829      4.746859
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.468444827791
  N      -3.346840     -3.649633      3.114432
  C      -2.760621     -4.392947      1.997810
  C      -2.332557     -5.770183      2.454459
  N      -3.381613     -6.349612      3.332221
  C      -4.617847     -6.647799      2.537235
  C      -5.846049     -6.339525      3.369128
  N      -5.662155     -5.103997      4.128743
  Mo     -3.758785     -4.735372      4.882923
  N      -2.593678     -6.228947      5.918235
  C      -1.930153     -7.226719      5.088490
  C      -2.891691     -7.590836      3.983757
  H      -1.693387     -8.130746      5.671913
  H      -0.972191     -6.854282      4.677456
  H      -3.764463     -8.098294      4.417078
  H      -2.430880     -8.258765      3.235684
  H      -6.738476     -6.307978      2.724633
  H      -6.017276     -7.156920      4.095851
  H      -4.605246     -6.020444      1.638951
  H      -4.597714     -7.697994      2.205204
  H      -1.881662     -3.863372      1.590537
  H      -3.479232     -4.474770      1.162504
  H      -1.403731     -5.709880      3.034850
  H      -2.152851     -6.428611      1.585675
  C      -3.809560     -2.405383      2.814268
  C      -3.771042     -1.898280      1.481971
  C      -4.308780     -0.677118      1.127570
  Cl     -4.211878     -0.250231     -0.551339
  C      -4.926579      0.181534      2.087379
  C      -5.601255      1.442747      1.773101
  O      -5.672880      1.983212      0.668248
  C      -6.284754      2.284322      2.861760
  O      -5.806176      2.570360      3.942994
  C      -4.912502     -0.277182      3.405655
  C      -4.380889     -1.515024      3.807388
  C      -4.492885     -1.823062      5.185037
  O      -4.231388     -2.963889      5.704835
  C      -6.631901     -4.126062      4.103065
  C      -7.002178     -3.498462      5.319209
  C      -7.917087     -2.466392      5.366570
  Cl     -8.256025     -1.786672      6.929928
  C      -8.534451     -1.959636      4.187762
  C      -9.487684     -0.852070      4.142184
  O     -10.158068     -0.401378      5.074518
  C      -9.647889     -0.033435      2.854521
  O      -8.713966      0.369168      2.186431
  C      -8.186491     -2.594724      2.988532
  C      -7.274714     -3.648171      2.908056
  C      -6.841463     -4.042123      1.562236
  O      -7.454128     -3.820921      0.523224
  C      -2.146842     -6.074871      7.177978
  C      -0.900658     -6.600807      7.629461
  C      -0.431365     -6.364797      8.907624
  Cl      1.166916     -6.941977      9.252123
  C      -1.178491     -5.633251      9.883377
  C      -0.745057     -5.418183     11.266644
  O       0.124216     -6.066579     11.860912
  C      -1.346747     -4.267732     12.082817
  O      -1.963648     -3.310341     11.654386
  C      -2.439846     -5.184728      9.462368
  C      -2.931319     -5.376539      8.169230
  C      -4.317357     -5.133986      7.914013
  O      -4.866305     -5.208632      6.791613
  H      -3.332307     -2.485789      0.680858
  H      -7.214211      2.761435      2.470129
  H      -5.350705      0.352644      4.178928
  H      -4.879430     -1.053618      5.867029
  H      -6.557246     -3.864155      6.240308
  H     -10.693499      0.326736      2.699321
  H      -8.603060     -2.233037      2.047085
  H      -5.838847     -4.525441      1.518864
  H      -0.252789     -7.142062      6.943404
  H      -1.063525     -4.365624     13.159729
  H      -3.091830     -4.692902     10.183413
  H      -4.962961     -4.935595      8.790778
  N      -1.653454     -3.736792      5.338739
  H      -0.822628     -4.310285      5.174051
  H      -1.607923     -3.423049      6.313385
  H      -1.569074     -2.904805      4.749602
