79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.123597323382
  N      -2.590050     -3.532472      2.925400
  C      -1.855529     -4.295307      1.934789
  C      -2.071420     -5.791506      2.187148
  N      -3.473787     -6.040759      2.548703
  C      -4.321478     -6.077487      1.348518
  C      -5.753376     -5.680229      1.714857
  N      -5.717495     -4.563789      2.640725
  Mo     -4.109677     -4.443124      3.819017
  N      -3.888338     -5.844172      5.309665
  C      -3.189441     -7.009415      4.798166
  C      -3.614949     -7.262154      3.348487
  H      -3.424053     -7.913523      5.379509
  H      -2.092022     -6.869967      4.839918
  H      -4.674486     -7.528071      3.362755
  H      -3.039870     -8.092138      2.921275
  H      -6.302760     -5.415975      0.797743
  H      -6.275280     -6.545974      2.159984
  H      -3.932833     -5.332334      0.649883
  H      -4.298220     -7.062886      0.870353
  H      -0.776500     -4.082963      1.974127
  H      -2.197725     -4.028797      0.916198
  H      -1.447251     -6.083292      3.034323
  H      -1.770684     -6.379904      1.313078
  C      -5.745560     -0.446101      1.356474
  C      -4.308193     -0.945223      1.399301
  N      -4.014100     -1.669264      2.633591
  C      -2.614023     -2.120607      2.709922
  C      -1.886870     -1.315485      3.829500
  C      -0.383871     -1.236463      3.613171
  F       0.151944     -2.510538      3.645250
  C      -7.470065     -0.714825      4.694071
  C      -7.920516     -2.049541      4.111399
  N      -6.807228     -2.722221      3.471190
  C      -7.006838     -4.067889      2.998402
  C      -7.647846     -5.006472      4.085859
  C      -6.683296     -4.955544      5.235601
  F      -6.550996     -6.170018      5.897663
  C      -0.513044     -3.465071      7.504237
  C      -0.941322     -4.301945      6.294428
  N      -2.373703     -4.184844      6.015097
  C      -3.324761     -5.235295      6.480614
  C      -2.790739     -6.206091      7.551047
  C      -3.952391     -6.964878      8.182489
  F      -3.468597     -7.981543      8.961727
  H      -5.966398     -0.049448      0.371020
  H      -5.887003      0.342024      2.090349
  H      -6.427595     -1.260501      1.587425
  H      -3.628043     -0.088192      1.331048
  H      -4.121995     -1.585794      0.518332
  H      -4.553857     -2.541595      2.630620
  H      -2.099051     -1.873862      1.762057
  H      -2.084272     -1.798753      4.790525
  H      -2.291391     -0.302486      3.850310
  H      -0.130102     -0.821586      2.633920
  H       0.113751     -0.674776      4.408047
  H      -7.083759     -0.071036      3.911724
  H      -6.680803     -0.879043      5.427212
  H      -8.307055     -0.221961      5.177687
  H      -8.709143     -1.880836      3.368756
  H      -8.361972     -2.641813      4.931649
  H      -6.032860     -2.778803      4.107337
  H      -7.689152     -4.050376      2.126049
  H      -8.660626     -4.688628      4.331937
  H      -7.702232     -6.023624      3.696580
  H      -5.692864     -4.755162      4.736235
  H      -6.933908     -4.216632      6.009703
  H      -0.792946     -2.424173      7.353993
  H       0.563301     -3.528876      7.625460
  H      -0.992700     -3.817293      8.413164
  H      -0.407831     -3.932407      5.414308
  H      -0.630193     -5.342497      6.449517
  H      -2.547559     -4.265395      5.002711
  H      -4.151425     -4.690838      6.989849
  H      -2.093945     -6.931350      7.130080
  H      -2.270129     -5.639978      8.323844
  H      -4.551204     -6.318491      8.832551
  H      -4.598989     -7.414879      7.422168
  N      -3.604690     -3.130432      5.418620
  H      -3.363103     -2.502436      6.183876
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.162610338933
  N      -2.621711     -3.529837      2.931538
  C      -1.892335     -4.294423      1.929515
  C      -2.084785     -5.789258      2.180411
  N      -3.482715     -6.063817      2.556928
  C      -4.347757     -6.111945      1.360863
  C      -5.779341     -5.743152      1.743886
  N      -5.755560     -4.621113      2.672623
  Mo     -4.133714     -4.471592      3.847415
  N      -3.863588     -5.891718      5.328427
  C      -3.146530     -7.045001      4.799583
  C      -3.591639     -7.296623      3.357836
  H      -3.359271     -7.962088      5.376192
  H      -2.048351     -6.891724      4.828684
  H      -4.649513     -7.582144      3.383159
  H      -3.006739     -8.117042      2.915126
  H      -6.340624     -5.486858      0.828524
  H      -6.285269     -6.620977      2.191081
  H      -3.978006     -5.356680      0.658332
  H      -4.310724     -7.099263      0.877153
  H      -0.811869     -4.076227      1.959613
  H      -2.244873     -4.027741      0.912357
  H      -1.446872     -6.076801      3.023172
  H      -1.784916     -6.374893      1.299256
  C      -5.653974     -0.206581      1.373267
  C      -4.247724     -0.799412      1.368525
  N      -3.979817     -1.540307      2.601472
  C      -2.605799     -2.094643      2.683057
  C      -1.830658     -1.298649      3.773134
  C      -0.326964     -1.288826      3.548242
  F       0.176833     -2.592961      3.609690
  C      -7.508478     -0.696323      4.563769
  C      -7.992655     -2.059334      4.076876
  N      -6.885561     -2.768460      3.463509
  C      -7.065869     -4.141786      3.033255
  C      -7.692292     -5.081439      4.135715
  C      -6.739696     -5.021549      5.301041
  F      -6.613924     -6.238359      5.973872
  C      -0.540919     -3.420378      7.558699
  C      -0.939601     -4.259946      6.339727
  N      -2.382393     -4.200718      6.054344
  C      -3.308052     -5.288722      6.509881
  C      -2.745520     -6.256535      7.567193
  C      -3.885842     -7.051973      8.189349
  F      -3.371370     -8.076958      8.969537
  H      -5.882930      0.214727      0.391408
  H      -5.731276      0.586603      2.124464
  H      -6.382382     -0.981446      1.621487
  H      -3.508294      0.010385      1.284488
  H      -4.127043     -1.447163      0.476528
  H      -4.591308     -2.362304      2.611988
  H      -2.081703     -1.894323      1.725851
  H      -2.047211     -1.745743      4.746969
  H      -2.189715     -0.263415      3.768827
  H      -0.062543     -0.904065      2.553641
  H       0.196119     -0.720437      4.328219
  H      -7.118740     -0.110111      3.724377
  H      -6.705547     -0.824916      5.296926
  H      -8.331165     -0.150801      5.030703
  H      -8.791670     -1.925643      3.332429
  H      -8.434879     -2.599938      4.936336
  H      -6.091859     -2.783978      4.105009
  H      -7.748525     -4.147533      2.159864
  H      -8.713833     -4.770233      4.373209
  H      -7.731659     -6.107637      3.754916
  H      -5.740605     -4.812350      4.804110
  H      -6.994813     -4.279630      6.070847
  H      -0.857784     -2.382924      7.419204
  H       0.543526     -3.445371      7.683383
  H      -1.009400     -3.799493      8.470188
  H      -0.419431     -3.861627      5.460756
  H      -0.597257     -5.294903      6.481306
  H      -2.538275     -4.274511      5.033278
  H      -4.144937     -4.770035      7.019052
  H      -2.026643     -6.962365      7.137420
  H      -2.236677     -5.683489      8.349265
  H      -4.503126     -6.422254      8.844767
  H      -4.521883     -7.507859      7.419026
  N      -3.690855     -3.135219      5.436410
  H      -3.519684     -2.473251      6.191843
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.191449124703
  N      -2.620884     -3.527622      2.930213
  C      -1.898424     -4.295159      1.916644
  C      -2.084649     -5.787595      2.164089
  N      -3.485162     -6.071036      2.550616
  C      -4.366044     -6.114280      1.357152
  C      -5.793640     -5.751388      1.753407
  N      -5.767498     -4.626610      2.687454
  Mo     -4.134367     -4.475458      3.861725
  N      -3.838338     -5.920015      5.329492
  C      -3.117627     -7.070271      4.785686
  C      -3.580998     -7.314335      3.350785
  H      -3.322392     -7.996293      5.356071
  H      -2.017969     -6.918112      4.806617
  H      -4.640121     -7.604367      3.382593
  H      -2.997444     -8.131404      2.892899
  H      -6.360241     -5.492240      0.839870
  H      -6.298296     -6.633377      2.199003
  H      -4.000862     -5.353659      0.654772
  H      -4.327822     -7.101543      0.866418
  H      -0.816178     -4.077563      1.939962
  H      -2.257216     -4.025908      0.901159
  H      -1.440322     -6.080569      3.003482
  H      -1.790316     -6.372579      1.277012
  C      -5.629130     -0.185338      1.365815
  C      -4.221933     -0.778659      1.339744
  N      -3.954541     -1.510968      2.579250
  C      -2.584883     -2.083787      2.666163
  C      -1.791024     -1.287755      3.736855
  C      -0.288667     -1.289615      3.514360
  F       0.230681     -2.603067      3.592293
  C      -7.543946     -0.668222      4.531351
  C      -8.028992     -2.042496      4.069511
  N      -6.914808     -2.757065      3.468044
  C      -7.089760     -4.144300      3.051414
  C      -7.719511     -5.076038      4.159799
  C      -6.784995     -5.024074      5.344295
  F      -6.685636     -6.244829      6.027610
  C      -0.563863     -3.397275      7.622260
  C      -0.925948     -4.235810      6.392522
  N      -2.372334     -4.217649      6.085312
  C      -3.288932     -5.328445      6.523523
  C      -2.714831     -6.295622      7.571179
  C      -3.845192     -7.112488      8.178495
  F      -3.315441     -8.147901      8.963549
  H      -5.878822      0.238449      0.384218
  H      -5.704541      0.608286      2.123001
  H      -6.355726     -0.965668      1.624651
  H      -3.474434      0.025967      1.243699
  H      -4.115182     -1.428474      0.444265
  H      -4.585302     -2.320154      2.602325
  H      -2.063132     -1.908806      1.701032
  H      -2.017417     -1.718568      4.719199
  H      -2.138134     -0.245017      3.717807
  H      -0.021987     -0.914688      2.512929
  H       0.234698     -0.707558      4.288025
  H      -7.149205     -0.093683      3.679736
  H      -6.738550     -0.781299      5.270050
  H      -8.367791     -0.108116      4.991198
  H      -8.829941     -1.924624      3.320157
  H      -8.475104     -2.572022      4.938087
  H      -6.112381     -2.754304      4.117278
  H      -7.769174     -4.156062      2.175804
  H      -8.744224     -4.754056      4.385909
  H      -7.760165     -6.107931      3.783964
  H      -5.777304     -4.822956      4.859797
  H      -7.035860     -4.275245      6.108122
  H      -0.905024     -2.362600      7.487583
  H       0.523905     -3.393599      7.764593
  H      -1.034407     -3.795270      8.530451
  H      -0.407103     -3.817420      5.519876
  H      -0.565032     -5.268232      6.526513
  H      -2.499007     -4.280771      5.060215
  H      -4.133914     -4.823010      7.024768
  H      -1.979995     -6.988957      7.138417
  H      -2.215954     -5.720257      8.362769
  H      -4.477133     -6.494310      8.834595
  H      -4.470948     -7.569790      7.397892
  N      -3.760063     -3.127857      5.423472
  H      -3.646134     -2.446636      6.171454
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.217086573838
  N      -2.628084     -3.526319      2.925217
  C      -1.911452     -4.294517      1.902245
  C      -2.087711     -5.785627      2.147999
  N      -3.487818     -6.078725      2.545333
  C      -4.384107     -6.120374      1.358628
  C      -5.808221     -5.764714      1.769855
  N      -5.780321     -4.637464      2.705452
  Mo     -4.136066     -4.478205      3.873464
  N      -3.810959     -5.941502      5.326698
  C      -3.087425     -7.087550      4.772120
  C      -3.568456     -7.328885      3.344957
  H      -3.282538     -8.018810      5.339618
  H      -1.987815     -6.933909      4.784352
  H      -4.627064     -7.624000      3.384374
  H      -2.986729     -8.141480      2.873790
  H      -6.382382     -5.505562      0.860059
  H      -6.308292     -6.649494      2.216698
  H      -4.025932     -5.356084      0.655134
  H      -4.343783     -7.106914      0.864040
  H      -0.829086     -4.073353      1.918449
  H      -2.277466     -4.024629      0.889193
  H      -1.437213     -6.081345      2.983164
  H      -1.798397     -6.369835      1.257112
  C      -5.596041     -0.134422      1.363869
  C      -4.195368     -0.743096      1.323161
  N      -3.938870     -1.480568      2.562838
  C      -2.578753     -2.077897      2.652202
  C      -1.766712     -1.295327      3.712096
  C      -0.267492     -1.314237      3.490691
  F       0.252151     -2.637473      3.572865
  C      -7.567528     -0.650887      4.487167
  C      -8.054339     -2.035711      4.058091
  N      -6.936324     -2.759217      3.471005
  C      -7.109534     -4.156621      3.073258
  C      -7.740098     -5.077604      4.187284
  C      -6.820482     -5.027614      5.385361
  F      -6.741353     -6.248690      6.079273
  C      -0.593514     -3.373016      7.676920
  C      -0.913881     -4.213613      6.439537
  N      -2.358647     -4.230016      6.106921
  C      -3.266232     -5.356800      6.529334
  C      -2.681930     -6.320945      7.569482
  C      -3.802279     -7.156115      8.165634
  F      -3.259023     -8.195871      8.953914
  H      -5.853526      0.301555      0.386707
  H      -5.665472      0.652874      2.131311
  H      -6.329497     -0.912227      1.621200
  H      -3.433497      0.049524      1.226941
  H      -4.102642     -1.388005      0.420994
  H      -4.591936     -2.271843      2.589622
  H      -2.059406     -1.920741      1.682138
  H      -2.003768     -1.717928      4.698122
  H      -2.097089     -0.245360      3.689008
  H       0.003569     -0.943505      2.487457
  H       0.260701     -0.731611      4.261849
  H      -7.168814     -0.095164      3.621900
  H      -6.760846     -0.745644      5.229816
  H      -8.389823     -0.074759      4.935642
  H      -8.855808     -1.935890      3.304746
  H      -8.503374     -2.548041      4.937167
  H      -6.129390     -2.738311      4.121791
  H      -7.786368     -4.177200      2.196588
  H      -8.766303     -4.747765      4.403797
  H      -7.781669     -6.113874      3.818382
  H      -5.808792     -4.833981      4.915510
  H      -7.068145     -4.271395      6.142243
  H      -0.956594     -2.343902      7.540763
  H       0.493226     -3.341792      7.841910
  H      -1.069742     -3.784574      8.578953
  H      -0.393004     -3.780931      5.573857
  H      -0.534024     -5.241510      6.573291
  H      -2.458659     -4.283425      5.082133
  H      -4.120450     -4.861762      7.022363
  H      -1.933769     -7.001866      7.135186
  H      -2.192415     -5.742721      8.366870
  H      -4.446961     -6.550340      8.821926
  H      -4.418906     -7.617558      7.379375
  N      -3.837391     -3.130767      5.389895
  H      -3.766833     -2.442547      6.136010
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.241829416799
  N      -2.632161     -3.525324      2.918754
  C      -1.921525     -4.293652      1.888001
  C      -2.089080     -5.783770      2.132635
  N      -3.487968     -6.083325      2.539697
  C      -4.397969     -6.122115      1.360884
  C      -5.818383     -5.770235      1.786312
  N      -5.786910     -4.641352      2.722473
  Mo     -4.133119     -4.475904      3.882721
  N      -3.783301     -5.955580      5.320060
  C      -3.060122     -7.098636      4.757933
  C      -3.556924     -7.338169      3.338050
  H      -3.248170     -8.032768      5.324225
  H      -1.960678     -6.945059      4.762516
  H      -4.615083     -7.635887      3.384649
  H      -2.978923     -8.147543      2.855309
  H      -6.399498     -5.510443      0.880504
  H      -6.315127     -6.656337      2.234737
  H      -4.045375     -5.355551      0.656232
  H      -4.357728     -7.107690      0.863257
  H      -0.839616     -4.068415      1.897119
  H      -2.294772     -4.023786      0.877565
  H      -1.433338     -6.082173      2.963423
  H      -1.804926     -6.367368      1.238760
  C      -5.574200     -0.106668      1.356349
  C      -4.177396     -0.723076      1.309478
  N      -3.929588     -1.464199      2.549379
  C      -2.576211     -2.075297      2.639430
  C      -1.749975     -1.303381      3.691160
  C      -0.253704     -1.331542      3.468562
  F       0.268579     -2.659695      3.551641
  C      -7.590310     -0.634782      4.456606
  C      -8.071768     -2.028269      4.050341
  N      -6.948154     -2.756000      3.476653
  C      -7.119821     -4.160295      3.093690
  C      -7.753473     -5.069759      4.211611
  C      -6.847946     -5.021584      5.421453
  F      -6.789890     -6.241462      6.125218
  C      -0.622651     -3.360628      7.732714
  C      -0.899803     -4.202771      6.488153
  N      -2.338569     -4.241509      6.124644
  C      -3.241759     -5.377354      6.530191
  C      -2.653327     -6.340927      7.564706
  C      -3.767035     -7.189748      8.150292
  F      -3.215968     -8.232550      8.940326
  H      -5.835649      0.338333      0.382822
  H      -5.644199      0.674178      2.131794
  H      -6.311397     -0.884458      1.608820
  H      -3.406770      0.062105      1.215716
  H      -4.091031     -1.363383      0.402618
  H      -4.598008     -2.242446      2.579049
  H      -2.061561     -1.930598      1.664715
  H      -1.993282     -1.720477      4.679685
  H      -2.068933     -0.248711      3.667140
  H       0.018711     -0.962291      2.464505
  H       0.278062     -0.748381      4.237285
  H      -7.187951     -0.091876      3.583696
  H      -6.785011     -0.712825      5.204247
  H      -8.414275     -0.049982      4.893789
  H      -8.871435     -1.944549      3.292123
  H      -8.523865     -2.528851      4.935482
  H      -6.140217     -2.720034      4.128591
  H      -7.793866     -4.188176      2.215549
  H      -8.780105     -4.731796      4.418561
  H      -7.797722     -6.109315      3.849383
  H      -5.832573     -4.836837      4.967532
  H      -7.092654     -4.257741      6.171285
  H      -1.000500     -2.336380      7.590786
  H       0.460224     -3.308575      7.925926
  H      -1.111502     -3.781229      8.625383
  H      -0.369988     -3.761325      5.631699
  H      -0.505901     -5.226501      6.627158
  H      -2.414532     -4.285116      5.100726
  H      -4.104786     -4.889344      7.014608
  H      -1.895225     -7.011955      7.129837
  H      -2.171812     -5.761883      8.367261
  H      -4.422144     -6.594539      8.806286
  H      -4.376042     -7.653926      7.359374
  N      -3.907795     -3.142769      5.342475
  H      -3.873583     -2.453790      6.089996
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.265586480564
  N      -2.635342     -3.525014      2.910375
  C      -1.930357     -4.292916      1.873733
  C      -2.089982     -5.782427      2.118303
  N      -3.486825     -6.086337      2.534210
  C      -4.409039     -6.122566      1.363976
  C      -5.825697     -5.772415      1.802616
  N      -5.789220     -4.642152      2.738138
  Mo     -4.127902     -4.469746      3.889775
  N      -3.756230     -5.962679      5.310977
  C      -3.035427     -7.103659      4.744483
  C      -3.546395     -7.343578      3.331523
  H      -3.217799     -8.038401      5.311818
  H      -1.936184     -6.950746      4.741749
  H      -4.603984     -7.642572      3.385320
  H      -2.973173     -8.150783      2.839213
  H      -6.413399     -5.512379      0.900787
  H      -6.319713     -6.658614      2.253421
  H      -4.061323     -5.355051      0.657677
  H      -4.370204     -7.107231      0.864473
  H      -0.849369     -4.062910      1.875978
  H      -2.310643     -4.024090      0.865814
  H      -1.429771     -6.082737      2.944792
  H      -1.810678     -6.365852      1.222418
  C      -5.559509     -0.089346      1.345343
  C      -4.165566     -0.710709      1.299530
  N      -3.926661     -1.457025      2.538442
  C      -2.578287     -2.075777      2.628135
  C      -1.741923     -1.314368      3.676272
  C      -0.247913     -1.347496      3.453124
  F       0.275938     -2.677333      3.534176
  C      -7.612018     -0.621317      4.433712
  C      -8.082824     -2.022469      4.043615
  N      -6.952708     -2.751232      3.482547
  C      -7.123129     -4.159946      3.112224
  C      -7.761229     -5.056740      4.233608
  C      -6.869031     -5.008695      5.453674
  F      -6.831449     -6.225482      6.167114
  C      -0.647909     -3.356623      7.785498
  C      -0.883145     -4.199958      6.534832
  N      -2.312702     -4.250066      6.138033
  C      -3.215577     -5.389607      6.527258
  C      -2.627614     -6.355417      7.556952
  C      -3.737661     -7.213616      8.133202
  F      -3.183578     -8.258787      8.922793
  H      -5.819729      0.363898      0.374990
  H      -5.633817      0.684261      2.127726
  H      -6.300140     -0.867515      1.588687
  H      -3.389069      0.069506      1.212158
  H      -4.079883     -1.345766      0.388771
  H      -4.606259     -2.225293      2.568283
  H      -2.068617     -1.938383      1.649876
  H      -1.989670     -1.729287      4.665773
  H      -2.052715     -0.256622      3.654603
  H       0.025511     -0.976809      2.449875
  H       0.285791     -0.765434      4.221124
  H      -7.206669     -0.086934      3.557209
  H      -6.810020     -0.683487      5.186932
  H      -8.440057     -0.033532      4.859790
  H      -8.879106     -1.953767      3.280118
  H      -8.537609     -2.515012      4.932040
  H      -6.146454     -2.702569      4.134788
  H      -7.794335     -4.194739      2.232480
  H      -8.787540     -4.711015      4.431045
  H      -7.809050     -6.098923      3.878510
  H      -5.850596     -4.833424      5.016501
  H      -7.111487     -4.236863      6.195987
  H      -1.033980     -2.336184      7.635034
  H       0.428944     -3.290187      8.009584
  H      -1.154066     -3.782577      8.666440
  H      -0.339395     -3.754269      5.688907
  H      -0.479791     -5.220062      6.683167
  H      -2.368118     -4.284780      5.115201
  H      -4.086218     -4.905973      7.004132
  H      -1.863105     -7.019062      7.121380
  H      -2.151929     -5.777726      8.363919
  H      -4.400275     -6.626954      8.789166
  H      -4.341259     -7.678686      7.338693
  N      -3.970448     -3.161775      5.284585
  H      -3.966674     -2.475217      6.035192
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.286328902327
  N      -2.637262     -3.524953      2.899382
  C      -1.938109     -4.292401      1.859117
  C      -2.090828     -5.781622      2.105629
  N      -3.484626     -6.088019      2.529498
  C      -4.417409     -6.122522      1.368283
  C      -5.830366     -5.772497      1.818936
  N      -5.787560     -4.640924      2.752478
  Mo     -4.121115     -4.458998      3.895334
  N      -3.730369     -5.960957      5.301204
  C      -3.013817     -7.101196      4.733412
  C      -3.537116     -7.344929      3.326768
  H      -3.191752     -8.033906      5.304918
  H      -1.914656     -6.949504      4.723275
  H      -4.594021     -7.644139      3.388001
  H      -2.969461     -8.151359      2.827390
  H      -6.424327     -5.513141      0.920867
  H      -6.322132     -6.657598      2.273221
  H      -4.073901     -5.355486      0.659624
  H      -4.381170     -7.106563      0.868180
  H      -0.858387     -4.057180      1.854405
  H      -2.325356     -4.026153      0.853402
  H      -1.426751     -6.082486      2.928104
  H      -1.816091     -6.365808      1.208929
  C      -5.552216     -0.081931      1.328159
  C      -4.159621     -0.704674      1.291956
  N      -3.930185     -1.458158      2.528446
  C      -2.584485     -2.078364      2.617599
  C      -1.743013     -1.325839      3.666970
  C      -0.250179     -1.359172      3.444457
  F       0.274650     -2.687241      3.521796
  C      -7.637080     -0.610082      4.416003
  C      -8.090516     -2.018684      4.035860
  N      -6.952053     -2.744853      3.487847
  C      -7.120083     -4.156229      3.128379
  C      -7.764101     -5.039369      4.252799
  C      -6.885252     -4.988945      5.482375
  F      -6.867528     -6.200705      6.205213
  C      -0.660779     -3.364168      7.836163
  C      -0.860159     -4.207095      6.579972
  N      -2.278258     -4.255164      6.150348
  C      -3.187092     -5.392626      6.523453
  C      -2.605783     -6.367613      7.546430
  C      -3.716891     -7.229916      8.113091
  F      -3.166286     -8.279972      8.897181
  H      -5.805023      0.378992      0.360196
  H      -5.635742      0.683392      2.116694
  H      -6.295842     -0.861391      1.556831
  H      -3.380755      0.073896      1.215765
  H      -4.067396     -1.333770      0.378099
  H      -4.616737     -2.219895      2.555128
  H      -2.079399     -1.943465      1.637018
  H      -1.993620     -1.741125      4.656140
  H      -2.049394     -0.266621      3.650139
  H       0.023947     -0.984695      2.443297
  H       0.283149     -0.778783      4.213347
  H      -7.229148     -0.079836      3.539691
  H      -6.840875     -0.656268      5.176226
  H      -8.472566     -0.025538      4.830394
  H      -8.881347     -1.965021      3.265972
  H      -8.547899     -2.506838      4.924878
  H      -6.150479     -2.684811      4.140509
  H      -7.788042     -4.198221      2.246602
  H      -8.789808     -4.687102      4.440292
  H      -7.815530     -6.083655      3.905292
  H      -5.863573     -4.823118      5.064012
  H      -7.127478     -4.208643      6.216203
  H      -1.046965     -2.345352      7.676687
  H       0.408822     -3.292122      8.091055
  H      -1.187680     -3.791900      8.703560
  H      -0.298230     -3.761358      5.745829
  H      -0.453447     -5.224951      6.739465
  H      -2.317624     -4.281819      5.127482
  H      -4.062506     -4.910299      6.996265
  H      -1.839969     -7.027028      7.107722
  H      -2.131858     -5.796595      8.358370
  H      -4.382485     -6.649580      8.771125
  H      -4.318617     -7.690765      7.314994
  N      -4.023055     -3.180768      5.223987
  H      -4.040314     -2.499831      5.980194
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.302153573696
  N      -2.639589     -3.523719      2.885162
  C      -1.946493     -4.291539      1.843668
  C      -2.092422     -5.780453      2.095456
  N      -3.482030     -6.089002      2.527104
  C      -4.424278     -6.123911      1.375330
  C      -5.833851     -5.774484      1.837246
  N      -5.784834     -4.641178      2.767253
  Mo     -4.115042     -4.443580      3.901353
  N      -3.705679     -5.948686      5.294202
  C      -2.994232     -7.089929      4.727324
  C      -3.528336     -7.342635      3.326656
  H      -3.167715     -8.017863      5.307104
  H      -1.895080     -6.939230      4.708652
  H      -4.584306     -7.642195      3.396259
  H      -2.966116     -8.149819      2.823112
  H      -6.434436     -5.517889      0.942679
  H      -6.322548     -6.658054      2.296587
  H      -4.085468     -5.358454      0.663095
  H      -4.390901     -7.107964      0.875842
  H      -0.868211     -4.050593      1.831329
  H      -2.341029     -4.030180      0.839655
  H      -1.424283     -6.079290      2.914473
  H      -1.821577     -6.366843      1.199208
  C      -5.548870     -0.077352      1.300388
  C      -4.155931     -0.697799      1.281980
  N      -3.938776     -1.462107      2.513948
  C      -2.593924     -2.079989      2.605757
  C      -1.754132     -1.334162      3.661629
  C      -0.260987     -1.365609      3.444126
  F       0.263188     -2.690486      3.519497
  C      -7.669890     -0.600528      4.395184
  C      -8.100833     -2.017224      4.023292
  N      -6.951905     -2.738792      3.491325
  C      -7.114783     -4.152745      3.143115
  C      -7.765623     -5.022203      4.270243
  C      -6.901709     -4.965726      5.510218
  F      -6.903601     -6.171176      6.242572
  C      -0.649093     -3.386902      7.885824
  C      -0.825858     -4.225118      6.623215
  N      -2.232681     -4.256719      6.167107
  C      -3.155278     -5.386534      6.523422
  C      -2.587613     -6.382493      7.533167
  C      -3.705935     -7.243332      8.087255
  F      -3.166096     -8.305880      8.857262
  H      -5.787371      0.393082      0.334496
  H      -5.647560      0.677200      2.096176
  H      -6.295260     -0.859795      1.506453
  H      -3.378013      0.082644      1.223558
  H      -4.048664     -1.318879      0.364843
  H      -4.629634     -2.219724      2.532494
  H      -2.090351     -1.944677      1.624881
  H      -2.009109     -1.750257      4.649369
  H      -2.058307     -0.274299      3.649835
  H       0.015919     -0.986929      2.445857
  H       0.268765     -0.786372      4.215792
  H      -7.258786     -0.072938      3.520505
  H      -6.882080     -0.629070      5.164453
  H      -8.515907     -0.022995      4.795485
  H      -8.884087     -1.980467      3.245398
  H      -8.561621     -2.501933      4.911673
  H      -6.157332     -2.666546      4.146015
  H      -7.778762     -4.203538      2.258672
  H      -8.791517     -4.666177      4.446414
  H      -7.818923     -6.068580      3.930884
  H      -5.874865     -4.807792      5.114808
  H      -7.148304     -4.176403      6.233575
  H      -1.027420     -2.366451      7.721426
  H       0.414047     -3.319648      8.166370
  H      -1.196538     -3.814390      8.739761
  H      -0.244616     -3.781390      5.801236
  H      -0.421988     -5.243057      6.790503
  H      -2.261559     -4.275060      5.142343
  H      -4.030662     -4.903050      6.998904
  H      -1.826800     -7.040531      7.085406
  H      -2.109318     -5.827715      8.352821
  H      -4.368517     -6.667748      8.752017
  H      -4.310568     -7.690305      7.283737
  N      -4.067068     -3.186651      5.175800
  H      -4.089422     -2.517213      5.943078
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.314108303883
  N      -2.644779     -3.519962      2.868566
  C      -1.957318     -4.288885      1.827818
  C      -2.095458     -5.777111      2.088491
  N      -3.479866     -6.088695      2.528151
  C      -4.430663     -6.126765      1.386114
  C      -5.837292     -5.780384      1.859035
  N      -5.783490     -4.644918      2.784000
  Mo     -4.111469     -4.424485      3.908716
  N      -3.682457     -5.925783      5.292182
  C      -2.976280     -7.069882      4.727556
  C      -3.519897     -7.336382      3.332978
  H      -3.144392     -7.990672      5.319276
  H      -1.877295     -6.919547      4.698726
  H      -4.574571     -7.637109      3.411969
  H      -2.962166     -8.145672      2.828426
  H      -6.445489     -5.529004      0.968089
  H      -6.320814     -6.662896      2.324903
  H      -4.098148     -5.363342      0.669135
  H      -4.399400     -7.111424      0.888107
  H      -0.880593     -4.041670      1.807041
  H      -2.359565     -4.034728      0.825078
  H      -1.422499     -6.070524      2.904742
  H      -1.827234     -6.367097      1.193933
  C      -5.545374     -0.071698      1.259122
  C      -4.150312     -0.685558      1.266517
  N      -3.950663     -1.465077      2.491579
  C      -2.605724     -2.078261      2.592483
  C      -1.775517     -1.336814      3.659726
  C      -0.280469     -1.367057      3.454471
  F       0.240544     -2.689199      3.532607
  C      -7.711981     -0.592875      4.366080
  C      -8.117416     -2.018563      4.004057
  N      -6.956098     -2.734653      3.492489
  C      -7.110608     -4.151746      3.157221
  C      -7.768027     -5.009350      4.286235
  C      -6.921221     -4.943374      5.537835
  F      -6.942138     -6.142456      6.279273
  C      -0.607266     -3.428958      7.932090
  C      -0.780340     -4.255095      6.660373
  N      -2.178376     -4.256295      6.189330
  C      -3.121360     -5.372945      6.529028
  C      -2.572382     -6.400127      7.518302
  C      -3.703046     -7.254559      8.057058
  F      -3.179614     -8.336943      8.805243
  H      -5.762285      0.412055      0.295811
  H      -5.666571      0.668211      2.064310
  H      -6.293750     -0.859478      1.432634
  H      -3.376921      0.100370      1.234046
  H      -4.018193     -1.295211      0.345399
  H      -4.643980     -2.220417      2.495746
  H      -2.098014     -1.941316      1.614259
  H      -2.039271     -1.752451      4.645010
  H      -2.078092     -0.276536      3.650830
  H       0.003773     -0.985822      2.459655
  H       0.241965     -0.787811      4.230774
  H      -7.296554     -0.068738      3.492837
  H      -6.935037     -0.601465      5.146294
  H      -8.570781     -0.023977      4.748902
  H      -8.891157     -2.001334      3.216643
  H      -8.582979     -2.498860      4.891637
  H      -6.170151     -2.648373      4.151568
  H      -7.769981     -4.213164      2.269681
  H      -8.795640     -4.653768      4.449778
  H      -7.819993     -6.057921      3.954944
  H      -5.886710     -4.790314      5.170293
  H      -7.178404     -4.145199      6.248533
  H      -0.970191     -2.402978      7.771233
  H       0.452021     -3.378208      8.228541
  H      -1.171742     -3.855752      8.774536
  H      -0.181895     -3.813618      5.849543
  H      -0.385837     -5.276592      6.826972
  H      -2.202395     -4.264687      5.162243
  H      -3.991134     -4.886819      7.014435
  H      -1.821980     -7.058476      7.055442
  H      -2.084082     -5.870923      8.348302
  H      -4.357180     -6.682633      8.732977
  H      -4.314696     -7.678401      7.246535
  N      -4.103709     -3.169627      5.152501
  H      -4.110910     -2.519244      5.937324
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.323721025395
  N      -2.653942     -3.514318      2.851262
  C      -1.970541     -4.283591      1.811886
  C      -2.099202     -5.770761      2.082956
  N      -3.477930     -6.087055      2.530706
  C      -4.436519     -6.130472      1.398187
  C      -5.840462     -5.790385      1.882313
  N      -5.783662     -4.652811      2.801826
  Mo     -4.110476     -4.405416      3.915955
  N      -3.660798     -5.896911      5.293407
  C      -2.959274     -7.045225      4.731488
  C      -3.511022     -7.327447      3.343073
  H      -3.121156     -7.957990      5.336255
  H      -1.860696     -6.894533      4.691763
  H      -4.564127     -7.630372      3.431601
  H      -2.956172     -8.139523      2.840082
  H      -6.457413     -5.545596      0.995599
  H      -6.316348     -6.673136      2.355153
  H      -4.112474     -5.368501      0.676046
  H      -4.405960     -7.115968      0.901633
  H      -0.895444     -4.029623      1.782647
  H      -2.380440     -4.037449      0.810229
  H      -1.420533     -6.055954      2.896971
  H      -1.831973     -6.364697      1.190652
  C      -5.539547     -0.059273      1.215035
  C      -4.142548     -0.666397      1.249312
  N      -3.963457     -1.464385      2.465090
  C      -2.618832     -2.073200      2.579358
  C      -1.802436     -1.335084      3.659604
  C      -0.304583     -1.366978      3.471535
  F       0.210860     -2.688059      3.556321
  C      -7.757423     -0.588509      4.328153
  C      -8.138122     -2.023614      3.979941
  N      -6.964094     -2.734418      3.491452
  C      -7.108693     -4.155048      3.170848
  C      -7.771348     -5.004011      4.300973
  C      -6.943112     -4.927047      5.564557
  F      -6.981761     -6.120871      6.313969
  C      -0.545455     -3.485817      7.971025
  C      -0.730228     -4.294041      6.688318
  N      -2.121928     -4.256617      6.211859
  C      -3.088407     -5.355536      6.537640
  C      -2.560675     -6.414886      7.506490
  C      -3.706517     -7.258142      8.030843
  F      -3.202749     -8.361237      8.758074
  H      -5.731746      0.441531      0.255870
  H      -5.684552      0.663510      2.031054
  H      -6.290154     -0.852073      1.351148
  H      -3.375188      0.125888      1.246857
  H      -3.982052     -1.261890      0.323513
  H      -4.658684     -2.217899      2.451523
  H      -2.102215     -1.934355      1.606081
  H      -2.078507     -1.749125      4.641744
  H      -2.102683     -0.274090      3.651343
  H      -0.009266     -0.985192      2.480293
  H       0.208705     -0.787022      4.253376
  H      -7.337348     -0.070189      3.454441
  H      -6.991990     -0.575505      5.119316
  H      -8.629227     -0.027554      4.691540
  H      -8.901993     -2.027649      3.183028
  H      -8.609001     -2.497459      4.867841
  H      -6.186525     -2.632491      4.156305
  H      -7.763714     -4.227827      2.280483
  H      -8.802088     -4.652652      4.451916
  H      -7.818926     -6.054806      3.976784
  H      -5.899538     -4.775660      5.228558
  H      -7.215791     -4.121476      6.261780
  H      -0.887255     -2.451485      7.820472
  H       0.512446     -3.460694      8.274464
  H      -1.123601     -3.911225      8.804583
  H      -0.116969     -3.855352      5.886849
  H      -0.350930     -5.322235      6.847034
  H      -2.143832     -4.253682      5.183962
  H      -3.949044     -4.865492      7.035093
  H      -1.822621     -7.075428      7.028635
  H      -2.060815     -5.913654      8.346910
  H      -4.349903     -6.686593      8.717283
  H      -4.326457     -7.656687      7.213877
  N      -4.136635     -3.139189      5.147624
  H      -4.115261     -2.511417      5.950647
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.332806401301
  N      -2.667473     -3.507663      2.833753
  C      -1.986244     -4.275648      1.794918
  C      -2.103327     -5.761476      2.076077
  N      -3.476299     -6.084203      2.532197
  C      -4.442545     -6.134189      1.408720
  C      -5.843637     -5.803881      1.905220
  N      -5.785012     -4.664722      2.820364
  Mo     -4.111377     -4.389282      3.921817
  N      -3.639506     -5.867282      5.295186
  C      -2.942304     -7.020635      4.735326
  C      -3.501540     -7.317391      3.353235
  H      -3.097396     -7.926054      5.351785
  H      -1.844311     -6.869114      4.684468
  H      -4.552978     -7.623298      3.450910
  H      -2.948032     -8.132312      2.853179
  H      -6.470906     -5.565819      1.024004
  H      -6.309233     -6.688707      2.384594
  H      -4.129519     -5.372127      0.681852
  H      -4.411045     -7.120243      0.912578
  H      -0.912889     -4.014481      1.757382
  H      -2.403810     -4.037191      0.794477
  H      -1.418016     -6.036593      2.887997
  H      -1.835800     -6.358980      1.185985
  C      -5.529811     -0.038233      1.173581
  C      -4.131381     -0.639534      1.232292
  N      -3.975038     -1.459121      2.436076
  C      -2.631909     -2.065513      2.566834
  C      -1.830839     -1.330463      3.659773
  C      -0.329789     -1.368163      3.493753
  F       0.178360     -2.690285      3.589739
  C      -7.801560     -0.588321      4.286845
  C      -8.160498     -2.032551      3.955492
  N      -6.974310     -2.738473      3.490698
  C      -7.109165     -4.162593      3.184932
  C      -7.775105     -5.006916      4.315094
  C      -6.966521     -4.919917      5.590670
  F      -7.021862     -6.110638      6.346000
  C      -0.475024     -3.550475      8.001045
  C      -0.679334     -4.337941      6.707239
  N      -2.066261     -4.260298      6.229737
  C      -3.057485     -5.337790      6.545599
  C      -2.552763     -6.422384      7.501772
  C      -3.715371     -7.249478      8.015008
  F      -3.233528     -8.368410      8.731655
  H      -5.696527      0.484208      0.221262
  H      -5.698387      0.664499      2.002326
  H      -6.282795     -0.835134      1.268570
  H      -3.370638      0.158660      1.262965
  H      -3.941796     -1.217426      0.300543
  H      -4.672172     -2.210395      2.402575
  H      -2.102299     -1.925269      1.600451
  H      -2.122784     -1.741635      4.638256
  H      -2.126870     -0.268094      3.649213
  H      -0.019211     -0.988568      2.506162
  H       0.172969     -0.786669      4.281523
  H      -7.376795     -0.077906      3.410789
  H      -7.047189     -0.553524      5.087938
  H      -8.685339     -0.033554      4.630470
  H      -8.915136     -2.057828      3.150032
  H      -8.636741     -2.498530      4.844818
  H      -6.204170     -2.620494      4.161971
  H      -7.760811     -4.245848      2.292565
  H      -8.810041     -4.662674      4.454352
  H      -7.815721     -6.059688      3.995997
  H      -5.913548     -4.767594      5.289034
  H      -7.258143     -4.109385      6.274958
  H      -0.792639     -2.506699      7.863837
  H       0.582729     -3.555606      8.305857
  H      -1.064756     -3.973387      8.827936
  H      -0.052990     -3.902594      5.913622
  H      -0.319170     -5.374648      6.854119
  H      -2.085617     -4.244972      5.202766
  H      -3.908292     -4.841364      7.051642
  H      -1.825716     -7.088477      7.015771
  H      -2.043869     -5.944508      8.350773
  H      -4.349139     -6.672135      8.705740
  H      -4.341808     -7.627955      7.193357
  N      -4.168764     -3.111145      5.148177
  H      -4.114414     -2.502898      5.964092
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.329624968135
  N      -2.662326     -3.482182      2.829058
  C      -1.969819     -4.269260      1.765174
  C      -2.085800     -5.774624      2.039577
  N      -3.473581     -6.113256      2.509304
  C      -4.462697     -6.168459      1.378058
  C      -5.881622     -5.843718      1.889195
  N      -5.833567     -4.681133      2.826205
  Mo     -4.133934     -4.383802      3.941789
  N      -3.627119     -5.897401      5.323510
  C      -2.912975     -7.070011      4.739632
  C      -3.481719     -7.369554      3.339800
  H      -3.058280     -7.979449      5.352176
  H      -1.816499     -6.909522      4.683682
  H      -4.530046     -7.684301      3.442077
  H      -2.924092     -8.178073      2.834434
  H      -6.513242     -5.609249      1.010302
  H      -6.338032     -6.733011      2.368914
  H      -4.161253     -5.402061      0.650931
  H      -4.426760     -7.152924      0.879692
  H      -0.895861     -4.011261      1.726752
  H      -2.389688     -4.024490      0.767283
  H      -1.396006     -6.049143      2.847821
  H      -1.819424     -6.367312      1.146213