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.468454237212
  N      -3.347701     -3.648936      3.114492
  C      -2.758696     -4.391615      1.999155
  C      -2.331033     -5.768902      2.456211
  N      -3.381076     -6.348891      3.331782
  C      -4.616571     -6.646670      2.535481
  C      -5.845833     -6.340185      3.366533
  N      -5.663166     -5.105671      4.127957
  Mo     -3.760604     -4.735773      4.882570
  N      -2.594825     -6.229155      5.918746
  C      -1.932054     -7.227750      5.089300
  C      -2.892966     -7.590199      3.983780
  H      -1.696923     -8.132355      5.672489
  H      -0.973231     -6.856383      4.679342
  H      -3.766857     -8.096472      4.416314
  H      -2.432356     -8.258980      3.236285
  H      -6.737093     -6.308043      2.720409
  H      -6.018300     -7.159149      4.091136
  H      -4.603498     -6.018649      1.637713
  H      -4.595809     -7.696655      2.202732
  H      -1.879568     -3.861073      1.593638
  H      -3.475005     -4.474622      1.161882
  H      -1.403011     -5.709083      3.037951
  H      -2.149793     -6.426580      1.587064
  C      -3.809604     -2.404699      2.813586
  C      -3.767392     -1.897040      1.481375
  C      -4.304739     -0.676027      1.126273
  Cl     -4.200791     -0.245806     -0.551399
  C      -4.926262      0.181303      2.084636
  C      -5.603642      1.440935      1.769342
  O      -5.685978      1.975707      0.662565
  C      -6.274315      2.288323      2.860731
  O      -5.775623      2.585555      3.929876
  C      -4.914965     -0.277228      3.402844
  C      -4.383550     -1.514923      3.805526
  C      -4.496468     -1.823114      5.182960
  O      -4.235109     -2.963705      5.702790
  C      -6.634367     -4.128941      4.103215
  C      -7.005455     -3.503065      5.319696
  C      -7.920762     -2.471288      5.367534
  Cl     -8.259853     -1.791833      6.931257
  C      -8.537847     -1.963701      4.189468
  C      -9.491359     -0.856251      4.144490
  O     -10.165182     -0.408855      5.075825
  C      -9.646584     -0.033300      2.858572
  O      -8.710026      0.368551      2.193862
  C      -8.189264     -2.597304      2.989372
  C      -7.276939     -3.650154      2.908271
  C      -6.842836     -4.041894      1.561815
  O      -7.456368     -3.821617      0.523334
  C      -2.147452     -6.075337      7.178294
  C      -0.901847     -6.602917      7.629652
  C      -0.431725     -6.366566      8.907403
  Cl      1.165986     -6.945465      9.251619
  C      -1.177426     -5.633198      9.882912
  C      -0.742846     -5.417322     11.265677
  O       0.124671     -6.067353     11.860702
  C      -1.342869     -4.265308     12.080797
  O      -1.960296     -3.308568     11.651749
  C      -2.438413     -5.183513      9.462353
  C      -2.930691     -5.375466      8.169487
  C      -4.316556     -5.132192      7.914951
  O      -4.866297     -5.206495      6.793013
  H      -3.325881     -2.483854      0.681290
  H      -7.213228      2.758168      2.483336
  H      -5.356684      0.350888      4.175533
  H      -4.882750     -1.053555      5.865039
  H      -6.560467     -3.869134      6.240650
  H     -10.690915      0.330012      2.702231
  H      -8.605998     -2.234571      2.048406
  H      -5.838642     -4.522159      1.518175
  H      -0.255219     -7.145664      6.943652
  H      -1.058793     -4.361932     13.157603
  H      -3.089329     -4.690481     10.183548
  H      -4.961503     -4.933152      8.792080
  N      -1.657130     -3.734217      5.341578
  H      -0.825402     -4.306620      5.177379
  H      -1.614124     -3.422157      6.316885
  H      -1.572634     -2.900976      4.754267