  C      -5.507108      0.042163      1.189737
  C      -4.103659     -0.555486      1.202575
  N      -3.931428     -1.379277      2.397924
  C      -2.596520     -2.017643      2.539219
  C      -1.785272     -1.287443      3.629219
  C      -0.284805     -1.358332      3.470960
  F       0.194899     -2.689947      3.583166
  C      -7.836728     -0.571353      4.212238
  C      -8.235579     -2.016666      3.926852
  N      -7.062476     -2.749144      3.477928
  C      -7.184119     -4.184407      3.193976
  C      -7.842302     -5.029527      4.339533
  C      -7.042689     -4.939974      5.634548
  F      -7.100566     -6.132608      6.387260
  C      -0.461114     -3.558224      8.041728
  C      -0.663579     -4.341949      6.745714
  N      -2.051675     -4.266945      6.268938
  C      -3.032292     -5.364099      6.592403
  C      -2.511264     -6.445085      7.543892
  C      -3.662538     -7.284902      8.061978
  F      -3.165212     -8.399905      8.774590
  H      -5.702619      0.573214      0.248196
  H      -5.661127      0.735029      2.030866
  H      -6.252774     -0.759561      1.296963
  H      -3.339477      0.239463      1.220908
  H      -3.938073     -1.124936      0.261461
  H      -4.639198     -2.117376      2.366729
  H      -2.059596     -1.897430      1.574323
  H      -2.089771     -1.682204      4.610498
  H      -2.058892     -0.219603      3.606179
  H       0.038597     -0.996505      2.481253
  H       0.226620     -0.779917      4.254890
  H      -7.401521     -0.097362      3.316825
  H      -7.077050     -0.532770      5.007660
  H      -8.703032      0.016694      4.543521
  H      -8.994457     -2.049202      3.126000
  H      -8.717912     -2.448031      4.829967
  H      -6.296690     -2.615357      4.146671
  H      -7.833928     -4.279750      2.301597
  H      -8.880309     -4.692359      4.471409
  H      -7.870619     -6.083773      4.025034
  H      -5.981592     -4.782602      5.346067
  H      -7.343756     -4.134359      6.320576
  H      -0.782112     -2.515313      7.908260
  H       0.596567     -3.561225      8.345343
  H      -1.048651     -3.985379      8.867433
  H      -0.039143     -3.901797      5.953763
  H      -0.299573     -5.377769      6.889006
  H      -2.076016     -4.243794      5.238612
  H      -3.885852     -4.877754      7.105366
  H      -1.780107     -7.102813      7.053252
  H      -2.002962     -5.963335      8.390471
  H      -4.298466     -6.715610      8.756966
  H      -4.289471     -7.669336      7.243758
  N      -4.175620     -3.114806      5.179107
  H      -4.122032     -2.505452      5.999428
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.337141713069
  N      -2.678234     -3.484078      2.810986
  C      -1.992552     -4.267795      1.751518
  C      -2.093593     -5.767046      2.044632
  N      -3.474192     -6.109583      2.513930
  C      -4.463498     -6.169067      1.390636
  C      -5.877923     -5.858466      1.910758
  N      -5.829259     -4.695356      2.835676
  Mo     -4.135918     -4.374192      3.938393
  N      -3.613265     -5.864249      5.318104
  C      -2.901393     -7.034995      4.741088
  C      -3.481107     -7.352270      3.353987
  H      -3.035570     -7.935931      5.367568
  H      -1.806522     -6.870221      4.670249
  H      -4.528791     -7.665363      3.467281
  H      -2.927765     -8.166965      2.853744
  H      -6.519469     -5.633971      1.036629
  H      -6.321860     -6.749307      2.399173
  H      -4.171352     -5.400719      0.661814
  H      -4.424264     -7.153121      0.890986
  H      -0.921027     -4.001085      1.702265
  H      -2.422686     -4.035751      0.755001
  H      -1.401541     -6.025985      2.856078
  H      -1.821567     -6.367632      1.158061
  C      -5.493161      0.063463      1.162713
  C      -4.092565     -0.538078      1.202395
  N      -3.946311     -1.386770      2.383637
  C      -2.613874     -2.022220      2.534738
  C      -1.811281     -1.298447      3.634270
  C      -0.308922     -1.377103      3.490110
  F       0.162478     -2.709282      3.611152
  C      -7.863438     -0.583610      4.200238
  C      -8.236739     -2.036603      3.923265
  N      -7.054575     -2.757526      3.478985
  C      -7.172651     -4.192101      3.200632
  C      -7.833424     -5.034868      4.342285
  C      -7.049371     -4.940121      5.644638
  F      -7.122890     -6.131581      6.399051
  C      -0.417902     -3.605381      8.058806
  C      -0.629993     -4.368813      6.750971
  N      -2.011389     -4.262509      6.268880
  C      -3.014810     -5.336732      6.587247
  C      -2.514737     -6.436376      7.531274
  C      -3.680376     -7.263686      8.037559
  F      -3.202748     -8.386479      8.748899
  H      -5.657184      0.620014      0.229824
  H      -5.667230      0.734713      2.016981
  H      -6.246604     -0.736174      1.224747
  H      -3.331225      0.258223      1.256269
  H      -3.899253     -1.088787      0.255025
  H      -4.656611     -2.122190      2.332473
  H      -2.068154     -1.897804      1.575040
  H      -2.127620     -1.690772      4.612432
  H      -2.079170     -0.228854      3.612019
  H       0.024519     -1.017645      2.502550
  H       0.196723     -0.796316      4.276465
  H      -7.436744     -0.107948      3.302535
  H      -7.105682     -0.526253      4.996515
  H      -8.740969     -0.009604      4.527143
  H      -8.995130     -2.086639      3.122577
  H      -8.713307     -2.469414      4.828988
  H      -6.287886     -2.614158      4.145764
  H      -7.821286     -4.292059      2.307559
  H      -8.874564     -4.704057      4.467123
  H      -7.857400     -6.089793      4.029052
  H      -5.982819     -4.780325      5.386007
  H      -7.365522     -4.130234      6.319318
  H      -0.718250     -2.554872      7.937293
  H       0.637783     -3.634119      8.368219
  H      -1.019005     -4.032224      8.875182
  H       0.008064     -3.929733      5.968737
  H      -0.281362     -5.411169      6.883562
  H      -2.031725     -4.231311      5.240491
  H      -3.860176     -4.842814      7.104075
  H      -1.789881     -7.098112      7.037311
  H      -2.002783     -5.972522      8.386160
  H      -4.313950     -6.687648      8.729516
  H      -4.307254     -7.636065      7.213510
  N      -4.215106     -3.088990      5.166262
  H      -4.102192     -2.464396      5.967294
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.342606892765
  N      -2.693975     -3.486742      2.789602
  C      -2.013640     -4.266473      1.733030
  C      -2.099929     -5.760727      2.040046
  N      -3.472677     -6.108764      2.514317
  C      -4.465039     -6.176582      1.400205
  C      -5.874442     -5.878682      1.930476
  N      -5.824896     -4.713524      2.843244
  Mo     -4.136057     -4.369450      3.930969
  N      -3.597529     -5.838610      5.310110
  C      -2.887153     -7.007980      4.740916
  C      -3.473217     -7.339593      3.363457
  H      -3.013374     -7.902308      5.377794
  H      -1.793616     -6.839642      4.660575
  H      -4.519308     -7.654269      3.485532
  H      -2.920948     -8.158154      2.868053
  H      -6.527456     -5.665639      1.062070
  H      -6.304382     -6.770573      2.429190
  H      -4.184791     -5.406785      0.668474
  H      -4.421917     -7.160794      0.900532
  H      -0.944737     -3.991159      1.672928
  H      -2.453968     -4.045340      0.738515
  H      -1.403199     -6.005337      2.851643
  H      -1.824552     -6.367258      1.158316
  C      -5.482649      0.094556      1.171417
  C      -4.084567     -0.510602      1.220401
  N      -3.955983     -1.390512      2.380131
  C      -2.626385     -2.026898      2.529859
  C      -1.824835     -1.314009      3.636184
  C      -0.322167     -1.404337      3.498244
  F       0.138245     -2.739302      3.619262
  C      -7.886115     -0.600565      4.187319
  C      -8.238272     -2.059393      3.916328
  N      -7.047358     -2.771031      3.479987
  C      -7.162314     -4.204913      3.205262
  C      -7.823167     -5.047716      4.343594
  C      -7.052068     -4.946317      5.651483
  F      -7.136425     -6.136553      6.407664
  C      -0.384873     -3.641724      8.067404
  C      -0.602466     -4.390290      6.751210
  N      -1.977977     -4.259565      6.262772
  C      -3.002143     -5.311112      6.578429
  C      -2.529661     -6.416497      7.531469
  C      -3.712621     -7.227772      8.023308
  F      -3.259610     -8.347085      8.754577
  H      -5.625317      0.681901      0.254005
  H      -5.670078      0.738653      2.043198
  H      -6.240720     -0.703113      1.191083
  H      -3.325621      0.285094      1.308434
  H      -3.872856     -1.036341      0.262651
  H      -4.668489     -2.122267      2.308035
  H      -2.076505     -1.895775      1.573049
  H      -2.148755     -1.706498      4.611575
  H      -2.083921     -0.242001      3.617993
  H       0.017448     -1.045084      2.512601
  H       0.184025     -0.826885      4.286869
  H      -7.464354     -0.123603      3.288773
  H      -7.132131     -0.528158      4.985944
  H      -8.773100     -0.037829      4.508453
  H      -8.993771     -2.123334      3.113734
  H      -8.712703     -2.492996      4.822924
  H      -6.283708     -2.621622      4.149545
  H      -7.810546     -4.308358      2.311983
  H      -8.867924     -4.725732      4.462340
  H      -7.839512     -6.103259      4.031650
  H      -5.981352     -4.783223      5.416948
  H      -7.382489     -4.133654      6.316339
  H      -0.666454     -2.585202      7.953369
  H       0.668086     -3.692272      8.383158
  H      -0.998797     -4.065348      8.875923
  H       0.047320     -3.953420      5.977352
  H      -0.267285     -5.437982      6.876314
  H      -1.992993     -4.223006      5.235009
  H      -3.843697     -4.803311      7.086873
  H      -1.804864     -7.086865      7.049649
  H      -2.024567     -5.958776      8.393796
  H      -4.353492     -6.637866      8.696826
  H      -4.328255     -7.601968      7.191526
  N      -4.245427     -3.074827      5.145850
  H      -4.053964     -2.407077      5.894249
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.347683184145
  N      -2.710991     -3.485642      2.767121
  C      -2.033044     -4.261997      1.715599
  C      -2.105109     -5.750897      2.034986
  N      -3.469861     -6.104799      2.513960
  C      -4.466215     -6.182097      1.409657
  C      -5.869921     -5.897904      1.951950
  N      -5.819874     -4.730781      2.852741
  Mo     -4.136010     -4.363594      3.922536
  N      -3.580150     -5.810830      5.300476
  C      -2.870979     -6.978690      4.740310
  C      -3.462379     -7.323769      3.372192
  H      -2.990168     -7.866956      5.386631
  H      -1.778546     -6.807019      4.652071
  H      -4.506578     -7.641229      3.502685
  H      -2.910007     -8.145724      2.881925
  H      -6.536455     -5.697411      1.090959
  H      -6.283386     -6.791397      2.461646
  H      -4.199915     -5.410090      0.675154
  H      -4.418658     -7.166154      0.909128
  H      -0.966770     -3.978381      1.646012
  H      -2.481604     -4.051802      0.722264
  H      -1.404090     -5.981025      2.847101
  H      -1.825535     -6.363065      1.158164
  C      -5.460790      0.126386      1.156381
  C      -4.065201     -0.480849      1.226268
  N      -3.961141     -1.389690      2.365536
  C      -2.635975     -2.029026      2.517905
  C      -1.833379     -1.321605      3.626129
  C      -0.330921     -1.430186      3.496609
  F       0.114190     -2.769078      3.628844
  C      -7.915762     -0.627194      4.208541
  C      -8.242541     -2.089067      3.924745
  N      -7.039670     -2.785177      3.494294
  C      -7.151460     -4.216439      3.212883
  C      -7.811558     -5.065446      4.343724
  C      -7.055015     -4.959954      5.658012
  F      -7.149575     -6.152000      6.411840
  C      -0.350061     -3.681967      8.076019
  C      -0.575406     -4.414872      6.751790
  N      -1.944804     -4.257147      6.256652
  C      -2.992893     -5.282375      6.567721
  C      -2.555006     -6.390116      7.535321
  C      -3.758646     -7.183472      8.005232
  F      -3.336586     -8.293169      8.769185
  H      -5.575613      0.744108      0.254915
  H      -5.670195      0.742798      2.042720
  H      -6.221283     -0.668881      1.127172
  H      -3.310924      0.314457      1.352506
  H      -3.827303     -0.982612      0.261580
  H      -4.676380     -2.116524      2.271485
  H      -2.081078     -1.897090      1.563413
  H      -2.166210     -1.705661      4.601493
  H      -2.079312     -0.246370      3.603370
  H       0.017012     -1.080842      2.510151
  H       0.177440     -0.851743      4.283308
  H      -7.495997     -0.137070      3.317099
  H      -7.169708     -0.547859      5.014015
  H      -8.814725     -0.081419      4.526401
  H      -8.991484     -2.158992      3.116272
  H      -8.717911     -2.534519      4.825323
  H      -6.282231     -2.635646      4.172305
  H      -7.799568     -4.317548      2.318950
  H      -8.861041     -4.756084      4.456605
  H      -7.816305     -6.120515      4.029185
  H      -5.980361     -4.791174      5.449771
  H      -7.402577     -4.147652      6.314842
  H      -0.608538     -2.618679      7.969367
  H       0.699670     -3.758300      8.397573
  H      -0.977984     -4.099097      8.877207
  H       0.086561     -3.981377      5.986348
  H      -0.257043     -5.469001      6.867958
  H      -1.951614     -4.213410      5.230031
  H      -3.831204     -4.756336      7.061389
  H      -1.826833     -7.070941      7.073531
  H      -2.063794     -5.935435      8.407319
  H      -4.414064     -6.575922      8.648619
  H      -4.353344     -7.567057      7.162475
  N      -4.280355     -3.056924      5.126061
  H      -4.038237     -2.385008      5.854655
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.351152782315
  N      -2.725568     -3.486831      2.746942
  C      -2.049542     -4.260371      1.698264
  C      -2.108002     -5.745571      2.028126
  N      -3.465422     -6.105342      2.513432
  C      -4.465462     -6.194263      1.417649
  C      -5.864828     -5.920719      1.969644
  N      -5.815419     -4.749500      2.858553
  Mo     -4.136352     -4.360851      3.913302
  N      -3.566200     -5.788520      5.292564
  C      -2.856193     -6.955707      4.742291
  C      -3.449111     -7.314146      3.380594
  H      -2.970027     -7.838295      5.396987
  H      -1.764655     -6.780471      4.649678
  H      -4.491043     -7.636047      3.517245
  H      -2.894364     -8.138097      2.896128
  H      -6.542571     -5.733049      1.114725
  H      -6.263964     -6.814384      2.490191
  H      -4.211719     -5.421964      0.679117
  H      -4.413399     -7.179098      0.918713
  H      -0.985977     -3.969100      1.619868
  H      -2.505748     -4.059513      0.706372
  H      -1.402292     -5.962813      2.839642
  H      -1.825526     -6.362317      1.155348
  C      -5.456734      0.162824      1.195414
  C      -4.063534     -0.449842      1.258442
  N      -3.965240     -1.387838      2.373675
  C      -2.642857     -2.032119      2.511848
  C      -1.829368     -1.336095      3.619074
  C      -0.328396     -1.460763      3.484056
  F       0.103210     -2.803533      3.615871
  C      -7.934886     -0.646498      4.194625
  C      -8.245419     -2.112054      3.913768
  N      -7.034239     -2.801283      3.495038
  C      -7.143268     -4.231677      3.215239
  C      -7.802854     -5.083609      4.342507
  C      -7.058361     -4.972197      5.661907
  F      -7.160903     -6.164260      6.415744
  C      -0.322948     -3.709257      8.079454
  C      -0.555854     -4.434638      6.752064
  N      -1.919359     -4.253932      6.250956
  C      -2.987387     -5.256342      6.558510
  C      -2.579585     -6.362664      7.541263
  C      -3.799850     -7.141479      7.991820
  F      -3.404585     -8.237893      8.787933
  H      -5.561413      0.808715      0.312764
  H      -5.669521      0.753209      2.098276
  H      -6.220486     -0.627293      1.134744
  H      -3.309967      0.342020      1.408966
  H      -3.819209     -0.927198      0.282944
  H      -4.683902     -2.109565      2.266448
  H      -2.091443     -1.895282      1.555504
  H      -2.162029     -1.717787      4.595135
  H      -2.063070     -0.258043      3.599870
  H       0.019072     -1.115835      2.495903
  H       0.188827     -0.886332      4.267867
  H      -7.515474     -0.155135      3.304207
  H      -7.195102     -0.556721      5.004652
  H      -8.841494     -0.109052      4.504725
  H      -8.988433     -2.191686      3.100730
  H      -8.723148     -2.557880      4.812888
  H      -6.283247     -2.648962      4.179967
  H      -7.790607     -4.334300      2.320702
  H      -8.856106     -4.785181      4.449850
  H      -7.797420     -6.138749      4.028317
  H      -5.981172     -4.798994      5.474611
  H      -7.420313     -4.159588      6.310852
  H      -0.559855     -2.640902      7.974000
  H       0.723390     -3.807477      8.405774
  H      -0.962792     -4.115436      8.876588
  H       0.116414     -4.008601      5.991469
  H      -0.253522     -5.493868      6.865259
  H      -1.918982     -4.205882      5.225200
  H      -3.823523     -4.713736      7.037152
  H      -1.847487     -7.052653      7.099757
  H      -2.102733     -5.907125      8.420628
  H      -4.469825     -6.518494      8.604738
  H      -4.373191     -7.538541      7.140640
  N      -4.310637     -3.045454      5.104206
  H      -3.986783     -2.338093      5.764402
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.354593419744
  N      -2.740792     -3.484102      2.727391
  C      -2.064031     -4.255331      1.683249
  C      -2.109261     -5.736633      2.021843
  N      -3.459285     -6.102711      2.512008
  C      -4.463593     -6.202709      1.425291
  C      -5.858272     -5.940099      1.988311
  N      -5.810268     -4.765464      2.866230
  Mo     -4.136598     -4.356627      3.903747
  N      -3.550674     -5.763235      5.283185
  C      -2.839602     -6.929620      4.743133
  C      -3.433608     -7.301309      3.387853
  H      -2.948112     -7.806703      5.405868
  H      -1.748966     -6.750593      4.646600
  H      -4.473014     -7.628515      3.530598
  H      -2.875579     -8.126914      2.909479
  H      -6.548110     -5.764885      1.140729
  H      -6.242002     -6.834394      2.519138
  H      -4.223337     -5.429581      0.683102
  H      -4.407376     -7.187911      0.926853
  H      -1.003215     -3.956478      1.597703
  H      -2.526052     -4.063421      0.692175
  H      -1.399644     -5.941342      2.833351
  H      -1.822660     -6.357124      1.152876
  C      -5.441233      0.197215      1.204754
  C      -4.050846     -0.420047      1.274843
  N      -3.965492     -1.381305      2.370689
  C      -2.647662     -2.032133      2.499550
  C      -1.822127     -1.341880      3.601405
  C      -0.323010     -1.486433      3.463387
  F       0.093311     -2.832807      3.607928
  C      -7.963052     -0.674691      4.215175
  C      -8.252275     -2.141159      3.918414
  N      -7.029404     -2.816726      3.509542
  C      -7.134787     -4.244185      3.220875
  C      -7.793648     -5.104976      4.339876
  C      -7.063086     -4.992476      5.665744
  F      -7.174407     -6.188357      6.414093
  C      -0.291415     -3.744884      8.084760
  C      -0.535379     -4.460275      6.753730
  N      -1.892412     -4.251905      6.246888
  C      -2.983906     -5.227431      6.548384
  C      -2.613254     -6.329981      7.550307
  C      -3.852810     -7.092020      7.975408
  F      -3.490860     -8.169967      8.811956
  H      -5.528321      0.868069      0.338837
  H      -5.665784      0.764031      2.119565
  H      -6.206957     -0.587382      1.108343
  H      -3.299647      0.369085      1.450705
  H      -3.792654     -0.877757      0.293311
  H      -4.688843     -2.096577      2.251739
  H      -2.099121     -1.896311      1.540672
  H      -2.155189     -1.713349      4.580967
  H      -2.041089     -0.260738      3.577633
  H       0.025240     -1.155710      2.470597
  H       0.203351     -0.909772      4.239475
  H      -7.540648     -0.170304      3.334210
  H      -7.234159     -0.582568      5.034758
  H      -8.880185     -0.151449      4.519109
  H      -8.985540     -2.222784      3.096616
  H      -8.735176     -2.598871      4.808893
  H      -6.287573     -2.666702      4.206267
  H      -7.781254     -4.342735      2.325019
  H      -8.851267     -4.819882      4.441975
  H      -7.775735     -6.158788      4.021415
  H      -5.983385     -4.813098      5.502468
  H      -7.441815     -4.182994      6.309208
  H      -0.501908     -2.670733      7.981638
  H       0.750896     -3.869863      8.414965
  H      -0.944176     -4.137650      8.878049
  H       0.148226     -4.043301      5.998134
  H      -0.253531     -5.525709      6.861940
  H      -1.882591     -4.197107      5.222677
  H      -3.817048     -4.664657      7.007166
  H      -1.875615     -7.031172      7.136073
  H      -2.156211     -5.871322      8.438592
  H      -4.541062     -6.450746      8.547956
  H      -4.397716     -7.508079      7.114758
  N      -4.348655     -3.029807      5.084026
  H      -3.964036     -2.319165      5.708141
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.357115649303
  N      -2.754032     -3.483225      2.709269
  C      -2.077120     -4.252648      1.667720
  C      -2.109365     -5.731109      2.014178
  N      -3.452310     -6.103536      2.510493
  C      -4.460709     -6.215281      1.432139
  C      -5.851435     -5.960764      2.004254
  N      -5.805503     -4.781637      2.871563
  Mo     -4.136707     -4.354206      3.893674
  N      -3.536625     -5.740671      5.274878
  C      -2.823589     -6.907109      4.745603
  C      -3.416940     -7.292579      3.395387
  H      -2.927526     -7.778425      5.416436
  H      -1.733800     -6.724194      4.646620
  H      -4.453580     -7.625909      3.543325
  H      -2.854476     -8.119175      2.923653
  H      -6.551255     -5.797379      1.162794
  H      -6.222108     -6.854616      2.544740
  H      -4.232338     -5.442925      0.685381
  H      -4.401039     -7.201581      0.935904
  H      -1.019118     -3.946675      1.575010
  H      -2.545205     -4.068688      0.677925
  H      -1.395348     -5.924350      2.824723
  H      -1.819679     -6.354615      1.148298
  C      -5.438437      0.233020      1.252475
  C      -4.049811     -0.388852      1.310602
  N      -3.965484     -1.375059      2.383444
  C      -2.651134     -2.032886      2.492192
  C      -1.808635     -1.353428      3.588044
  C      -0.312384     -1.517442      3.440126
  F       0.088388     -2.867700      3.590807
  C      -7.986654     -0.696116      4.205276
  C      -8.259999     -2.165077      3.907090
  N      -7.027801     -2.832722      3.512398
  C      -7.128469     -4.259103      3.223061
  C      -7.786343     -5.125303      4.337594
  C      -7.067764     -5.010322      5.668952
  F      -7.187122     -6.208421      6.413965
  C      -0.262042     -3.774396      8.086098
  C      -0.517313     -4.483650      6.753858
  N      -1.867863     -4.249291      6.242074
  C      -2.980517     -5.199418      6.538810
  C      -2.643902     -6.295481      7.559800
  C      -3.899864     -7.041863      7.963399
  F      -3.568497     -8.099586      8.837432
  H      -5.519336      0.929560      0.406498
  H      -5.663915      0.774194      2.182292
  H      -6.206568     -0.545371      1.129046
  H      -3.298664      0.396169      1.504641
  H      -3.789910     -0.824506      0.319394
  H      -4.693832     -2.083940      2.256947
  H      -2.110569     -1.893988      1.528685
  H      -2.137788     -1.718852      4.571075
  H      -2.012909     -0.269393      3.565013
  H       0.032410     -1.197533      2.442612
  H       0.226622     -0.942133      4.208430
  H      -7.560830     -0.188605      3.328076
  H      -7.267029     -0.596746      5.032088
  H      -8.911586     -0.181014      4.499413
  H      -8.984632     -2.253800      3.078347
  H      -8.747964     -2.625343      4.793492
  H      -6.294433     -2.680702      4.218508
  H      -7.773673     -4.358295      2.326161
  H      -8.847433     -4.851537      4.434887
  H      -7.757983     -6.178434      4.017643
  H      -5.986406     -4.826357      5.526052
  H      -7.460752     -4.202843      6.306550
  H      -0.447074     -2.695656      7.982362
  H       0.775958     -3.923943      8.419583
  H      -0.926239     -4.151789      8.877143
  H       0.176667     -4.078450      6.001255
  H      -0.256061     -5.554488      6.860311
  H      -1.849998     -4.189815      5.219192
  H      -3.810237     -4.617191      6.978020
  H      -1.902046     -7.007703      7.172382
  H      -2.205137     -5.831158      8.454362
  H      -4.603275     -6.383824      8.497153
  H      -4.419049     -7.477903      7.096919
  N      -4.383617     -3.017902      5.061574
  H      -3.922240     -2.294338      5.616744
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.359482236724
  N      -2.769671     -3.480235      2.688984
  C      -2.091765     -4.248486      1.650579
  C      -2.109262     -5.723612      2.004812
  N      -3.444131     -6.103414      2.508072
  C      -4.457795     -6.227506      1.439637
  C      -5.843843     -5.981287      2.022311
  N      -5.800997     -4.797605      2.878729
  Mo     -4.136883     -4.351120      3.881874
  N      -3.519653     -5.713897      5.264768
  C      -2.805633     -6.881498      4.747659
  C      -3.397746     -7.281850      3.403002
  H      -2.905721     -7.746221      5.427491
  H      -1.716631     -6.695325      4.646729
  H      -4.431179     -7.622422      3.556489
  H      -2.829655     -8.109295      2.938991
  H      -6.554688     -5.830244      1.188153
  H      -6.200113     -6.874780      2.572722
  H      -4.242634     -5.456027      0.687906
  H      -4.395131     -7.214919      0.945435
  H      -1.037094     -3.934534      1.550331
  H      -2.566224     -4.073280      0.662226
  H      -1.390238     -5.904356      2.814102
  H      -1.815929     -6.349739      1.141837
  C      -5.425383      0.274550      1.289874
  C      -4.038594     -0.351158      1.343276
  N      -3.961878     -1.364685      2.390348
  C      -2.653062     -2.031955      2.480200
  C      -1.792230     -1.362962      3.568085
  C      -0.299865     -1.554067      3.414861
  F       0.079585     -2.909039      3.583392
  C      -8.021844     -0.724531      4.205704
  C      -8.274562     -2.195508      3.900030
  N      -7.030358     -2.850367      3.519731
  C      -7.123599     -4.275314      3.227416
  C      -7.778569     -5.149644      4.336453
  C      -7.073320     -5.033754      5.674024
  F      -7.201656     -6.235834      6.413282
  C      -0.225211     -3.810913      8.086110
  C      -0.495000     -4.511661      6.752443
  N      -1.838456     -4.247030      6.236161
  C      -2.975515     -5.166786      6.526675
  C      -2.678785     -6.252845      7.570131
  C      -3.952825     -6.980927      7.948785
  F      -3.658684     -8.011018      8.868908
  H      -5.493352      1.002096      0.469013
  H      -5.660506      0.783018      2.235531
  H      -6.194101     -0.496188      1.127216
  H      -3.289105      0.429055      1.562445
  H      -3.770383     -0.761434      0.343234
  H      -4.696577     -2.065050      2.253002
  H      -2.120001     -1.892728      1.511859
  H      -2.120473     -1.716026      4.556047
  H      -1.976483     -0.275397      3.539748
  H       0.044751     -1.254372      2.410957
  H       0.252696     -0.976951      4.172067
  H      -7.592098     -0.209173      3.335390
  H      -7.313679     -0.619366      5.041685
  H      -8.956507     -0.221100      4.489902
  H      -8.988928     -2.290363      3.062903
  H      -8.767580     -2.663115      4.779942
  H      -6.306553     -2.696019      4.236904
  H      -7.767738     -4.374883      2.329620
  H      -8.843628     -4.889461      4.429155
  H      -7.737652     -6.201616      4.013667
  H      -5.990518     -4.844749      5.553490
  H      -7.482320     -4.229788      6.306034
  H      -0.380082     -2.727324      7.982587
  H       0.807499     -3.989507      8.422124
  H      -0.901539     -4.170333      8.875184
  H       0.210007     -4.120188      6.002720
  H      -0.259172     -5.588796      6.855234
  H      -1.810883     -4.180528      5.215105
  H      -3.799497     -4.560541      6.941757
  H      -1.932722     -6.978099      7.215465
  H      -2.261802     -5.779912      8.470788
  H      -4.673006     -6.303303      8.433466
  H      -4.441030     -7.443582      7.078282
  N      -4.425491     -3.002707      5.037501
  H      -3.920102     -2.292491      5.575565
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.361014815631
  N      -2.783869     -3.474981      2.674889
  C      -2.103404     -4.243361      1.639866
  C      -2.110626     -5.716322      1.998948
  N      -3.439711     -6.101385      2.507035
  C      -4.457851     -6.233331      1.446412
  C      -5.840004     -5.993340      2.037931
  N      -5.799892     -4.807511      2.888839
  Mo     -4.137620     -4.347152      3.874640
  N      -3.505244     -5.692064      5.257585
  C      -2.793479     -6.862374      4.749227
  C      -3.385410     -7.272442      3.408702
  H      -2.892633     -7.721887      5.435787
  H      -1.704661     -6.676089      4.647100
  H      -4.416437     -7.618144      3.566475
  H      -2.813401     -8.100323      2.950058
  H      -6.559394     -5.850100      1.210001
  H      -6.185216     -6.887413      2.594123
  H      -4.252686     -5.461886      0.691732
  H      -4.393778     -7.220992      0.952647
  H      -1.051273     -3.923513      1.535257
  H      -2.581401     -4.074749      0.652081
  H      -1.388239     -5.888442      2.807348
  H      -1.814471     -6.343766      1.137798
  C      -5.403320      0.311782      1.296704
  C      -4.017817     -0.314941      1.362076
  N      -3.958516     -1.353478      2.385130
  C      -2.655304     -2.028695      2.470122
  C      -1.788962     -1.366152      3.557486
  C      -0.299372     -1.586346      3.419133
  F       0.054585     -2.944570      3.618241
  C      -8.067756     -0.751297      4.207016
  C      -8.297921     -2.225087      3.897640
  N      -7.041989     -2.864834      3.528342
  C      -7.124230     -4.289164      3.236043
  C      -7.773641     -5.170017      4.342932
  C      -7.077994     -5.051958      5.684781
  F      -7.213224     -6.256603      6.420170
  C      -0.185257     -3.846804      8.080648
  C      -0.471278     -4.541433      6.747518
  N      -1.808891     -4.248921      6.230127
  C      -2.966516     -5.141560      6.516653
  C      -2.700740     -6.219259      7.576358
  C      -3.988036     -6.932516      7.937266
  F      -3.724553     -7.935424      8.896423
  H      -5.450793      1.068944      0.501496
  H      -5.661475      0.786401      2.253698
  H      -6.167530     -0.451791      1.086026
  H      -3.274105      0.461100      1.613754
  H      -3.729745     -0.700576      0.357609
  H      -4.696672     -2.046149      2.229102
  H      -2.121503     -1.890684      1.501439
  H      -2.129507     -1.702088      4.547490
  H      -1.951993     -0.275591      3.516244
  H       0.057940     -1.313433      2.412044
  H       0.257985     -1.004468      4.169006
  H      -7.637777     -0.229082      3.341381
  H      -7.368617     -0.637803      5.049429
  H      -9.011697     -0.260720      4.483245
  H      -9.004526     -2.328812      3.054921
  H      -8.791582     -2.699599      4.773577
  H      -6.325435     -2.704531      4.252599
  H      -7.768078     -4.392466      2.338342
  H      -8.841914     -4.922116      4.432848
  H      -7.721458     -6.221181      4.019070
  H      -5.994595     -4.859914      5.579811
  H      -7.499247     -4.250443      6.311880
  H      -0.312383     -2.759715      7.975901
  H       0.842633     -4.051327      8.416805
  H      -0.870319     -4.188048      8.870057
  H       0.241727     -4.164597      5.997871
  H      -0.259992     -5.623832      6.848178
  H      -1.775622     -4.175066      5.210629
  H      -3.782792     -4.513883      6.913609
  H      -1.953387     -6.954648      7.245622
  H      -2.299016     -5.739393      8.480325
  H      -4.720550     -6.239349      8.379644
  H      -4.451611     -7.420225      7.067201
  N      -4.456731     -2.991747      5.020424
  H      -3.889185     -2.282346      5.497749
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.362226570841
  N      -2.798788     -3.473616      2.653222
  C      -2.118335     -4.243127      1.620467
  C      -2.110752     -5.712796      1.989456
  N      -3.432502     -6.104190      2.506138
  C      -4.455057     -6.248947      1.454415
  C      -5.832950     -6.015246      2.054059
  N      -5.797439     -4.824091      2.895166
  Mo     -4.137720     -4.343671      3.861772
  N      -3.488084     -5.665050      5.248733
  C      -2.778464     -6.840065      4.753387
  C      -3.368491     -7.264614      3.418253
  H      -2.877533     -7.691952      5.449461
  H      -1.689754     -6.654129      4.650897
  H      -4.396619     -7.616658      3.580711
  H      -2.790818     -8.093393      2.967998
  H      -6.560873     -5.883781      1.231916
  H      -6.165964     -6.908265      2.619109
  H      -4.261043     -5.479715      0.694338
  H      -4.388343     -7.238362      0.964205
  H      -1.069671     -3.915668      1.507653
  H      -2.603098     -4.084482      0.634371
  H      -1.383143     -5.871979      2.796138
  H      -1.811800     -6.343510      1.131491
  C      -5.405157      0.355381      1.389797
  C      -4.017380     -0.268559      1.427240
  N      -3.953945     -1.345895      2.408071
  C      -2.654948     -2.028940      2.461749
  C      -1.766214     -1.383331      3.540560
  C      -0.283598     -1.642651      3.399048
  F       0.037459     -3.006492      3.621576
  C      -8.107101     -0.769698      4.144688
  C      -8.320448     -2.251471      3.862276
  N      -7.055428     -2.883780      3.510760
  C      -7.124967     -4.311300      3.236034
  C      -7.768189     -5.191381      4.347398
  C      -7.084660     -5.062395      5.693937
  F      -7.230090     -6.264320      6.433670
  C      -0.143139     -3.877238      8.073801
  C      -0.444384     -4.567337      6.742172
  N      -1.774888     -4.246780      6.221377
  C      -2.954443     -5.109152      6.503853
  C      -2.721737     -6.176311      7.581164
  C      -4.022712     -6.872422      7.924952
  F      -3.793519     -7.841875      8.927663
  H      -5.452463      1.152870      0.634819
  H      -5.667389      0.780192      2.368965
  H      -6.166589     -0.398282      1.136559
  H      -3.276201      0.500107      1.707901
  H      -3.729338     -0.612743      0.407590
  H      -4.696347     -2.030200      2.235916
  H      -2.133103     -1.885481      1.486795
  H      -2.109383     -1.702834      4.535398
  H      -1.900744     -0.289109      3.491992
  H       0.075670     -1.397329      2.385550
  H       0.291914     -1.062213      4.136082
  H      -7.679988     -0.259045      3.270416
  H      -7.412064     -0.633104      4.987104
  H      -9.057263     -0.283799      4.408262
  H      -9.022887     -2.378869      3.019203
  H      -8.812309     -2.715002      4.745238
  H      -6.343965     -2.707227      4.237562
  H      -7.767685     -4.428961      2.339283
  H      -8.839911     -4.956264      4.431944
  H      -7.703623     -6.243878      4.029777
  H      -6.000555     -4.869516      5.605961
  H      -7.518777     -4.258512      6.309046
  H      -0.241105     -2.787372      7.965721
  H       0.878768     -4.107979      8.411732
  H      -0.837680     -4.197880      8.863536
  H       0.277357     -4.207389      5.992718
  H      -0.259833     -5.654610      6.842561
  H      -1.733743     -4.165415      5.203305
  H      -3.760980     -4.457774      6.880572
  H      -1.974585     -6.922740      7.275218
  H      -2.334712     -5.688281      8.487306
  H      -4.766644     -6.162401      8.318960
  H      -4.460540     -7.390039      7.059018
  N      -4.490527     -2.977127      4.993417
  H      -3.907031     -2.286562      5.483750
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.363059124188
  N      -2.812730     -3.463239      2.642161
  C      -2.127113     -4.234546      1.614323
  C      -2.110664     -5.702141      1.987579
  N      -3.428502     -6.098636      2.506264
  C      -4.454106     -6.248225      1.459697
  C      -5.829720     -6.021255      2.065453
  N      -5.799088     -4.830768      2.907194
  Mo     -4.139000     -4.337308      3.856912
  N      -3.473365     -5.644512      5.243168
  C      -2.768700     -6.824039      4.754211
  C      -3.358591     -7.254193      3.422078
  H      -2.870343     -7.671918      5.454871
  H      -1.679506     -6.641026      4.652317
  H      -4.384863     -7.610448      3.586920
  H      -2.777329     -8.082516      2.975410
  H      -6.563221     -5.893760      1.247875
  H      -6.154242     -6.916660      2.631554
  H      -4.267387     -5.477524      0.699137
  H      -4.385681     -7.236814      0.967914
  H      -1.080754     -3.901276      1.499736
  H      -2.612838     -4.082764      0.627685
  H      -1.381626     -5.853520      2.794716
  H      -1.807634     -6.333444      1.131397
  C      -5.375123      0.395249      1.377886
  C      -3.988722     -0.229409      1.435718
  N      -3.948144     -1.328897      2.392738
  C      -2.655991     -2.021203      2.446975
  C      -1.762997     -1.377623      3.522973
  C      -0.286162     -1.678359      3.407549
  F      -0.002456     -3.042601      3.679113
  C      -8.165585     -0.801118      4.149011
  C      -8.352102     -2.286478      3.866876
  N      -7.075690     -2.898770      3.518836
  C      -7.130895     -4.326179      3.246074
  C      -7.765743     -5.211517      4.357720
  C      -7.092337     -5.076902      5.708583
  F      -7.245740     -6.278965      6.447743
  C      -0.101357     -3.918694      8.071059
  C      -0.418006     -4.601002      6.739536
  N      -1.742247     -4.253215      6.218323
  C      -2.940912     -5.088333      6.495945
  C      -2.737036     -6.148035      7.585775
  C      -4.049945     -6.827813      7.915457
  F      -3.851538     -7.766580      8.954323
  H      -5.400490      1.218103      0.649397
  H      -5.666009      0.787587      2.362251
  H      -6.128105     -0.349018      1.076263
  H      -3.255440      0.533406      1.751074
  H      -3.676072     -0.550397      0.415582
  H      -4.692892     -2.004295      2.197893
  H      -2.131977     -1.884858      1.471521
  H      -2.125993     -1.665821      4.520646
  H      -1.867636     -0.281525      3.448584
  H       0.091299     -1.476628      2.391089
  H       0.295838     -1.089553      4.132538
  H      -7.745934     -0.283701      3.275772
  H      -7.474661     -0.652307      4.992723
  H      -9.124616     -0.331361      4.410111
  H      -9.051041     -2.426813      3.022955
  H      -8.836938     -2.757674      4.749815
  H      -6.367830     -2.712997      4.247596
  H      -7.773462     -4.451042      2.350245
  H      -8.840684     -4.989697      4.438537
  H      -7.687756     -6.263554      4.041417
  H      -6.007922     -4.883270      5.632418
  H      -7.537101     -4.273386      6.316431
  H      -0.173057     -2.826759      7.962846
  H       0.915075     -4.173581      8.408499
  H      -0.802707     -4.222578      8.861339
  H       0.310241     -4.255515      5.989805
  H      -0.259235     -5.692453      6.837035
  H      -1.696060     -4.160551      5.201735
  H      -3.736473     -4.415767      6.857544
  H      -1.992623     -6.904280      7.297857
  H      -2.360212     -5.654986      8.493540
  H      -4.801572     -6.103716      8.266763
  H      -4.466669     -7.372032      7.055570
  N      -4.514767     -2.966870      4.981634
  H      -3.901767     -2.283160      5.448506
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.363847137041
  N      -2.824111     -3.454377      2.625185
  C      -2.133820     -4.229717      1.603065
  C      -2.105201     -5.694216      1.986688
  N      -3.418818     -6.096589      2.508820
  C      -4.446118     -6.254977      1.466573
  C      -5.820463     -6.034488      2.075562
  N      -5.797315     -4.842829      2.916490
  Mo     -4.137400     -4.329521      3.848163
  N      -3.455066     -5.618955      5.238023
  C      -2.755219     -6.805290      4.760225
  C      -3.342499     -7.244914      3.431189
  H      -2.862033     -7.646827      5.467788
  H      -1.665191     -6.626312      4.661178
  H      -4.366706     -7.606246      3.597568
  H      -2.755963     -8.072974      2.990858
  H      -6.557680     -5.913041      1.260654
  H      -6.137371     -6.931283      2.643723
  H      -4.266064     -5.484718      0.703862
  H      -4.374434     -7.243936      0.975960
  H      -1.090474     -3.889322      1.484180
  H      -2.621904     -4.088908      0.616026
  H      -1.374726     -5.833192      2.794902
  H      -1.796767     -6.328502      1.134603
  C      -5.375286      0.435480      1.452550
  C      -3.986081     -0.184538      1.487688
  N      -3.941614     -1.314490      2.407807
  C      -2.654667     -2.014735      2.430653
  C      -1.734887     -1.380824      3.488941
  C      -0.265740     -1.711559      3.357353
  F      -0.002058     -3.076776      3.647979
  C      -8.219070     -0.827468      4.099899
  C      -8.382077     -2.320495      3.844681
  N      -7.096589     -2.918476      3.504515
  C      -7.135093     -4.348658      3.247810
  C      -7.762707     -5.232324      4.364753
  C      -7.105002     -5.081567      5.721516
  F      -7.273180     -6.276642      6.469702
  C      -0.059968     -3.972228      8.080857
  C      -0.389740     -4.644738      6.748090
  N      -1.702652     -4.262483      6.221077
  C      -2.925418     -5.061916      6.489645
  C      -2.760949     -6.112176      7.594801
  C      -4.090241     -6.767203      7.907064
  F      -3.932630     -7.668925      8.985812
  H      -5.403762      1.287221      0.758192
  H      -5.668978      0.787151      2.451239
  H      -6.124085     -0.299765      1.120167
  H      -3.255347      0.570832      1.825715