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.468458965146
  N      -3.347309     -3.648932      3.114524
  C      -2.756248     -4.391072      2.000178
  C      -2.329272     -5.768569      2.457616
  N      -3.380671     -6.348555      3.331361
  C      -4.615407     -6.645487      2.533783
  C      -5.845546     -6.339571      3.363836
  N      -5.663290     -5.106120      4.127034
  Mo     -3.761447     -4.736365      4.882218
  N      -2.596500     -6.230007      5.919035
  C      -1.934096     -7.229391      5.090030
  C      -2.894308     -7.590350      3.983449
  H      -1.701010     -8.134602      5.673115
  H      -0.974306     -6.859012      4.681492
  H      -3.769102     -8.095858      4.415104
  H      -2.433717     -8.259607      3.236344
  H      -6.735433     -6.306161      2.715863
  H      -6.019775     -7.159619      4.086726
  H      -4.601773     -6.017090      1.636268
  H      -4.594652     -7.695306      2.200458
  H      -1.876704     -3.860247      1.595921
  H      -3.470825     -4.474706      1.161389
  H      -1.402120     -5.709215      3.040818
  H      -2.146610     -6.425786      1.588371
  C      -3.808903     -2.404563      2.813598
  C      -3.764777     -1.896387      1.481515
  C      -4.301983     -0.675496      1.125943
  Cl     -4.193784     -0.243824     -0.551153
  C      -4.926041      0.180785      2.083570
  C      -5.605436      1.439240      1.767280
  O      -5.690991      1.971654      0.659655
  C      -6.272784      2.288065      2.859151
  O      -5.767004      2.589362      3.923916
  C      -4.916112     -0.277795      3.401595
  C      -4.384333     -1.515229      3.804874
  C      -4.497744     -1.823452      5.182267
  O      -4.236501     -2.963907      5.702195
  C      -6.634817     -4.129532      4.102740
  C      -7.006276     -3.505116      5.319777
  C      -7.921687     -2.473430      5.368619
  Cl     -8.260686     -1.795432      6.933223
  C      -8.538543     -1.964664      4.191158
  C      -9.492633     -0.857730      4.147051
  O     -10.167539     -0.411982      5.078320
  C      -9.647516     -0.033696      2.861729
  O      -8.710206      0.372017      2.200409
  C      -8.189530     -2.596963      2.990374
  C      -7.277195     -3.649646      2.908270
  C      -6.843754     -4.040173      1.560998
  O      -7.458337     -3.819392      0.523385
  C      -2.148732     -6.076113      7.178480
  C      -0.903786     -6.605171      7.630019
  C      -0.432915     -6.368190      8.907382
  Cl      1.163899     -6.949393      9.251747
  C      -1.177230     -5.632692      9.882398
  C      -0.741419     -5.415478     11.264621
  O       0.124785     -6.066522     11.860410
  C      -1.339660     -4.261596     12.078468
  O      -1.956513     -3.304901     11.648476
  C      -2.437921     -5.182150      9.462045
  C      -2.930836     -5.374703      8.169492
  C      -4.316594     -5.130927      7.915081
  O      -4.866554     -5.205133      6.793318
  H      -3.321369     -2.482906      0.682258
  H      -7.215615      2.754558      2.487631
  H      -5.359948      0.349132      4.174087
  H      -4.883822     -1.053593      5.864178
  H      -6.561537     -3.872055      6.240515
  H     -10.692320      0.327350      2.703302
  H      -8.606448     -2.233200      2.049842
  H      -5.839361     -4.520063      1.516226
  H      -0.258167     -7.149510      6.944337
  H      -1.055256     -4.357124     13.155296
  H      -3.088009     -4.687747     10.183048
  H      -4.961319     -4.931619      8.792346
  N      -1.658089     -3.734154      5.343546
  H      -0.825206     -4.304365      5.177357
  H      -1.615872     -3.425710      6.320059
  H      -1.574653     -2.898376      4.759684