  H      -3.674666     -0.471231      0.456884
  H      -4.690066     -1.981158      2.198662
  H      -2.147868     -1.879569      1.445356
  H      -2.090825     -1.650929      4.494436
  H      -1.817713     -0.283595      3.403997
  H       0.100851     -1.535478      2.332325
  H       0.338178     -1.122414      4.063580
  H      -7.811167     -0.319210      3.215936
  H      -7.527338     -0.652807      4.937902
  H      -9.184481     -0.368139      4.355959
  H      -9.080523     -2.487370      3.005307
  H      -8.857013     -2.783857      4.737156
  H      -6.391079     -2.715673      4.231229
  H      -7.775426     -4.490315      2.353024
  H      -8.841285     -5.025284      4.436971
  H      -7.668352     -6.285686      4.057380
  H      -6.019830     -4.890858      5.659967
  H      -7.561320     -4.272070      6.312520
  H      -0.099564     -2.878697      7.972331
  H       0.947668     -4.255874      8.421976
  H      -0.772256     -4.255806      8.868805
  H       0.349638     -4.318734      6.000921
  H      -0.264062     -5.740447      6.843879
  H      -1.647396     -4.156220      5.206186
  H      -3.706933     -4.363455      6.831378
  H      -2.023177     -6.882645      7.328782
  H      -2.394712     -5.614072      8.504107
  H      -4.846013     -6.024884      8.206990
  H      -4.484913     -7.341377      7.056405
  N      -4.536895     -2.953343      4.960657
  H      -3.909280     -2.278392      5.423520
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.364583428557
  N      -2.839533     -3.443362      2.607736
  C      -2.142180     -4.222998      1.591904
  C      -2.102791     -5.684898      1.984904
  N      -3.413045     -6.094285      2.510040
  C      -4.441839     -6.261521      1.470739
  C      -5.816316     -6.049033      2.081785
  N      -5.802139     -4.857455      2.925102
  Mo     -4.140556     -4.322779      3.838767
  N      -3.437613     -5.596423      5.232235
  C      -2.743033     -6.789873      4.763460
  C      -3.329475     -7.237521      3.437229
  H      -2.854948     -7.625841      5.477062
  H      -1.652167     -6.615556      4.666309
  H      -4.351607     -7.603975      3.605423
  H      -2.738170     -8.064469      3.000856
  H      -6.555367     -5.931958      1.268055
  H      -6.126940     -6.948268      2.649761
  H      -4.267874     -5.491138      0.706628
  H      -4.365569     -7.250613      0.980922
  H      -1.101369     -3.876391      1.471411
  H      -2.630267     -4.092232      0.603511
  H      -1.371650     -5.812484      2.794551
  H      -1.788691     -6.321640      1.136599
  C      -5.360488      0.482664      1.501627
  C      -3.970364     -0.136067      1.527356
  N      -3.933735     -1.292796      2.413811
  C      -2.654568     -2.005481      2.415925
  C      -1.717056     -1.387817      3.468570
  C      -0.256228     -1.753717      3.338667
  F      -0.020887     -3.121191      3.648478
  C      -8.272304     -0.856440      4.058072
  C      -8.414818     -2.356282      3.831366
  N      -7.122772     -2.941912      3.493688
  C      -7.146221     -4.374909      3.250836
  C      -7.765776     -5.256374      4.374014
  C      -7.123141     -5.086360      5.735992
  F      -7.306150     -6.271460      6.497022
  C      -0.016602     -4.016734      8.082224
  C      -0.359968     -4.680779      6.749108
  N      -1.663749     -4.269565      6.219556
  C      -2.906393     -5.038023      6.482132
  C      -2.773932     -6.078122      7.601100
  C      -4.116602     -6.709524      7.903098
  F      -3.992308     -7.576130      9.015544
  H      -5.385529      1.358614      0.837798
  H      -5.663738      0.798515      2.509431
  H      -6.104255     -0.242711      1.137637
  H      -3.242335      0.609610      1.891403
  H      -3.653087     -0.392770      0.490350
  H      -4.686107     -1.947903      2.183458
  H      -2.156524     -1.871384      1.425378
  H      -2.079021     -1.641695      4.476556
  H      -1.772912     -0.289474      3.375479
  H       0.112189     -1.601461      2.310526
  H       0.362858     -1.169077      4.035326
  H      -7.878590     -0.358935      3.161536
  H      -7.576508     -0.656353      4.887055
  H      -9.242285     -0.405949      4.312921
  H      -9.115324     -2.548879      2.999319
  H      -8.877703     -2.810429      4.734938
  H      -6.417122     -2.724365      4.216256
  H      -7.784732     -4.532377      2.357600
  H      -8.847866     -5.064424      4.437460
  H      -7.653823     -6.311042      4.076816
  H      -6.037310     -4.899910      5.684060
  H      -7.587989     -4.268595      6.308469
  H      -0.030370     -2.922481      7.973883
  H       0.984273     -4.323344      8.423986
  H      -0.735419     -4.283965      8.869955
  H       0.387192     -4.372106      6.002220
  H      -0.262746     -5.779409      6.843398
  H      -1.603077     -4.148463      5.207540
  H      -3.674280     -4.317509      6.807573
  H      -2.044341     -6.862308      7.353006
  H      -2.413269     -5.574745      8.509723
  H      -4.872224     -5.951134      8.159354
  H      -4.496653     -7.310411      7.064336
  N      -4.556676     -2.942949      4.942236
  H      -3.928479     -2.266475      5.404159
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.365330939504
  N      -2.853492     -3.432301      2.591089
  C      -2.149235     -4.216768      1.581284
  C      -2.099716     -5.676375      1.984021
  N      -3.406851     -6.092944      2.512562
  C      -4.436728     -6.270100      1.475372
  C      -5.812443     -6.065159      2.086936
  N      -5.807817     -4.873543      2.933046
  Mo     -4.144041     -4.316285      3.829891
  N      -3.419972     -5.575322      5.227851
  C      -2.729776     -6.775817      4.768192
  C      -3.315259     -7.231811      3.444137
  H      -2.846886     -7.606078      5.487782
  H      -1.638141     -6.605847      4.673171
  H      -4.335149     -7.603679      3.613985
  H      -2.719146     -8.057017      3.010881
  H      -6.551480     -5.951808      1.272793
  H      -6.118673     -6.966511      2.654151
  H      -4.268037     -5.500413      0.709343
  H      -4.355223     -7.259760      0.987538
  H      -1.110643     -3.865073      1.459149
  H      -2.637037     -4.095771      0.591559
  H      -1.368067     -5.792944      2.794854
  H      -1.780474     -6.315686      1.139545
  C      -5.348701      0.527531      1.559779
  C      -3.958087     -0.091050      1.570064
  N      -3.924779     -1.270191      2.426886
  C      -2.653809     -1.995690      2.402534
  C      -1.694135     -1.396064      3.446490
  C      -0.240095     -1.781567      3.300068
  F      -0.017341     -3.152597      3.607229
  C      -8.322503     -0.885165      4.012050
  C      -8.446280     -2.391186      3.816923
  N      -7.149062     -2.966431      3.481392
  C      -7.158137     -4.402176      3.252386
  C      -7.772025     -5.279218      4.381979
  C      -7.146277     -5.085699      5.749034
  F      -7.347572     -6.256130      6.527774
  C       0.022696     -4.063627      8.090317
  C      -0.333110     -4.718994      6.756486
  N      -1.625783     -4.278170      6.223198
  C      -2.887306     -5.015904      6.477396
  C      -2.787245     -6.046540      7.608517
  C      -4.143101     -6.654123      7.899177
  F      -4.051835     -7.490241      9.038353
  H      -5.374158      1.423152      0.922896
  H      -5.654735      0.812362      2.575962
  H      -6.090272     -0.188251      1.173221
  H      -3.229896      0.644919      1.952457
  H      -3.641638     -0.322300      0.526874
  H      -4.682001     -1.913658      2.180438
  H      -2.169426     -1.861274      1.404927
  H      -2.050165     -1.647454      4.457297
  H      -1.733486     -0.296654      3.357119
  H       0.118855     -1.634782      2.267925
  H       0.394814     -1.205844      3.989663
  H      -7.943220     -0.401187      3.101885
  H      -7.622040     -0.658812      4.830262
  H      -9.296058     -0.442070      4.266071
  H      -9.148866     -2.609992      2.993296
  H      -8.897476     -2.833542      4.732202
  H      -6.443562     -2.735545      4.199616
  H      -7.793687     -4.575388      2.360155
  H      -8.857319     -5.101909      4.434478
  H      -7.641864     -6.335323      4.097426
  H      -6.059491     -4.906389      5.705651
  H      -7.616999     -4.256000      6.298877
  H       0.033689     -2.969301      7.982587
  H       1.016328     -4.392117      8.433104
  H      -0.702409     -4.315396      8.877176
  H       0.422492     -4.428674      6.010695
  H      -0.263993     -5.819742      6.850188
  H      -1.559057     -4.140356      5.214003
  H      -3.642301     -4.275365      6.787258
  H      -2.066867     -6.844483      7.377925
  H      -2.431677     -5.539295      8.516877
  H      -4.895522     -5.881138      8.118271
  H      -4.512375     -7.275842      7.070911
  N      -4.572146     -2.933816      4.925368
  H      -3.945685     -2.246315      5.374096
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.366062594064
  N      -2.868608     -3.420834      2.576679
  C      -2.158904     -4.209279      1.570827
  C      -2.099675     -5.667240      1.980873
  N      -3.403078     -6.091835      2.514608
  C      -4.435300     -6.279403      1.480419
  C      -5.811996     -6.082721      2.093806
  N      -5.816194     -4.891128      2.942720
  Mo     -4.149062     -4.311558      3.822891
  N      -3.400578     -5.557756      5.223419
  C      -2.714301     -6.764304      4.770452
  C      -3.301069     -7.227865      3.448989
  H      -2.834436     -7.589653      5.495400
  H      -1.622234     -6.597697      4.675460
  H      -4.318253     -7.605768      3.621929
  H      -2.700728     -8.050341      3.016206
  H      -6.551014     -5.972615      1.279224
  H      -6.113941     -6.986234      2.660160
  H      -4.272917     -5.510450      0.712238
  H      -4.348346     -7.269694      0.994746
  H      -1.122334     -3.853576      1.446205
  H      -2.647534     -4.096177      0.580611
  H      -1.366224     -5.774802      2.791316
  H      -1.777219     -6.307978      1.138627
  C      -5.333668      0.571190      1.601657
  C      -3.944041     -0.050266      1.601503
  N      -3.917773     -1.246693      2.434944
  C      -2.654849     -1.984848      2.391577
  C      -1.681727     -1.400144      3.433147
  C      -0.232992     -1.804148      3.287352
  F      -0.024415     -3.175873      3.605098
  C      -8.367053     -0.910254      3.962037
  C      -8.475716     -2.421642      3.802759
  N      -7.174621     -2.990383      3.471491
  C      -7.171990     -4.428971      3.256178
  C      -7.782120     -5.300439      4.392215
  C      -7.173031     -5.082979      5.763609
  F      -7.395309     -6.235721      6.562280
  C       0.066795     -4.110695      8.093798
  C      -0.303666     -4.757007      6.759724
  N      -1.586176     -4.288300      6.225631
  C      -2.864211     -4.997687      6.472535
  C      -2.793058     -6.019132      7.614144
  C      -4.160418     -6.604936      7.894582
  F      -4.097521     -7.417441      9.053215
  H      -5.356929      1.481645      0.986146
  H      -5.642632      0.832162      2.623499
  H      -6.074653     -0.135081      1.196851
  H      -3.214583      0.675902      1.999448
  H      -3.627262     -0.262267      0.554398
  H      -4.679170     -1.878841      2.172529
  H      -2.179226     -1.850528      1.389554
  H      -2.041478     -1.646019      4.444086
  H      -1.704370     -0.300158      3.343898
  H       0.126844     -1.669172      2.253951
  H       0.409560     -1.231727      3.972532
  H      -7.999683     -0.444215      3.037442
  H      -7.662686     -0.657042      4.769020
  H      -9.343271     -0.471239      4.213041
  H      -9.179658     -2.666558      2.987741
  H      -8.917578     -2.848338      4.729969
  H      -6.469520     -2.747596      4.185952
  H      -7.804209     -4.616181      2.364562
  H      -8.870112     -5.136227      4.433424
  H      -7.634902     -6.357932      4.121090
  H      -6.084892     -4.913560      5.727125
  H      -7.645565     -4.239023      6.289442
  H       0.099558     -3.016620      7.987671
  H       1.054531     -4.458868      8.434559
  H      -0.661589     -4.349439      8.881538
  H       0.458302     -4.484148      6.013576
  H      -0.260089     -5.859121      6.852658
  H      -1.515413     -4.131837      5.220104
  H      -3.606979     -4.239663      6.769227
  H      -2.081915     -6.829967      7.399852
  H      -2.441493     -5.508524      8.522130
  H      -4.907917     -5.819731      8.085486
  H      -4.522926     -7.241444      7.074603
  N      -4.584624     -2.928317      4.914091
  H      -3.972945     -2.223074      5.355844
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.366723647096
  N      -2.882058     -3.410860      2.563683
  C      -2.167949     -4.202438      1.560581
  C      -2.098511     -5.659063      1.977440
  N      -3.397633     -6.092060      2.517627
  C      -4.432365     -6.291835      1.486875
  C      -5.810245     -6.102854      2.102038
  N      -5.823118     -4.910032      2.951700
  Mo     -4.153289     -4.308092      3.816913
  N      -3.380068     -5.541295      5.219778
  C      -2.695383     -6.752503      4.773652
  C      -3.283350     -7.225099      3.454931
  H      -2.816301     -7.572773      5.504328
  H      -1.603297     -6.587052      4.677825
  H      -4.297217     -7.610074      3.631663
  H      -2.678325     -8.044089      3.022104
  H      -6.548980     -5.997120      1.286602
  H      -6.108050     -7.007654      2.668714
  H      -4.276773     -5.524835      0.715345
  H      -4.339494     -7.283418      1.004992
  H      -1.133355     -3.842703      1.432446
  H      -2.658381     -4.096834      0.570489
  H      -1.362363     -5.758028      2.786449
  H      -1.773865     -6.300916      1.136891
  C      -5.324433      0.611914      1.656440
  C      -3.937346     -0.015407      1.636277
  N      -3.912704     -1.225974      2.449940
  C      -2.657182     -1.975271      2.382369
  C      -1.666686     -1.405454      3.416959
  C      -0.222071     -1.817590      3.256611
  F      -0.017462     -3.191149      3.570312
  C      -8.403410     -0.933818      3.910749
  C      -8.499991     -2.449244      3.785904
  N      -7.195816     -3.013981      3.461099
  C      -7.183587     -4.454933      3.258312
  C      -7.793820     -5.319198      4.399853
  C      -7.202639     -5.076205      5.775057
  F      -7.449413     -6.207541      6.595843
  C       0.106258     -4.158837      8.102980
  C      -0.277984     -4.795677      6.768255
  N      -1.548342     -4.298416      6.232377
  C      -2.841993     -4.979797      6.469486
  C      -2.802011     -5.991775      7.620973
  C      -4.181117     -6.556352      7.887022
  F      -4.147557     -7.351046      9.059258
  H      -5.348372      1.533790      1.058455
  H      -5.626616      0.854457      2.684920
  H      -6.070353     -0.084158      1.243240
  H      -3.202008      0.700529      2.041313
  H      -3.629070     -0.211984      0.583807
  H      -4.679235     -1.847740      2.177872
  H      -2.194866     -1.839509      1.374406
  H      -2.020106     -1.654993      4.429165
  H      -1.680638     -0.304702      3.335264
  H       0.129491     -1.682665      2.220467
  H       0.429882     -1.250686      3.937383
  H      -8.045436     -0.486263      2.973220
  H      -7.696254     -0.656131      4.707168
  H      -9.381637     -0.497157      4.157770
  H      -9.203882     -2.717678      2.978366
  H      -8.935540     -2.859705      4.723298
  H      -6.492676     -2.761913      4.173617
  H      -7.811500     -4.654168      2.366350
  H      -8.883957     -5.166287      4.428229
  H      -7.631060     -6.378139      4.143521
  H      -6.112948     -4.919399      5.746615
  H      -7.673904     -4.215566      6.274151
  H       0.160698     -3.065496      7.998778
  H       1.087353     -4.526736      8.442199
  H      -0.625805     -4.384819      8.890827
  H       0.491174     -4.541274      6.022748
  H      -0.259664     -5.898437      6.861314
  H      -1.472343     -4.122481      5.230750
  H      -3.573712     -4.205679      6.752198
  H      -2.099917     -6.815103      7.425054
  H      -2.456741     -5.477884      8.529444
  H      -4.922567     -5.759960      8.053725
  H      -4.537161     -7.202511      7.071786
  N      -4.595231     -2.925052      4.904530
  H      -3.996706     -2.195146      5.323224
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.367304850301
  N      -2.895349     -3.400910      2.553361
  C      -2.178927     -4.194074      1.550484
  C      -2.098516     -5.649736      1.971974
  N      -3.392266     -6.091857      2.520690
  C      -4.430852     -6.304563      1.494951
  C      -5.809052     -6.123609      2.114010
  N      -5.829468     -4.928530      2.962359
  Mo     -4.156556     -4.305846      3.813678
  N      -3.356354     -5.527213      5.216283
  C      -2.672082     -6.741413      4.774857
  C      -3.263179     -7.222709      3.459691
  H      -2.790532     -7.557349      5.510922
  H      -1.580484     -6.575227      4.675732
  H      -4.273085     -7.615536      3.641902
  H      -2.653871     -8.037320      3.024648
  H      -6.548617     -6.023371      1.298530
  H      -6.101507     -7.029194      2.682396
  H      -4.283605     -5.539862      0.719494
  H      -4.332091     -7.297636      1.017336
  H      -1.146559     -3.830325      1.416947
  H      -2.673364     -4.094734      0.561782
  H      -1.357905     -5.741259      2.777726
  H      -1.773587     -6.291657      1.131572
  C      -5.317994      0.649082      1.702002
  C      -3.935228      0.013013      1.661398
  N      -3.912248     -1.207081      2.461772
  C      -2.662690     -1.965269      2.374934
  C      -1.660733     -1.406345      3.405504
  C      -0.219628     -1.828547      3.242472
  F      -0.022851     -3.201951      3.562827
  C      -8.434754     -0.952694      3.855093
  C      -8.520754     -2.471177      3.765877
  N      -7.213416     -3.033833      3.451125
  C      -7.193711     -4.477221      3.261234
  C      -7.807224     -5.333015      4.407715
  C      -7.233492     -5.066100      5.786025
  F      -7.507830     -6.174018      6.628580
  C       0.148313     -4.211913      8.111821
  C      -0.250702     -4.836572      6.775520
  N      -1.508586     -4.310224      6.239918
  C      -2.816327     -4.964756      6.466844
  C      -2.805700     -5.967653      7.626898
  C      -4.195409     -6.512788      7.878712
  F      -4.187448     -7.296310      9.058976
  H      -5.342144      1.577851      1.114915
  H      -5.609101      0.881263      2.736191
  H      -6.072199     -0.037642      1.288154
  H      -3.191571      0.719265      2.067880
  H      -3.638248     -0.174176      0.604148
  H      -4.683331     -1.820432      2.183089
  H      -2.211028     -1.828287      1.362469
  H      -2.014229     -1.655116      4.417879
  H      -1.665350     -0.305251      3.326690
  H       0.130623     -1.700355      2.205063
  H       0.437450     -1.263123      3.919542
  H      -8.084288     -0.525409      2.905113
  H      -7.725943     -0.650743      4.641196
  H      -9.414937     -0.517223      4.096444
  H      -9.223005     -2.762408      2.964842
  H      -8.952835     -2.863845      4.712355
  H      -6.513545     -2.773148      4.163300
  H      -7.816660     -4.686691      2.368141
  H      -8.898869     -5.188563      4.423039
  H      -7.631974     -6.393539      4.166338
  H      -6.141926     -4.925088      5.766244
  H      -7.698955     -4.187455      6.258329
  H       0.223853     -3.119451      8.011837
  H       1.122785     -4.599951      8.447731
  H      -0.586639     -4.427149      8.899870
  H       0.525075     -4.600019      6.030682
  H      -0.257227     -5.939513      6.867463
  H      -1.427793     -4.112858      5.243063
  H      -3.537604     -4.176203      6.736666
  H      -2.112408     -6.802465      7.448635
  H      -2.466358     -5.450550      8.535815
  H      -4.929831     -5.706430      8.027618
  H      -4.547075     -7.163488      7.065165
  N      -4.602280     -2.924684      4.901385
  H      -4.027196     -2.165845      5.300449
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.367764860853
  N      -2.906586     -3.393277      2.544913
  C      -2.190187     -4.186852      1.540089
  C      -2.098252     -5.641884      1.965484
  N      -3.385891     -6.092734      2.524851
  C      -4.429246     -6.319530      1.505468
  C      -5.807197     -6.144928      2.129711
  N      -5.833979     -4.945054      2.972778
  Mo     -4.157681     -4.304776      3.812242
  N      -3.330391     -5.514162      5.213838
  C      -2.645471     -6.730269      4.776534
  C      -3.240714     -7.221175      3.465677
  H      -2.758679     -7.541704      5.518524
  H      -1.554785     -6.561724      4.672060
  H      -4.246300     -7.621959      3.654704
  H      -2.627566     -8.031286      3.027752
  H      -6.548483     -6.052491      1.314702
  H      -6.093459     -7.049762      2.702563
  H      -4.291085     -5.558576      0.724620
  H      -4.325092     -7.314949      1.033921
  H      -1.160246     -3.818938      1.399069