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.468459788614
  N      -3.348107     -3.649224      3.114439
  C      -2.757178     -4.391087      2.000067
  C      -2.329537     -5.768371      2.457501
  N      -3.380650     -6.348767      3.331293
  C      -4.615290     -6.646361      2.533894
  C      -5.845674     -6.340428      3.363717
  N      -5.663857     -5.106934      4.126974
  Mo     -3.762335     -4.736947      4.882121
  N      -2.597127     -6.230338      5.919112
  C      -1.933945     -7.229284      5.090075
  C      -2.893608     -7.590468      3.983103
  H      -1.701200     -8.134682      5.673034
  H      -0.973993     -6.858495      4.682368
  H      -3.768073     -8.096711      4.414569
  H      -2.432544     -8.259311      3.235935
  H      -6.735088     -6.307138      2.715078
  H      -6.020091     -7.160381      4.086616
  H      -4.602204     -6.018485      1.635976
  H      -4.594245     -7.696313      2.201036
  H      -1.877712     -3.860339      1.595432
  H      -3.471900     -4.474878      1.161379
  H      -1.402445     -5.708626      3.040775
  H      -2.146430     -6.425401      1.588205
  C      -3.809729     -2.404697      2.814115
  C      -3.765844     -1.896203      1.482144
  C      -4.302915     -0.675197      1.126784
  Cl     -4.193389     -0.242810     -0.550078
  C      -4.927049      0.180778      2.084673
  C      -5.608047      1.438392      1.768334
  O      -5.698415      1.968303      0.659892
  C      -6.269868      2.289724      2.861412
  O      -5.756862      2.594635      3.921747
  C      -4.916600     -0.277961      3.402548
  C      -4.384735     -1.515494      3.805637
  C      -4.497731     -1.823819      5.183038
  O      -4.236599     -2.964280      5.702933
  C      -6.635046     -4.130043      4.101898
  C      -7.006668     -3.505631      5.319011
  C      -7.921759     -2.473699      5.367938
  Cl     -8.260846     -1.796301      6.932886
  C      -8.537916     -1.964353      4.190301
  C      -9.491357     -0.856963      4.146043
  O     -10.165008     -0.410047      5.077662
  C      -9.646706     -0.033935      2.860248
  O      -8.709478      0.372284      2.199101
  C      -8.188617     -2.596736      2.989644
  C      -7.276799     -3.649833      2.907504
  C      -6.843533     -4.040257      1.560024
  O      -7.458473     -3.819141      0.522738
  C      -2.149263     -6.076406      7.178536
  C      -0.904247     -6.605409      7.630057
  C      -0.433158     -6.368162      8.907284
  Cl      1.163611     -6.949527      9.251566
  C      -1.177203     -5.632208      9.882203
  C      -0.740812     -5.413942     11.264118
  O       0.124952     -6.065060     11.860407
  C      -1.339239     -4.259701     12.077384
  O      -1.956749     -3.303644     11.646919
  C      -2.437999     -5.181905      9.462040
  C      -2.931148     -5.374923      8.169643
  C      -4.316940     -5.131391      7.915129
  O      -4.866791     -5.205337      6.793325
  H      -3.322025     -2.482750      0.683113
  H      -7.215840      2.754187      2.495508
  H      -5.360403      0.348439      4.175498
  H      -4.883160     -1.053660      5.865013
  H      -6.562414     -3.872900      6.239859
  H     -10.691820      0.325829      2.700771
  H      -8.604954     -2.232470      2.049014
  H      -5.839179     -4.520238      1.514611
  H      -0.258623     -7.149727      6.944363
  H      -1.054595     -4.354450     13.154224
  H      -3.087926     -4.687107     10.182937
  H      -4.961825     -4.932498      8.792389
  N      -1.658339     -3.734680      5.344079
  H      -0.824689     -4.302986      5.174872
  H      -1.615428     -3.429956      6.321755
  H      -1.576277     -2.896426      4.763550