  H      -2.690821     -4.093258      0.553957
  H      -1.351569     -5.726476      2.766339
  H      -1.774963     -6.283693      1.124403
  C      -5.320347      0.679865      1.759865
  C      -3.942957      0.033876      1.689540
  N      -3.915460     -1.193115      2.480220
  C      -2.670020     -1.957143      2.370825
  C      -1.654593     -1.408794      3.394679
  C      -0.216375     -1.835946      3.219687
  F      -0.022695     -3.210284      3.537038
  C      -8.461656     -0.965015      3.792958
  C      -8.539025     -2.485975      3.737932
  N      -7.228281     -3.048126      3.437460
  C      -7.201624     -4.493810      3.260137
  C      -7.820721     -5.342582      4.409558
  C      -7.265735     -5.053733      5.791671
  F      -7.565759     -6.139485      6.653716
  C       0.188474     -4.266759      8.125287
  C      -0.224392     -4.878031      6.786468
  N      -1.468308     -4.321472      6.250722
  C      -2.789297     -4.949976      6.465831
  C      -2.807397     -5.944604      7.633578
  C      -4.207335     -6.470372      7.872340
  F      -4.221650     -7.249986      9.054974
  H      -5.348708      1.612420      1.179105
  H      -5.591007      0.907057      2.801012
  H      -6.087230      0.001449      1.355448
  H      -3.187144      0.730967      2.089389
  H      -3.665743     -0.147111      0.625866
  H      -4.691265     -1.800468      2.200869
  H      -2.231890     -1.816376      1.353151
  H      -2.002129     -1.662513      4.407876
  H      -1.654760     -0.307164      3.323263
  H       0.127260     -1.707154      2.180174
  H       0.447317     -1.273959      3.893219
  H      -8.116484     -0.557615      2.831875
  H      -7.752467     -0.640544      4.570065
  H      -9.443691     -0.529941      4.027358
  H      -9.237446     -2.798226      2.941218
  H      -8.971348     -2.860760      4.691519
  H      -6.534263     -2.780286      4.152071
  H      -7.817593     -4.711845      2.364117
  H      -8.913784     -5.207193      4.412177
  H      -7.632778     -6.403788      4.180424
  H      -6.173273     -4.924568      5.783178
  H      -7.724829     -4.158683      6.239655
  H       0.285932     -3.175405      8.030445
  H       1.155313     -4.676075      8.458592
  H      -0.550605     -4.471336      8.912299
  H       0.559147     -4.660010      6.043524
  H      -0.256148     -5.980812      6.877443
  H      -1.381855     -4.101774      5.259110
  H      -3.501104     -4.148202      6.722832
  H      -2.123409     -6.790528      7.471513
  H      -2.472501     -5.424886      8.542689
  H      -4.932734     -5.653910      8.010849
  H      -4.558100     -7.119453      7.057073
  N      -4.605152     -2.926396      4.901511
  H      -4.052715     -2.132012      5.264722
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.366346546255
  N      -2.915056     -3.378207      2.551550
  C      -2.194621     -4.172474      1.547265
  C      -2.095617     -5.627784      1.971564
  N      -3.380476     -6.085469      2.532928
  C      -4.423377     -6.316999      1.514656
  C      -5.801580     -6.148457      2.140068
  N      -5.834401     -4.949242      2.984612
  Mo     -4.158317     -4.300140      3.819203
  N      -3.309248     -5.506618      5.214789
  C      -2.628292     -6.724873      4.776369
  C      -3.227348     -7.215653      3.468456
  H      -2.740343     -7.534595      5.519178
  H      -1.537801     -6.558709      4.668330
  H      -4.230270     -7.619365      3.660476
  H      -2.613353     -8.021691      3.024196
  H      -6.541297     -6.057556      1.324431
  H      -6.084990     -7.054851      2.710612
  H      -4.288946     -5.556100      0.734636
  H      -4.313937     -7.312048      1.043391
  H      -1.166394     -3.801564      1.404239
  H      -2.696461     -4.082353      0.562003
  H      -1.347626     -5.709893      2.770239
  H      -1.771104     -6.267374      1.129211
  C      -5.323165      0.665999      1.739494
  C      -3.948214      0.021554      1.673674
  N      -3.928134     -1.186063      2.472656
  C      -2.684037     -1.943321      2.367961
  C      -1.678900     -1.385912      3.388241
  C      -0.242700     -1.805399      3.223374
  F      -0.041329     -3.173398      3.557225
  C      -8.461581     -0.972658      3.769594
  C      -8.538184     -2.484478      3.726301
  N      -7.225804     -3.049497      3.437210
  C      -7.203451     -4.493107      3.261993
  C      -7.839655     -5.331499      4.410199
  C      -7.302441     -5.032216      5.796166
  F      -7.636173     -6.097987      6.673246
  C       0.237199     -4.329461      8.135338
  C      -0.198427     -4.923675      6.794434
  N      -1.433124     -4.340781      6.272010
  C      -2.763068     -4.949747      6.470973
  C      -2.801124     -5.942932      7.636496
  C      -4.205304     -6.457712      7.863363
  F      -4.233763     -7.240407      9.034181
  H      -5.346022      1.580273      1.153995
  H      -5.595129      0.903674      2.767710
  H      -6.093273     -0.005769      1.349610
  H      -3.190058      0.714128      2.061808
  H      -3.669602     -0.170622      0.619835
  H      -4.700091     -1.791138      2.198516
  H      -2.248186     -1.805698      1.349518
  H      -2.030120     -1.634665      4.402794
  H      -1.684202     -0.288406      3.308903
  H       0.103822     -1.684924      2.183013
  H       0.411975     -1.232954      3.894643
  H      -8.111467     -0.576970      2.808974
  H      -7.757879     -0.644020      4.541132
  H      -9.444229     -0.536534      3.999385
  H      -9.227375     -2.799842      2.930712
  H      -8.979989     -2.848709      4.677018
  H      -6.539056     -2.786159      4.157090
  H      -7.810835     -4.708711      2.361761
  H      -8.931362     -5.193715      4.398897
  H      -7.650373     -6.392652      4.192392
  H      -6.206013     -4.924139      5.799050
  H      -7.747154     -4.121851      6.222929
  H       0.350943     -3.238815      8.051270
  H       1.199383     -4.756156      8.456109
  H      -0.496922     -4.529547      8.925349
  H       0.583490     -4.717652      6.049330
  H      -0.250860     -6.026558      6.877348
  H      -1.341628     -4.093947      5.285577
  H      -3.464674     -4.140622      6.722525
  H      -2.126902     -6.794643      7.480796
  H      -2.466916     -5.425195      8.546819
  H      -4.917496     -5.639294      8.002125
  H      -4.560175     -7.097727      7.047164
  N      -4.609909     -2.936999      4.925127
  H      -4.140467     -2.146756      5.298558
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.367164270747
  N      -2.929700     -3.381122      2.546077
  C      -2.212093     -4.173604      1.536820
  C      -2.099215     -5.629793      1.966750
  N      -3.377781     -6.097016      2.541073
  C      -4.424340     -6.345969      1.527917
  C      -5.802177     -6.185558      2.158145
  N      -5.840034     -4.977189      2.990193
  Mo     -4.162321     -4.309866      3.820219
  N      -3.286140     -5.503564      5.217922
  C      -2.601241     -6.720763      4.782758
  C      -3.207679     -7.223903      3.480500
  H      -2.701241     -7.526782      5.532740
  H      -1.512213     -6.547591      4.664944
  H      -4.206433     -7.634897      3.681727
  H      -2.591339     -8.026226      3.032966
  H      -6.546168     -6.108151      1.342423
  H      -6.076245     -7.090782      2.738079
  H      -4.300027     -5.589539      0.740847
  H      -4.306987     -7.344455      1.065458
  H      -1.186182     -3.796932      1.384152
  H      -2.723197     -4.089519      0.555028
  H      -1.342543     -5.704000      2.759245
  H      -1.778177     -6.270138      1.123613
  C      -5.308081      0.729538      1.785844
  C      -3.943018      0.064600      1.701605
  N      -3.940760     -1.181191      2.485009
  C      -2.699214     -1.943813      2.374871
  C      -1.695195     -1.400925      3.402730
  C      -0.256960     -1.817244      3.239363
  F      -0.054006     -3.186047      3.555230
  C      -8.487626     -0.987269      3.700508
  C      -8.551304     -2.502940      3.687064
  N      -7.232752     -3.068288      3.415433
  C      -7.209770     -4.515791      3.256862
  C      -7.861717     -5.331793      4.414352
  C      -7.334548     -5.007667      5.796331
  F      -7.691755     -6.042980      6.699011
  C       0.280354     -4.365860      8.116586
  C      -0.180627     -4.949937      6.780913
  N      -1.407448     -4.347163      6.281503
  C      -2.738257     -4.940668      6.473852
  C      -2.790010     -5.923498      7.644202
  C      -4.196545     -6.427866      7.863573
  F      -4.234377     -7.210514      9.032341
  H      -5.311986      1.684896      1.208570
  H      -5.565038      0.941939      2.850277
  H      -6.105113      0.057952      1.367005
  H      -3.164478      0.748969      2.115739
  H      -3.673546     -0.101058      0.624406
  H      -4.720265     -1.781617      2.186955
  H      -2.265422     -1.793923      1.359684
  H      -2.047715     -1.665899      4.411824
  H      -1.702909     -0.302887      3.337113
  H       0.090855     -1.680420      2.204762
  H       0.395864     -1.255449      3.919130
  H      -8.143940     -0.608460      2.732472
  H      -7.783160     -0.634302      4.464939
  H      -9.475791     -0.555048      3.922003
  H      -9.236947     -2.839624      2.893383
  H      -8.994523     -2.851234      4.641684
  H      -6.551859     -2.797467      4.139845
  H      -7.810658     -4.739452      2.353277
  H      -8.950475     -5.186652      4.390030
  H      -7.676375     -6.397392      4.219570
  H      -6.238502     -4.925531      5.805434
  H      -7.755909     -4.075470      6.197400
  H       0.405857     -3.277139      8.038584
  H       1.238166     -4.806295      8.420766
  H      -0.444935     -4.559550      8.912621
  H       0.593404     -4.757905      6.029373
  H      -0.246600     -6.050502      6.861878
  H      -1.313239     -4.085203      5.301735
  H      -3.435005     -4.126871      6.717419
  H      -2.121286     -6.780653      7.501005
  H      -2.459566     -5.399555      8.551811
  H      -4.902626     -5.602158      7.999303
  H      -4.551104     -7.064102      7.042675
  N      -4.609606     -2.951025      4.931044
  H      -4.159463     -2.094259      5.273825
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.362241157448
  N      -2.914847     -3.381856      2.545457
  C      -2.204002     -4.170629      1.532782
  C      -2.091226     -5.626126      1.962309
  N      -3.368987     -6.090402      2.537240
  C      -4.413680     -6.335607      1.523601
  C      -5.789526     -6.174712      2.155397
  N      -5.824557     -4.968007      2.985050
  Mo     -4.146818     -4.304260      3.819426
  N      -3.284022     -5.499725      5.214191
  C      -2.599464     -6.716015      4.780548
  C      -3.203381     -7.217004      3.477101
  H      -2.701365     -7.522343      5.529736
  H      -1.510331     -6.544618      4.664421
  H      -4.203481     -7.625470      3.677125
  H      -2.588884     -8.021166      3.030512
  H      -6.535938     -6.096870      1.342194
  H      -6.061847     -7.080151      2.735118
  H      -4.288934     -5.578303      0.736653
  H      -4.297522     -7.333545      1.060295
  H      -1.178019     -3.793437      1.377827
  H      -2.718148     -4.084532      0.552396
  H      -1.332284     -5.701509      2.753286
  H      -1.772850     -6.266408      1.118408
  C      -5.332426      0.724227      1.824527
  C      -3.974043      0.037432      1.708157
  N      -3.931066     -1.172443      2.504216
  C      -2.685044     -1.944390      2.375800
  C      -1.655634     -1.396583      3.394190
  C      -0.218475     -1.838572      3.213672
  F      -0.043725     -3.212904      3.539514
  C      -8.543831     -0.980295      3.699744
  C      -8.567586     -2.521157      3.692040
  N      -7.235500     -3.060362      3.413922
  C      -7.194505     -4.512311      3.254035
  C      -7.836533     -5.336153      4.409496
  C      -7.302325     -5.002398      5.788881
  F      -7.638404     -6.039256      6.693850
  C       0.284777     -4.376534      8.116745
  C      -0.177632     -4.959370      6.781163
  N      -1.409170     -4.343023      6.278931
  C      -2.748410     -4.935034      6.472704
  C      -2.820672     -5.921420      7.659169
  C      -4.252696     -6.411421      7.859697
  F      -4.324065     -7.193665      9.062797
  H      -5.381084      1.625929      1.237674
  H      -5.547277      0.979680      2.845468
  H      -6.116344      0.077454      1.483667
  H      -3.195163      0.710841      2.060580
  H      -3.747381     -0.168023      0.652285
  H      -4.716897     -1.770282      2.243994
  H      -2.260421     -1.805930      1.351271
  H      -2.000506     -1.647792      4.406987
  H      -1.647718     -0.292074      3.326911
  H       0.124948     -1.720137      2.173443
  H       0.455977     -1.274241      3.881772
  H      -8.227197     -0.587937      2.723203
  H      -7.828832     -0.596351      4.465706
  H      -9.543657     -0.573307      3.926419
  H      -9.264083     -2.884287      2.896909
  H      -8.987863     -2.884318      4.654132
  H      -6.551289     -2.774021      4.137869
  H      -7.798017     -4.741974      2.349612
  H      -8.930813     -5.199414      4.386523
  H      -7.643369     -6.405859      4.213569
  H      -6.208616     -4.915476      5.796611
  H      -7.728264     -4.070428      6.195921
  H       0.421598     -3.283220      8.028083
  H       1.244588     -4.830188      8.432255
  H      -0.457301     -4.562872      8.911405
  H       0.609089     -4.773221      6.029087
  H      -0.251639     -6.064373      6.870225
  H      -1.313848     -4.088932      5.296813
  H      -3.453343     -4.113806      6.706560
  H      -2.146351     -6.788028      7.533127
  H      -2.500647     -5.396458      8.574005
  H      -4.978239     -5.566000      7.970132
  H      -4.586467     -7.049473      7.019497
  N      -4.588239     -2.948838      4.929667
  H      -4.059241     -2.036339      5.258615
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.363095040646
  N      -2.922221     -3.386802      2.534240
  C      -2.210556     -4.175793      1.523733
  C      -2.095857     -5.629385      1.957410
  N      -3.372253     -6.094670      2.533638
  C      -4.419180     -6.345559      1.521576
  C      -5.795370     -6.184386      2.153305
  N      -5.829819     -4.973699      2.976855
  Mo     -4.152973     -4.306356      3.810293
  N      -3.288921     -5.495360      5.209465
  C      -2.599185     -6.709560      4.780737
  C      -3.202895     -7.217862      3.479135
  H      -2.696836     -7.514482      5.533938
  H      -1.510607     -6.532995      4.663558
  H      -4.202408     -7.629779      3.681210
  H      -2.585666     -8.022513      3.036778
  H      -6.544084     -6.112079      1.340725
  H      -6.065580     -7.087815      2.738632
  H      -4.296469     -5.590455      0.730967
  H      -4.302842     -7.345232      1.061853
  H      -1.185147     -3.797216      1.368659
  H      -2.724872     -4.092640      0.542617
  H      -1.336404     -5.701128      2.749403
  H      -1.776598     -6.271852      1.115245
  C      -5.332662      0.747984      1.833838
  C      -3.972143      0.068336      1.715811
  N      -3.935277     -1.174943      2.495211
  C      -2.689495     -1.948987      2.366724
  C      -1.654931     -1.408489      3.387465
  C      -0.213657     -1.870084      3.208638
  F      -0.053158     -3.254986      3.539981
  C      -8.490777     -0.993016      3.726030
  C      -8.544261     -2.520662      3.706780
  N      -7.227967     -3.068166      3.413803
  C      -7.198121     -4.516696      3.247367
  C      -7.837541     -5.346887      4.398528
  C      -7.304874     -5.017125      5.779897
  F      -7.641583     -6.059541      6.678994
  C       0.257267     -4.351558      8.125711
  C      -0.190911     -4.940466      6.787037
  N      -1.422265     -4.330530      6.272845
  C      -2.758323     -4.925541      6.465922
  C      -2.820699     -5.905554      7.652083
  C      -4.238642     -6.402796      7.866563
  F      -4.292073     -7.184929      9.057972
  H      -5.369011      1.695849      1.261516
  H      -5.567059      0.970163      2.892327
  H      -6.114079      0.083720      1.442685
  H      -3.199436      0.749922      2.102832
  H      -3.729798     -0.108768      0.639464
  H      -4.720249     -1.773978      2.214335
  H      -2.261993     -1.808732      1.343506
  H      -2.009167     -1.658590      4.400937
  H      -1.635586     -0.296592      3.318315
  H       0.138878     -1.757311      2.165060
  H       0.465007     -1.308698      3.875676
  H      -8.172961     -0.595483      2.749959
  H      -7.771393     -0.636114      4.481593
  H      -9.473507     -0.576399      3.968630
  H      -9.243901     -2.861514      2.919953
  H      -8.964088     -2.887309      4.669614
  H      -6.541067     -2.795054      4.132619
  H      -7.804083     -4.740784      2.344716
  H      -8.933468     -5.213727      4.376215
  H      -7.641385     -6.415668      4.197481
  H      -6.211004     -4.924740      5.789634
  H      -7.738366     -4.089299      6.190000
  H       0.392211     -3.261052      8.030930
  H       1.215867     -4.800466      8.452640
  H      -0.493279     -4.534576      8.917411
  H       0.602937     -4.755043      6.037299
  H      -0.263324     -6.043716      6.881546
  H      -1.322810     -4.081329      5.289584
  H      -3.465382     -4.105820      6.697493
  H      -2.143998     -6.767965      7.522352
  H      -2.498372     -5.375833      8.560736
  H      -4.955760     -5.564474      7.988448
  H      -4.581432     -7.042886      7.036902
  N      -4.609541     -2.943388      4.916860
  H      -4.141544     -2.100112      5.243870
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.364223159238
  N      -2.936869     -3.375313      2.560381
  C      -2.214534     -4.160399      1.549869
  C      -2.100247     -5.614270      1.970199
  N      -3.378386     -6.082126      2.541246
  C      -4.426313     -6.324595      1.528945
  C      -5.803386     -6.164084      2.162947
  N      -5.839860     -4.959192      2.997307
  Mo     -4.165224     -4.305096      3.831124
  N      -3.284058     -5.500952      5.218495
  C      -2.598659     -6.713970      4.775939
  C      -3.207140     -7.211487      3.475085
  H      -2.693092     -7.522348      5.523078
  H      -1.510086     -6.538774      4.653922
  H      -4.205313     -7.623515      3.676701
  H      -2.590190     -8.012097      3.024630
  H      -6.548176     -6.084368      1.351451
  H      -6.075880     -7.069255      2.739655
  H      -4.302957     -5.565010      0.746055
  H      -4.309781     -7.320126      1.060484
  H      -1.191269     -3.780912      1.399365
  H      -2.724478     -4.074527      0.569742
  H      -1.345626     -5.691943      2.761245
  H      -1.777225     -6.249204      1.124040
  C      -5.321522      0.638520      1.700657
  C      -3.949558      0.003068      1.670573
  N      -3.966501     -1.205933      2.471041
  C      -2.718105     -1.938429      2.387916
  C      -1.742641     -1.376190      3.420175
  C      -0.311363     -1.755892      3.276729
  F      -0.074291     -3.102102      3.599387
  C      -8.434491     -0.966225      3.721596
  C      -8.524738     -2.464582      3.694860
  N      -7.217018     -3.048745      3.428084
  C      -7.207244     -4.492261      3.261562
  C      -7.869355     -5.315803      4.406751
  C      -7.350057     -5.010113      5.794353
  F      -7.727668     -6.054573      6.682326
  C       0.295462     -4.416568      8.133559
  C      -0.172359     -4.973383      6.782354
  N      -1.399916     -4.356414      6.294585
  C      -2.732493     -4.948189      6.476433
  C      -2.777110     -5.938935      7.631194
  C      -4.171423     -6.438367      7.870178
  F      -4.198978     -7.225974      9.011427
  H      -5.304771      1.555722      1.113971
  H      -5.622211      0.867431      2.730588
  H      -6.103672     -0.035545      1.277444
  H      -3.188288      0.695691      2.086036
  H      -3.640950     -0.180035      0.618479
  H      -4.722434     -1.818649      2.174663
  H      -2.275841     -1.783406      1.377687
  H      -2.093899     -1.638401      4.426591
  H      -1.771800     -0.293829      3.346825
  H       0.032493     -1.616973      2.247155
  H       0.317284     -1.179908      3.957738
  H      -8.073098     -0.589594      2.755782
  H      -7.741286     -0.641008      4.488170
  H      -9.413499     -0.517807      3.942815
  H      -9.197935     -2.777067      2.898114
  H      -8.986555     -2.808234      4.645702
  H      -6.542815     -2.793967      4.157207
  H      -7.804429     -4.704208      2.355650
  H      -8.956986     -5.168070      4.379397
  H      -7.689290     -6.377035      4.202410
  H      -6.248823     -4.929727      5.816726
  H      -7.772544     -4.085742      6.201836
  H       0.418764     -3.331039      8.077704
  H       1.250318     -4.855263      8.428244
  H      -0.422289     -4.626170      8.925240
  H       0.596739     -4.765683      6.033274
  H      -0.242837     -6.073943      6.841548
  H      -1.304280     -4.082627      5.316649