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.468460883177
  N      -3.347436     -3.649395      3.114511
  C      -2.755703     -4.391013      2.000449
  C      -2.328665     -5.768437      2.458000
  N      -3.380690     -6.348453      3.331166
  C      -4.614950     -6.645438      2.533070
  C      -5.845578     -6.339660      3.362601
  N      -5.663661     -5.106700      4.126801
  Mo     -3.762500     -4.737044      4.882134
  N      -2.598085     -6.230748      5.919189
  C      -1.934962     -7.229919      5.090280
  C      -2.894356     -7.590637      3.982804
  H      -1.703199     -8.135539      5.673294
  H      -0.974594     -6.859531      4.683234
  H      -3.769058     -8.096816      4.413847
  H      -2.433218     -8.259354      3.235590
  H      -6.734633     -6.305579      2.713533
  H      -6.020460     -7.159869      4.085079
  H      -4.601607     -6.017087      1.635465
  H      -4.593966     -7.695185      2.199570
  H      -1.875711     -3.860517      1.596550
  H      -3.469874     -4.474373      1.161257
  H      -1.402066     -5.708836      3.042060
  H      -2.145041     -6.425554      1.588912
  C      -3.809265     -2.404904      2.814162
  C      -3.764725     -1.896280      1.482295
  C      -4.302136     -0.675543      1.126459
  Cl     -4.190934     -0.243194     -0.550305
  C      -4.927319      0.180159      2.083951
  C      -5.609323      1.437056      1.766941
  O      -5.700666      1.965953      0.658098
  C      -6.271035      2.288626      2.859812
  O      -5.757625      2.593830      3.919909
  C      -4.917093     -0.278459      3.401835
  C      -4.384881     -1.515718      3.805369
  C      -4.498365     -1.823851      5.182815
  O      -4.236920     -2.964140      5.703005
  C      -6.634608     -4.129485      4.101803
  C      -7.006573     -3.505794      5.319274
  C      -7.921716     -2.473949      5.368703
  Cl     -8.261442     -1.798188      6.934179
  C      -8.537551     -1.963812      4.191068
  C      -9.491394     -0.856798      4.147343
  O     -10.164348     -0.409924      5.079514
  C      -9.648595     -0.034331      2.861632
  O      -8.711902      0.375433      2.201830
  C      -8.187727     -2.595444      2.990243
  C      -7.275946     -3.648556      2.907639
  C      -6.842814     -4.038626      1.559994
  O      -7.457522     -3.816274      0.522792
  C      -2.150059     -6.076810      7.178586
  C      -0.905223     -6.606251      7.630109
  C      -0.433857     -6.369009      8.907250
  Cl      1.162532     -6.951405      9.251534
  C      -1.177378     -5.632431      9.882110
  C      -0.740512     -5.413766     11.263838
  O       0.125327     -6.064838     11.860072
  C      -1.337796     -4.258503     12.076497
  O      -1.955000     -3.302426     11.645580
  C      -2.438049     -5.181695      9.462017
  C      -2.931469     -5.374897      8.169771
  C      -4.317204     -5.130838      7.915205
  O      -4.866912     -5.204656      6.793328
  H      -3.319666     -2.482623      0.683805
  H      -7.217277      2.752848      2.494378
  H      -5.361368      0.347791      4.174662
  H      -4.884470     -1.053657      5.864369
  H      -6.562627     -3.873651      6.240025
  H     -10.694583      0.322404      2.701082
  H      -8.603735     -2.230625      2.049660
  H      -5.839097     -4.519829      1.514227
  H      -0.259857     -7.151042      6.944537
  H      -1.052474     -4.352453     13.153230
  H      -3.087750     -4.686440     10.182815
  H      -4.962115     -4.931781      8.792408
  N      -1.657839     -3.735497      5.345234
  H      -0.823588     -4.302510      5.174632
  H      -1.614861     -3.433004      6.323607
  H      -1.576360     -2.895772      4.766719