  H      -3.420517     -4.135984      6.727751
  H      -2.119447     -6.793866      7.471274
  H      -2.430495     -5.421377      8.531954
  H      -4.848502     -5.605147      8.024184
  H      -4.550947     -7.062121      7.068055
  N      -4.621897     -2.955075      4.949793
  H      -4.144126     -2.088718      5.270018
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.367255822172
  N      -2.925542     -3.387104      2.551949
  C      -2.213589     -4.170820      1.535819
  C      -2.095863     -5.624985      1.961575
  N      -3.370461     -6.092482      2.540999
  C      -4.420197     -6.339263      1.532242
  C      -5.794388     -6.180527      2.171235
  N      -5.828564     -4.971251      2.996164
  Mo     -4.149948     -4.313110      3.827867
  N      -3.269238     -5.505311      5.216820
  C      -2.584860     -6.718074      4.776667
  C      -3.197586     -7.219048      3.478259
  H      -2.676928     -7.524602      5.526291
  H      -1.496827     -6.542806      4.650428
  H      -4.195771     -7.629028      3.684246
  H      -2.583857     -8.021363      3.027223
  H      -6.544957     -6.107708      1.361802
  H      -6.061343     -7.084498      2.755370
  H      -4.300484     -5.581667      0.745506
  H      -4.303419     -7.336405      1.067713
  H      -1.190111     -3.790699      1.377733
  H      -2.731213     -4.085409      0.558076
  H      -1.334947     -5.700101      2.749040
  H      -1.778781     -6.262584      1.115168
  C      -5.322212      0.712779      1.793053
  C      -3.961388      0.038191      1.711849
  N      -3.951857     -1.194078      2.501733
  C      -2.703632     -1.948328      2.390941
  C      -1.700954     -1.402357      3.421863
  C      -0.264807     -1.807015      3.254472
  F      -0.053134     -3.169090      3.561673
  C      -8.532221     -0.957484      3.660401
  C      -8.562630     -2.493232      3.661935
  N      -7.229406     -3.055822      3.414515
  C      -7.196360     -4.509024      3.260874
  C      -7.849077     -5.328559      4.414391
  C      -7.320579     -5.008236      5.794085
  F      -7.685080     -6.044716      6.692875
  C       0.315493     -4.411747      8.107186
  C      -0.161831     -4.974808      6.765675
  N      -1.390529     -4.354934      6.286267
  C      -2.725153     -4.944079      6.473020
  C      -2.793687     -5.924266      7.652482
  C      -4.218765     -6.395045      7.873514
  F      -4.288035     -7.165075      9.077421
  H      -5.328787      1.646189      1.209706
  H      -5.575009      0.944003      2.837214
  H      -6.117485      0.052223      1.392645
  H      -3.182469      0.718692      2.110842
  H      -3.696723     -0.142796      0.643843
  H      -4.726849     -1.799504      2.212347
  H      -2.270123     -1.792142      1.376049
  H      -2.046653     -1.671053      4.428388
  H      -1.715602     -0.308153      3.362589
  H       0.075435     -1.664823      2.221981
  H       0.386620     -1.243355      3.933698
  H      -8.189834     -0.582875      2.683872
  H      -7.838306     -0.576289      4.443467
  H      -9.537661     -0.532024      3.860647
  H      -9.238671     -2.853589      2.851927
  H      -9.009750     -2.837886      4.621212
  H      -6.557322     -2.774671      4.151565
  H      -7.795735     -4.735996      2.354306
  H      -8.937954     -5.183656      4.389963
  H      -7.666804     -6.394598      4.218265
  H      -6.224802     -4.930663      5.809345
  H      -7.737613     -4.076757      6.198553
  H       0.438635     -3.325287      8.045586
  H       1.272437     -4.852313      8.394403
  H      -0.397870     -4.616604      8.905036
  H       0.604382     -4.774071      6.010715
  H      -0.232550     -6.075375      6.831063
  H      -1.296795     -4.087486      5.308999
  H      -3.419793     -4.123267      6.709952
  H      -2.133375     -6.795614      7.522780
  H      -2.459829     -5.396039      8.555633
  H      -4.921012     -5.523815      7.981868
  H      -4.570268     -7.037809      7.050360
  N      -4.599285     -2.964878      4.946211
  H      -4.148842     -2.109973      5.270870
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.365023778687
  N      -2.924751     -3.384056      2.537000
  C      -2.211000     -4.172651      1.528469
  C      -2.091908     -5.625316      1.964528
  N      -3.366933     -6.089684      2.539993
  C      -4.409714     -6.344220      1.526470
  C      -5.786188     -6.183912      2.154510
  N      -5.825301     -4.970438      2.972880
  Mo     -4.151642     -4.301098      3.814082
  N      -3.284761     -5.483378      5.213738
  C      -2.595699     -6.698962      4.786765
  C      -3.198711     -7.210647      3.486638
  H      -2.692058     -7.501617      5.541670
  H      -1.507963     -6.523348      4.667996
  H      -4.197620     -7.620450      3.689277
  H      -2.582377     -8.016473      3.045552
  H      -6.533829     -6.117794      1.341353
  H      -6.053107     -7.086443      2.741826
  H      -4.286293     -5.591006      0.735711
  H      -4.289675     -7.344644      1.069142
  H      -1.187247     -3.790211      1.373665
  H      -2.724645     -4.093175      0.547002
  H      -1.332448     -5.693579      2.756766
  H      -1.771262     -6.269589      1.123967
  C      -5.355430      0.754766      1.832880
  C      -3.995185      0.070002      1.698280
  N      -3.942522     -1.163723      2.483281
  C      -2.693278     -1.946175      2.361593
  C      -1.656547     -1.400731      3.379753
  C      -0.205533     -1.888182      3.196098
  F      -0.070015     -3.290544      3.548086
  C      -8.481015     -1.021034      3.751126
  C      -8.539444     -2.529861      3.699211
  N      -7.220080     -3.066413      3.409630
  C      -7.192889     -4.510127      3.234583
  C      -7.841791     -5.336235      4.382192
  C      -7.314032     -5.003362      5.765651
  F      -7.664276     -6.037151      6.670365
  C       0.265939     -4.378994      8.134906
  C      -0.192084     -4.955660      6.795738
  N      -1.419235     -4.321699      6.286611
  C      -2.756781     -4.913259      6.471696
  C      -2.822464     -5.899553      7.651716
  C      -4.242144     -6.394307      7.864230
  F      -4.289512     -7.188655      9.031300
  H      -5.406453      1.691703      1.255841
  H      -5.573097      0.987955      2.885554
  H      -6.135571      0.096877      1.469657
  H      -3.219695      0.748543      2.062222
  H      -3.768842     -0.117927      0.625340
  H      -4.735003     -1.762080      2.216208
  H      -2.257616     -1.816140      1.338770
  H      -2.018030     -1.642899      4.402007
  H      -1.628119     -0.275988      3.299840
  H       0.158307     -1.790646      2.141341
  H       0.481981     -1.324099      3.858771
  H      -8.152008     -0.606961      2.797068
  H      -7.772690     -0.686403      4.510332
  H      -9.463144     -0.614352      3.997272
  H      -9.228695     -2.852002      2.908874
  H      -8.969674     -2.910865      4.643140
  H      -6.544485     -2.806260      4.138680
  H      -7.794528     -4.730402      2.328980
  H      -8.937163     -5.198101      4.354945
  H      -7.650789     -6.406964      4.183803
  H      -6.219395     -4.918015      5.784499
  H      -7.743234     -4.067989      6.169615
  H       0.419605     -3.283451      8.038589
  H       1.224964     -4.850537      8.465268
  H      -0.497696     -4.555176      8.927434
  H       0.610772     -4.780542      6.044838
  H      -0.283724     -6.061103      6.890040
  H      -1.316454     -4.067746      5.305017
  H      -3.462716     -4.092086      6.702127
  H      -2.152881     -6.762267      7.511375
  H      -2.491364     -5.377891      8.564003
  H      -4.942282     -5.561018      8.006522
  H      -4.598385     -7.021220      7.031834
  N      -4.609638     -2.940454      4.925489
  H      -4.129790     -2.057929      5.231097
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.368062010174
  N      -2.929855     -3.383682      2.547691
  C      -2.217837     -4.167738      1.533551
  C      -2.097169     -5.620457      1.963838
  N      -3.370264     -6.087706      2.544561
  C      -4.420506     -6.340932      1.536921
  C      -5.794123     -6.183402      2.176053
  N      -5.829128     -4.968854      2.992761
  Mo     -4.151679     -4.304757      3.826574
  N      -3.272740     -5.489446      5.217268
  C      -2.585478     -6.702736      4.783674
  C      -3.196078     -7.210737      3.487063
  H      -2.676284     -7.507069      5.537361
  H      -1.498048     -6.525538      4.658179
  H      -4.194117     -7.622127      3.694736
  H      -2.580993     -8.014806      3.040597
  H      -6.548342     -6.119157      1.367512
  H      -6.056008     -7.085807      2.767180
  H      -4.303621     -5.585628      0.745974
  H      -4.302440     -7.340083      1.076569
  H      -1.195107     -3.784584      1.374368
  H      -2.736489     -4.085988      0.555112
  H      -1.334643     -5.691009      2.752053
  H      -1.779473     -6.260987      1.119540
  C      -5.341067      0.712324      1.781775
  C      -3.978903      0.039321      1.693426
  N      -3.957488     -1.187699      2.484415
  C      -2.706335     -1.945339      2.380544
  C      -1.701306     -1.395593      3.414224
  C      -0.261602     -1.807048      3.243889
  F      -0.060945     -3.175006      3.555436
  C      -8.488964     -0.963005      3.669960
  C      -8.537412     -2.502841      3.691222
  N      -7.222307     -3.054869      3.409773
  C      -7.196248     -4.506388      3.255918
  C      -7.845809     -5.326947      4.409525
  C      -7.319351     -4.999148      5.790687
  F      -7.683087     -6.031597      6.693657
  C       0.302157     -4.419625      8.128657
  C      -0.171228     -4.981255      6.786309
  N      -1.397625     -4.340894      6.294770
  C      -2.738067     -4.927577      6.475673
  C      -2.805724     -5.919107      7.646381
  C      -4.221594     -6.420919      7.849962
  F      -4.268142     -7.225200      8.994337
  H      -5.358264      1.645852      1.200721
  H      -5.593310      0.943506      2.827044
  H      -6.124823      0.051043      1.388025
  H      -3.207768      0.721780      2.082464
  H      -3.716811     -0.146075      0.627435
  H      -4.731731     -1.793744      2.201437
  H      -2.265652     -1.797962      1.365421
  H      -2.045415     -1.661515      4.421137
  H      -1.713099     -0.296666      3.355206
  H       0.080818     -1.669765      2.209362
  H       0.395892     -1.243153      3.922690
  H      -8.184596     -0.583311      2.676011
  H      -7.764427     -0.579332      4.418758
  H      -9.470559     -0.544590      3.907967
  H      -9.239681     -2.868283      2.908949
  H      -8.949053     -2.851588      4.668740
  H      -6.538869     -2.776792      4.131186
  H      -7.799620     -4.733625      2.352178
  H      -8.938651     -5.185552      4.382593
  H      -7.659228     -6.396875      4.214734
  H      -6.225118     -4.922547      5.809809
  H      -7.740729     -4.062497      6.191464
  H       0.451614     -3.327451      8.049284
  H       1.259012     -4.887660      8.438539
  H      -0.442573     -4.605218      8.924541
  H       0.616999     -4.796961      6.032457
  H      -0.262963     -6.085304      6.863794
  H      -1.297405     -4.074254      5.315297
  H      -3.436713     -4.106570      6.709903
  H      -2.137175     -6.776636      7.499791
  H      -2.475665     -5.403899      8.563505
  H      -4.914532     -5.602174      8.004452
  H      -4.582431     -7.033969      7.016042
  N      -4.610256     -2.951921      4.944055
  H      -4.146735     -2.082679      5.249651
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.364014121310
  N      -2.930245     -3.389560      2.550774
  C      -2.216877     -4.169750      1.532156
  C      -2.094289     -5.623539      1.956784
  N      -3.368021     -6.092985      2.538027
  C      -4.418876     -6.339860      1.529097
  C      -5.793178     -6.177855      2.165349
  N      -5.827589     -4.966526      2.987259
  Mo     -4.151464     -4.316722      3.827370
  N      -3.265061     -5.507023      5.213820
  C      -2.577066     -6.717704      4.772976
  C      -3.191187     -7.219817      3.475940
  H      -2.663832     -7.524655      5.522483
  H      -1.490040     -6.538677      4.643552
  H      -4.188486     -7.632049      3.683612
  H      -2.576270     -8.021507      3.024812
  H      -6.541538     -6.107700      1.356490
  H      -6.060206     -7.079017      2.750353
  H      -4.298597     -5.582713      0.743411
  H      -4.302037     -7.336930      1.064132
  H      -1.195573     -3.785471      1.372797
  H      -2.736822     -4.086032      0.555789
  H      -1.332036     -5.697045      2.742554
  H      -1.777309     -6.260346      1.109633
  C      -5.332136      0.668267      1.750980
  C      -3.968741      0.006714      1.693095
  N      -3.969122     -1.213591      2.492758
  C      -2.716612     -1.949172      2.393036
  C      -1.725818     -1.395402      3.425961
  C      -0.290527     -1.785430      3.262556
  F      -0.063021     -3.141177      3.564112
  C      -8.433326     -0.984476      3.754839
  C      -8.514720     -2.472877      3.692755
  N      -7.199059     -3.051647      3.429953
  C      -7.191445     -4.493241      3.249604
  C      -7.858692     -5.318678      4.388721
  C      -7.336353     -5.011429      5.774782
  F      -7.715646     -6.051097      6.664225
  C       0.307881     -4.404138      8.105380
  C      -0.168576     -4.960487      6.761329
  N      -1.397985     -4.347987      6.294149
  C      -2.730507     -4.942947      6.473873
  C      -2.810869     -5.913589      7.664284
  C      -4.245041     -6.384662      7.860895
  F      -4.337558     -7.155996      9.083271
  H      -5.324679      1.593587      1.161184
  H      -5.605427      0.904067      2.790095
  H      -6.125800     -0.000896      1.338733
  H      -3.194115      0.694595      2.098859
  H      -3.686180     -0.179030      0.630497
  H      -4.730985     -1.828247      2.203853
  H      -2.279572     -1.786724      1.381414
  H      -2.071781     -1.668126      4.430148
  H      -1.750150     -0.305783      3.367676
  H       0.047099     -1.637917      2.232703
  H       0.352369     -1.217813      3.942883
  H      -8.064720     -0.587571      2.809528
  H      -7.750338     -0.674699      4.531008
  H      -9.422727     -0.547159      3.976254
  H      -9.177523     -2.770148      2.887299
  H      -8.988504     -2.831701      4.625594
  H      -6.531863     -2.808869      4.169990
  H      -7.786563     -4.696740      2.340846
  H      -8.946878     -5.167682      4.360327
  H      -7.682229     -6.381240      4.183131
  H      -6.235135     -4.937889      5.798299
  H      -7.750695     -4.083842      6.182796
  H       0.413274     -3.326534      8.055678
  H       1.262118     -4.826172      8.377502
  H      -0.386414     -4.621530      8.904562
  H       0.581729     -4.745393      6.004576
  H      -0.226158     -6.053812      6.815511
  H      -1.300566     -4.076889      5.317011
  H      -3.429999     -4.124830      6.700730
  H      -2.139204     -6.784423      7.552590
  H      -2.495488     -5.377509      8.572499
  H      -4.966687     -5.512675      7.954412
  H      -4.575729     -7.026802      7.016328
  N      -4.609596     -2.971312      4.951278
  H      -4.167392     -2.103789      5.258793
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.367825876720
  N      -2.932977     -3.384216      2.556734
  C      -2.221010     -4.165705      1.539295
  C      -2.096885     -5.618705      1.966675
  N      -3.368894     -6.087068      2.548955
  C      -4.417309     -6.338643      1.540939
  C      -5.791069     -6.181158      2.179283
  N      -5.828886     -4.966783      2.995639
  Mo     -4.152671     -4.308668      3.835059
  N      -3.262241     -5.495616      5.222299
  C      -2.575619     -6.706440      4.781624
  C      -3.191857     -7.211864      3.486844
  H      -2.660243     -7.511627      5.533518
  H      -1.488989     -6.527010      4.649326
  H      -4.188677     -7.622834      3.696669
  H      -2.578168     -8.013923      3.035496
  H      -6.542234     -6.116966      1.370676
  H      -6.053263     -7.082481      2.768561
  H      -4.299538     -5.582503      0.753372
  H      -4.297335     -7.336524      1.078845
  H      -1.199963     -3.781343      1.379171
  H      -2.740912     -4.083493      0.563048
  H      -1.334229     -5.690072      2.752219
  H      -1.780178     -6.257128      1.120862
  C      -5.336305      0.711576      1.798555
  C      -3.977421      0.033135      1.709481
  N      -3.961433     -1.189519      2.507596
  C      -2.711485     -1.944635      2.396965
  C      -1.700019     -1.398524      3.422506
  C      -0.253024     -1.845890      3.253716
  F      -0.074825     -3.231372      3.584139
  C      -8.543963     -0.958922      3.653343
  C      -8.571961     -2.483915      3.635454
  N      -7.230776     -3.049904      3.408310
  C      -7.196507     -4.502478      3.250651
  C      -7.858439     -5.321287      4.398441
  C      -7.337301     -4.995726      5.782010
  F      -7.715936     -6.022873      6.684717
  C       0.321294     -4.436981      8.116542
  C      -0.164654     -4.976003      6.766296
  N      -1.390237     -4.342442      6.300814
  C      -2.718853     -4.934473      6.479465
  C      -2.773968     -5.914174      7.647106
  C      -4.178655     -6.400629      7.875056
  F      -4.227803     -7.189925      9.043721
  H      -5.347609      1.635166      1.208875
  H      -5.579173      0.952774      2.839371
  H      -6.135434      0.052676      1.413493
  H      -3.193149      0.712794      2.094483
  H      -3.723111     -0.157216      0.643206
  H      -4.738311     -1.797589      2.230054
  H      -2.275826     -1.792150      1.381508
  H      -2.063355     -1.657849      4.437220
  H      -1.694414     -0.287857      3.350683
  H       0.106011     -1.724110      2.209237
  H       0.409194     -1.280629      3.925662
  H      -8.181576     -0.580356      2.691829
  H      -7.868521     -0.590517      4.449645
  H      -9.557238     -0.533143      3.840368
  H      -9.229042     -2.833177      2.812400
  H      -9.041780     -2.829857      4.578974
  H      -6.572387     -2.776484      4.160180
  H      -7.788915     -4.727400      2.338908
  H      -8.948547     -5.175777      4.366097
  H      -7.675480     -6.388261      4.204242
  H      -6.238690     -4.926561      5.806701
  H      -7.750903     -4.058670      6.179258
  H       0.453809     -3.350314      8.069705
  H       1.275658     -4.889322      8.398246
  H      -0.393242     -4.648817      8.911870
  H       0.599039     -4.769928      6.011413
  H      -0.243208     -6.075594      6.818347
  H      -1.295577     -4.067301      5.326432
  H      -3.411888     -4.120160      6.720939
  H      -2.113434     -6.777103      7.504919
  H      -2.435712     -5.387293      8.544816
  H      -4.869291     -5.552287      8.015716
  H      -4.544259     -7.025872      7.051931
  N      -4.606535     -2.967017      4.959759
  H      -4.162667     -2.087092      5.257835
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.365032523241
  N      -2.926721     -3.386128      2.530716
  C      -2.215533     -4.170596      1.518116
  C      -2.091457     -5.622101      1.954480
  N      -3.362163     -6.089960      2.539483
  C      -4.415005     -6.351363      1.535446
  C      -5.786439     -6.191923      2.177119
  N      -5.820580     -4.970422      2.982905
  Mo     -4.142253     -4.301947      3.815308
  N      -3.265347     -5.474227      5.208509
  C      -2.577606     -6.690859      4.783536
  C      -3.186875     -7.207699      3.489385
  H      -2.667604     -7.491224      5.542851
  H      -1.490938     -6.513828      4.657185
  H      -4.184650     -7.617468      3.699988
  H      -2.572791     -8.015544      3.047942
  H      -6.544719     -6.137324      1.370647
  H      -6.043280     -7.090866      2.776659
  H      -4.301172     -5.600918      0.738643
  H      -4.297526     -7.353552      1.081217
  H      -1.194204     -3.783834      1.355721
  H      -2.736928     -4.094084      0.539741
  H      -1.326066     -5.686731      2.742283
  H      -1.774417     -6.266711      1.112412
  C      -5.372784      0.715119      1.787281
  C      -4.007697      0.046897      1.683438
  N      -3.967510     -1.190963      2.464082
  C      -2.710017     -1.946881      2.362063
  C      -1.716227     -1.389412      3.405149
  C      -0.280400     -1.784953      3.250687
  F      -0.072673     -3.141951      3.567820
  C      -8.454279     -0.987749      3.702241
  C      -8.512713     -2.516522      3.696905
  N      -7.203720     -3.055083      3.404573
  C      -7.185734     -4.502890      3.246249
  C      -7.835013     -5.320495      4.401766
  C      -7.307959     -4.992822      5.782094
  F      -7.678567     -6.022122      6.687763
  C       0.319362     -4.473258      8.143001
  C      -0.161268     -5.019628      6.796340
  N      -1.382432     -4.335859      6.290332
  C      -2.739482     -4.907638      6.467200
  C      -2.830928     -5.896534      7.653604
  C      -4.261347     -6.376118      7.858230
  F      -4.324766     -7.173875      9.022797