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670593-nTnk/orca E -7699.468460633153
  N      -3.347330     -3.649406      3.114382
  C      -2.755585     -4.391001      2.000278
  C      -2.328629     -5.768378      2.457885
  N      -3.380691     -6.348228      3.331206
  C      -4.614894     -6.645330      2.533018
  C      -5.845554     -6.339690      3.362597
  N      -5.663673     -5.106721      4.126906
  Mo     -3.762674     -4.736860      4.882094
  N      -2.598088     -6.230442      5.919167
  C      -1.934859     -7.229527      5.090257
  C      -2.894174     -7.590450      3.982795
  H      -1.703095     -8.135084      5.673374
  H      -0.974498     -6.859120      4.683235
  H      -3.768741     -8.096853      4.413826
  H      -2.432910     -8.258941      3.235474
  H      -6.734762     -6.305593      2.713764
  H      -6.020141     -7.159794      4.085266
  H      -4.601582     -6.016860      1.635492
  H      -4.593752     -7.695027      2.199388
  H      -1.875397     -3.860681      1.596564
  H      -3.469828     -4.473984      1.161143
  H      -1.402077     -5.708622      3.041980
  H      -2.145075     -6.425734      1.588993
  C      -3.809286     -2.404984      2.813946
  C      -3.764615     -1.896392      1.482104
  C      -4.302441     -0.675896      1.126045
  Cl     -4.190730     -0.243464     -0.550635
  C      -4.927931      0.179779      2.083354
  C      -5.610722      1.436136      1.766069
  O      -5.704779      1.963453      0.656703
  C      -6.269607      2.289367      2.859355
  O      -5.753604      2.595849      3.917830
  C      -4.917430     -0.278603      3.401345
  C      -4.385024     -1.515707      3.805077
  C      -4.498537     -1.823602      5.182576
  O      -4.236821     -2.963736      5.703022
  C      -6.634581     -4.129452      4.101950
  C      -7.006696     -3.505923      5.319506
  C      -7.921843     -2.474111      5.369005
  Cl     -8.261935     -1.798928      6.934558
  C      -8.537536     -1.963748      4.191250
  C      -9.491162     -0.856563      4.147656
  O     -10.163231     -0.409038      5.080201
  C      -9.649375     -0.034602      2.861887
  O      -8.713124      0.375671      2.201735
  C      -8.187554     -2.595219      2.990453
  C      -7.275752     -3.648346      2.907788
  C      -6.842323     -4.038261      1.560261
  O      -7.456620     -3.815441      0.522863
  C      -2.150130     -6.076621      7.178589
  C      -0.905220     -6.605944      7.630053
  C      -0.433973     -6.369040      8.907298
  Cl      1.162446     -6.951391      9.251555
  C      -1.177617     -5.632825      9.882321
  C      -0.740862     -5.414556     11.264153
  O       0.124914     -6.065872     11.860222
  C      -1.337797     -4.259222     12.076949
  O      -1.954902     -3.303000     11.646189
  C      -2.438293     -5.182058      9.462225
  C      -2.931622     -5.374994      8.169909
  C      -4.317311     -5.130718      7.915263
  O      -4.866838     -5.204347      6.793262
  H      -3.318981     -2.482549      0.683806
  H      -7.216525      2.753418      2.495448
  H      -5.361723      0.347688      4.174109
  H      -4.884948     -1.053385      5.863923
  H      -6.562785     -3.873892      6.240225
  H     -10.695650      0.321259      2.701318
  H      -8.603280     -2.230254      2.049804
  H      -5.838780     -4.519772      1.514601
  H      -0.259699     -7.150493      6.944433
  H      -1.052249     -4.353238     13.153615
  H      -3.088145     -4.687072     10.183061
  H      -4.962331     -4.931643      8.792363
  N      -1.657754     -3.735478      5.345429
  H      -0.823379     -4.302197      5.174473
  H      -1.614688     -3.433620      6.323991
  H      -1.576312     -2.895360      4.767465