  H      -5.405635      1.660659      1.215136
  H      -5.628391      0.937795      2.842195
  H      -6.135730      0.051155      1.393343
  H      -3.251171      0.733238      2.072465
  H      -3.745375     -0.131043      0.611245
  H      -4.739469     -1.799407      2.176306
  H      -2.264705     -1.796985      1.347878
  H      -2.062071     -1.651604      4.406890
  H      -1.734695     -0.296712      3.344178
  H       0.064518     -1.648444      2.222309
  H       0.367279     -1.214273      3.934673
  H      -8.146042     -0.588775      2.719860
  H      -7.731331     -0.623577      4.448087
  H      -9.424788     -0.579142      3.953201
  H      -9.214147     -2.864136      2.917182
  H      -8.924366     -2.885773      4.663673
  H      -6.523498     -2.784191      4.126706
  H      -7.793781     -4.726001      2.345416
  H      -8.927682     -5.175663      4.376237
  H      -7.652274     -6.393231      4.208401
  H      -6.216192     -4.920881      5.805465
  H      -7.726787     -4.050439      6.180248
  H       0.511327     -3.370655      8.051106
  H       1.275754     -4.986861      8.474875
  H      -0.462669     -4.636863      8.936794
  H       0.659795     -4.860630      6.044725
  H      -0.294302     -6.132994      6.881329
  H      -1.275687     -4.070248      5.309017
  H      -3.438541     -4.069892      6.686594
  H      -2.168736     -6.768495      7.518885
  H      -2.498912     -5.379215      8.569353
  H      -4.953379     -5.545811      7.997181
  H      -4.618929     -6.995112      7.025612
  N      -4.606098     -2.942922      4.930509
  H      -4.143845     -2.058850      5.213338
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.368913221831
  N      -2.938398     -3.386621      2.546843
  C      -2.226211     -4.166236      1.529890
  C      -2.097426     -5.618647      1.960117
  N      -3.367064     -6.089741      2.545666
  C      -4.418364     -6.348982      1.540486
  C      -5.791798     -6.193585      2.180675
  N      -5.830303     -4.973898      2.988560
  Mo     -4.153847     -4.309230      3.827704
  N      -3.261924     -5.487947      5.216096
  C      -2.571360     -6.698814      4.782073
  C      -3.185661     -7.211140      3.489040
  H      -2.653696     -7.502091      5.537582
  H      -1.485650     -6.516338      4.650165
  H      -4.181850     -7.624608      3.701117
  H      -2.569933     -8.014214      3.041676
  H      -6.547600     -6.138130      1.373715
  H      -6.047809     -7.093578      2.777397
  H      -4.305117     -5.595089      0.748152
  H      -4.296925     -7.349005      1.082722
  H      -1.206133     -3.777735      1.367974
  H      -2.748463     -4.086857      0.553732
  H      -1.331776     -5.685474      2.745296
  H      -1.780390     -6.258726      1.115366
  C      -5.344600      0.724099      1.784964
  C      -3.988608      0.036154      1.697279
  N      -3.969585     -1.187230      2.494339
  C      -2.716998     -1.946355      2.388615
  C      -1.709280     -1.400955      3.423853
  C      -0.266427     -1.828713      3.255798
  F      -0.078081     -3.204251      3.566542
  C      -8.456592     -0.976722      3.685859
  C      -8.520801     -2.503331      3.689069
  N      -7.211170     -3.058118      3.406105
  C      -7.195687     -4.506438      3.247107
  C      -7.853997     -5.324404      4.397262
  C      -7.331051     -4.998447      5.779116
  F      -7.708756     -6.024862      6.681746
  C       0.307802     -4.424733      8.117919
  C      -0.170218     -4.974178      6.774331
  N      -1.395319     -4.332044      6.301650
  C      -2.731460     -4.922531      6.475306
  C      -2.809097     -5.906513      7.653706
  C      -4.231046     -6.404070      7.844808
  F      -4.288995     -7.202969      9.006488
  H      -5.356107      1.652808      1.197169
  H      -5.585589      0.965306      2.825913
  H      -6.140738      0.070318      1.398373
  H      -3.206249      0.712209      2.079121
  H      -3.736016     -0.157102      0.633466
  H      -4.748009     -1.794695      2.215908
  H      -2.275315     -1.792998      1.374897
  H      -2.063644     -1.666520      4.430962
  H      -1.711997     -0.296694      3.363253
  H       0.083885     -1.693378      2.220474
  H       0.394841     -1.268425      3.935334
  H      -8.144789     -0.588364      2.701785
  H      -7.734768     -0.611768      4.432060
  H      -9.432390     -0.558259      3.930602
  H      -9.218345     -2.851383      2.907059
  H      -8.941994     -2.858802      4.656715
  H      -6.531950     -2.792036      4.130428
  H      -7.797271     -4.726042      2.342122
  H      -8.945274     -5.177818      4.367297
  H      -7.672724     -6.394022      4.203050
  H      -6.236163     -4.929868      5.803967
  H      -7.744899     -4.058481      6.176167
  H       0.432289     -3.341084      8.059036
  H       1.265369     -4.870880      8.401349
  H      -0.409758     -4.631700      8.919469
  H       0.603587     -4.777250      6.017157
  H      -0.253572     -6.072783      6.835919
  H      -1.294586     -4.058526      5.324675
  H      -3.432130     -4.102315      6.702234
  H      -2.136604     -6.765611      7.520583
  H      -2.489542     -5.383848      8.572224
  H      -4.938781     -5.576275      7.983926
  H      -4.577085     -7.023645      7.000024
  N      -4.619674     -2.962110      4.951569
  H      -4.177328     -2.072683      5.236123
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.366427570961
  N      -2.924320     -3.381557      2.560363
  C      -2.214814     -4.162915      1.539670
  C      -2.088103     -5.614754      1.967302
  N      -3.358183     -6.083179      2.553819
  C      -4.408912     -6.333729      1.548846
  C      -5.779220     -6.172228      2.190917
  N      -5.815393     -4.954919      3.002720
  Mo     -4.138966     -4.304887      3.842397
  N      -3.242735     -5.487637      5.224406
  C      -2.559119     -6.700843      4.783278
  C      -3.179205     -7.206974      3.491380
  H      -2.642079     -7.503992      5.536149
  H      -1.472935     -6.523605      4.646331
  H      -4.175154     -7.616456      3.704349
  H      -2.567861     -8.009930      3.038278
  H      -6.530824     -6.111465      1.384760
  H      -6.040267     -7.069647      2.783145
  H      -4.291666     -5.579467      0.761532
  H      -4.291720     -7.331502      1.086474
  H      -1.195555     -3.777010      1.374295
  H      -2.739199     -4.083093      0.565721
  H      -1.323619     -5.685110      2.749767
  H      -1.773927     -6.253051      1.120419
  C      -5.362892      0.651877      1.797595
  C      -3.991935      0.010521      1.711241
  N      -3.969716     -1.210887      2.504889
  C      -2.713967     -1.942422      2.396048
  C      -1.716755     -1.381516      3.418659
  C      -0.275536     -1.791056      3.244192
  F      -0.063654     -3.161131      3.573283
  C      -8.572278     -0.955687      3.651334
  C      -8.584227     -2.463464      3.601675
  N      -7.225204     -3.034557      3.412192
  C      -7.183620     -4.486924      3.249484
  C      -7.856519     -5.305707      4.389610
  C      -7.347847     -4.978828      5.781181
  F      -7.751535     -5.997501      6.688180
  C       0.376760     -4.515222      8.114442
  C      -0.137884     -5.028785      6.764086
  N      -1.356346     -4.357186      6.313284
  C      -2.701527     -4.929499      6.485290
  C      -2.783713     -5.905649      7.662027
  C      -4.205002     -6.361793      7.884721
  F      -4.288574     -7.151559      9.066859
  H      -5.373920      1.582789      1.215282
  H      -5.637657      0.877120      2.849470
  H      -6.142063     -0.027627      1.391557
  H      -3.228469      0.707177      2.109333
  H      -3.713990     -0.168017      0.641042
  H      -4.728908     -1.827289      2.222952
  H      -2.281175     -1.786321      1.379577
  H      -2.065763     -1.644241      4.433863
  H      -1.734379     -0.283012      3.349428
  H       0.068459     -1.664566      2.198214
  H       0.374723     -1.211874      3.913286
  H      -8.169123     -0.572485      2.719016
  H      -7.935717     -0.603801      4.477278
  H      -9.606345     -0.528354      3.803941
  H      -9.205668     -2.797604      2.752936
  H      -9.094371     -2.812192      4.516514
  H      -6.586569     -2.766022      4.185881
  H      -7.766274     -4.709564      2.331198
  H      -8.947853     -5.160124      4.346932
  H      -7.671184     -6.372035      4.196406
  H      -6.242721     -4.922725      5.818704
  H      -7.757474     -4.035553      6.168627
  H       0.565974     -3.418664      8.062326
  H       1.323699     -5.024790      8.401502
  H      -0.361990     -4.699440      8.909925
  H       0.629569     -4.837961      6.005728
  H      -0.249566     -6.131995      6.810430
  H      -1.259617     -4.069589      5.342290
  H      -3.386063     -4.101058      6.715130
  H      -2.135932     -6.785320      7.534506
  H      -2.441916     -5.379557      8.556275
  H      -4.885352     -5.492637      8.011296
  H      -4.572094     -6.979739      7.060668
  N      -4.591426     -2.971093      4.971656
  H      -4.164080     -2.084935      5.254560
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.369411884357
  N      -2.941204     -3.387959      2.545030
  C      -2.231215     -4.166930      1.525232
  C      -2.096856     -5.618604      1.957465
  N      -3.363216     -6.092634      2.548900
  C      -4.417082     -6.356972      1.547411
  C      -5.788671     -6.202503      2.191325
  N      -5.828221     -4.978281      2.992517
  Mo     -4.151320     -4.311359      3.829418
  N      -3.247297     -5.483438      5.216321
  C      -2.556570     -6.694462      4.783031
  C      -3.175328     -7.211868      3.493679
  H      -2.633487     -7.495449      5.541896
  H      -1.471712     -6.509791      4.645308
  H      -4.169655     -7.627376      3.710503
  H      -2.559542     -8.014239      3.045187
  H      -6.546741     -6.153860      1.385950
  H      -6.040469     -7.099996      2.793424
  H      -4.307659     -5.605091      0.752913
  H      -4.294850     -7.357856      1.091980
  H      -1.212815     -3.776092      1.358201
  H      -2.758170     -4.090321      0.551179
  H      -1.327916     -5.681914      2.739714
  H      -1.781550     -6.259049      1.112315
  C      -5.345870      0.735085      1.811433
  C      -3.991790      0.044391      1.712873
  N      -3.972458     -1.189992      2.502559
  C      -2.720435     -1.947218      2.390526
  C      -1.713554     -1.404796      3.426554
  C      -0.272823     -1.823377      3.256536
  F      -0.076159     -3.194790      3.562052
  C      -8.498459     -0.977015      3.654321
  C      -8.545994     -2.495908      3.641055
  N      -7.217354     -3.058522      3.398970
  C      -7.194468     -4.508985      3.243712
  C      -7.860273     -5.322256      4.393154
  C      -7.344569     -4.992689      5.776797
  F      -7.739746     -6.010046      6.683256
  C       0.338296     -4.476012      8.118925
  C      -0.155722     -5.001498      6.768065
  N      -1.375129     -4.338080      6.305728
  C      -2.714767     -4.917131      6.475181
  C      -2.794749     -5.891399      7.655167
  C      -4.211941     -6.367157      7.867989
  F      -4.276666     -7.157374      9.039216
  H      -5.360818      1.665350      1.227760
  H      -5.582101      0.973782      2.854291
  H      -6.142033      0.083827      1.427306
  H      -3.207221      0.719575      2.100176
  H      -3.742827     -0.141136      0.642385
  H      -4.750946     -1.796960      2.217918
  H      -2.281723     -1.789273      1.376926
  H      -2.064459     -1.675712      4.431912
  H      -1.720875     -0.303527      3.371908
  H       0.073163     -1.683032      2.222613
  H       0.385399     -1.263202      3.936647
  H      -8.147515     -0.594221      2.687812
  H      -7.811169     -0.615956      4.432148
  H      -9.495748     -0.553469      3.861698
  H      -9.212023     -2.839637      2.832089
  H      -9.004921     -2.846358      4.589548
  H      -6.557077     -2.791195      4.144840
  H      -7.788944     -4.731909      2.333947
  H      -8.950345     -5.174819      4.357301
  H      -7.678995     -6.391473      4.203675
  H      -6.247888     -4.934213      5.809717
  H      -7.751471     -4.047605      6.164799
  H       0.495598     -3.387325      8.066245
  H       1.289651     -4.954820      8.405162
  H      -0.392655     -4.673519      8.916429
  H       0.619969     -4.808712      6.011114
  H      -0.258107     -6.102324      6.819995
  H      -1.273491     -4.054592      5.332658
  H      -3.407878     -4.091353      6.699249
  H      -2.135837     -6.761948      7.526560
  H      -2.462857     -5.362650      8.557753
  H      -4.902734     -5.519501      8.001280
  H      -4.570557     -6.991283      7.037673
  N      -4.619794     -2.968456      4.956055
  H      -4.195581     -2.069560      5.223757
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.366479853081
  N      -2.932767     -3.364178      2.556793
  C      -2.218330     -4.141333      1.538057
  C      -2.086679     -5.593386      1.960696
  N      -3.354309     -6.067114      2.546620
  C      -4.407646     -6.320241      1.544385
  C      -5.779387     -6.168385      2.192520
  N      -5.820343     -4.951818      3.003447
  Mo     -4.140475     -4.292686      3.838467
  N      -3.236351     -5.475405      5.211491
  C      -2.550893     -6.687154      4.771458
  C      -3.170252     -7.192002      3.480678
  H      -2.633460     -7.490502      5.523526
  H      -1.465464     -6.509119      4.635414
  H      -4.165224     -7.603191      3.695520
  H      -2.557589     -7.992919      3.025168
  H      -6.537136     -6.112653      1.389854
  H      -6.030380     -7.069180      2.787077
  H      -4.297456     -5.563003      0.756530
  H      -4.285876     -7.317049      1.080307
  H      -1.200610     -3.750676      1.374892
  H      -2.741437     -4.061443      0.564182
  H      -1.321264     -5.662512      2.742711
  H      -1.769536     -6.228718      1.112827
  C      -5.396337      0.609316      1.731824
  C      -4.016835     -0.005810      1.668335
  N      -3.990406     -1.200185      2.474008
  C      -2.730017     -1.926380      2.382654
  C      -1.745712     -1.353682      3.409358
  C      -0.297826     -1.783927      3.261387
  F      -0.106775     -3.161343      3.626390
  C      -8.444280     -0.955586      3.669780
  C      -8.504537     -2.492330      3.712350
  N      -7.201998     -3.039423      3.418569
  C      -7.186600     -4.486897      3.262341
  C      -7.848037     -5.304889      4.410037
  C      -7.334247     -4.975065      5.792239
  F      -7.736919     -5.988601      6.699551
  C       0.357221     -4.530670      8.150255
  C      -0.140829     -5.036458      6.791096
  N      -1.356138     -4.350611      6.327822
  C      -2.710171     -4.921613      6.479533
  C      -2.827174     -5.911756      7.660836
  C      -4.271634     -6.387981      7.821611
  F      -4.368544     -7.190242      8.987186
  H      -5.398501      1.544765      1.149096
  H      -5.698471      0.825734      2.786734
  H      -6.160259     -0.080708      1.312438
  H      -3.272897      0.698158      2.053505
  H      -3.718301     -0.195659      0.614534
  H      -4.742892     -1.819478      2.202768
  H      -2.287793     -1.776663      1.367867
  H      -2.116029     -1.599496      4.427638
  H      -1.752901     -0.248446      3.317155
  H       0.070785     -1.678968      2.212621
  H       0.346241     -1.195862      3.931016
  H      -8.158840     -0.579331      2.666038
  H      -7.705288     -0.563804      4.394534
  H      -9.411662     -0.542038      3.925529
  H      -9.216106     -2.864350      2.947868
  H      -8.903066     -2.839020      4.696158
  H      -6.518325     -2.769539      4.134683
  H      -7.788138     -4.706273      2.358987
  H      -8.939023     -5.160996      4.376146
  H      -7.664610     -6.373818      4.218201
  H      -6.240362     -4.919302      5.825487
  H      -7.737652     -4.026528      6.176627
  H       0.508963     -3.444100      8.115484
  H       1.308387     -5.005963      8.426339
  H      -0.366495     -4.743256      8.945970
  H       0.643084     -4.840384      6.038509
  H      -0.255316     -6.139950      6.830366
  H      -1.250360     -4.051722      5.353487
  H      -3.403236     -4.088576      6.693931
  H      -2.164083     -6.782382      7.540831
  H      -2.513910     -5.397126      8.589991
  H      -4.977041     -5.552807      7.945699
  H      -4.607901     -6.997324      6.964704
  N      -4.606677     -2.967480      4.976159
  H      -4.181648     -2.056531      5.237430
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.369649500542
  N      -2.939018     -3.383101      2.549049
  C      -2.228796     -4.163353      1.529484
  C      -2.092785     -5.614217      1.962213
  N      -3.357733     -6.088239      2.554668
  C      -4.410480     -6.353357      1.553854
  C      -5.780686     -6.198007      2.197589
  N      -5.822606     -4.972605      2.996475
  Mo     -4.146485     -4.305523      3.834282
  N      -3.236289     -5.473590      5.217765
  C      -2.549036     -6.687661      4.785955
  C      -3.169459     -7.206381      3.498683
  H      -2.626734     -7.486267      5.546330
  H      -1.464391     -6.506059      4.646037
  H      -4.163114     -7.620085      3.717315
  H      -2.555300     -8.009475      3.049389
  H      -6.537518     -6.151875      1.392887
  H      -6.031299     -7.093747      2.800158
  H      -4.301016     -5.602646      0.759954
  H      -4.288015     -7.354204      1.098671
  H      -1.211611     -3.771779      1.361271
  H      -2.756172     -4.088714      0.556017
  H      -1.323783     -5.675991      2.743587
  H      -1.777540     -6.255059      1.117229
  C      -5.362277      0.713507      1.814129
  C      -4.004083      0.034205      1.714130
  N      -3.976273     -1.190706      2.505250
  C      -2.722146     -1.942757      2.389200
  C      -1.714457     -1.393302      3.419665
  C      -0.274469     -1.816017      3.248937
  F      -0.080264     -3.187609      3.567556
  C      -8.503591     -0.978323      3.644070
  C      -8.545260     -2.500538      3.644498
  N      -7.216894     -3.053872      3.396403
  C      -7.190352     -4.504293      3.241891
  C      -7.860420     -5.316581      4.388659
  C      -7.355423     -4.976848      5.777291
  F      -7.767289     -5.981953      6.694246
  C       0.364325     -4.508300      8.118101
  C      -0.142694     -5.024125      6.770182
  N      -1.357105     -4.341333      6.317748
  C      -2.705209     -4.909836      6.479309
  C      -2.805150     -5.885825      7.662135
  C      -4.232875     -6.362186      7.849611
  F      -4.312270     -7.158306      9.014041
  H      -5.375931      1.650389      1.234855
  H      -5.608190      0.943785      2.863371
  H      -6.153536      0.056703      1.420885
  H      -3.226693      0.713069      2.095469
  H      -3.751122     -0.153503      0.647256
  H      -4.750986     -1.798609      2.228651
  H      -2.287165     -1.786893      1.372560
  H      -2.066393     -1.656210      4.428660
  H      -1.719646     -0.291689      3.357209
  H       0.072020     -1.686233      2.210785
  H       0.384947     -1.248514      3.923735
  H      -8.169087     -0.596067      2.671192
  H      -7.806065     -0.604871      4.409583
  H      -9.498442     -0.563552      3.860981
  H      -9.218433     -2.856235      2.844079
  H      -8.991931     -2.850410      4.598829
  H      -6.554683     -2.783900      4.139238
  H      -7.781308     -4.728854      2.330100
  H      -8.953149     -5.172880      4.343568
  H      -7.672679     -6.387447      4.204032
  H      -6.256153     -4.928426      5.819023
  H      -7.761123     -4.021702      6.152221
  H       0.522507     -3.422096      8.072545
  H       1.314207     -4.989622      8.389440
  H      -0.356874     -4.707516      8.920383
  H       0.632279     -4.837499      6.010196
  H      -0.257715     -6.124761      6.817457
  H      -1.253013     -4.047209      5.347692
  H      -3.394479     -4.076534      6.695432
  H      -2.144256     -6.756168      7.541215
  H      -2.483758     -5.360241      8.575442
  H      -4.927723     -5.521039      7.980331
  H      -4.582210     -6.978078      7.007563
  N      -4.620208     -2.970287      4.966321
  H      -4.209952     -2.057989      5.218103
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.368748344404
  N      -2.958416     -3.378430      2.540464
  C      -2.251105     -4.149972      1.512357
  C      -2.100218     -5.602274      1.942177
  N      -3.357804     -6.090070      2.548756
  C      -4.421852     -6.367032      1.557680
  C      -5.791604     -6.222413      2.215508
  N      -5.834223     -4.989760      3.003276
  Mo     -4.152631     -4.311794      3.830125
  N      -3.216632     -5.474414      5.208506
  C      -2.519863     -6.681043      4.775213
  C      -3.147815     -7.207314      3.493608
  H      -2.582155     -7.479314      5.538769
  H      -1.437506     -6.487065      4.626139
  H      -4.136996     -7.632967      3.721992
  H      -2.527964     -8.003934      3.039806
  H      -6.560280     -6.189882      1.416022
  H      -6.027844     -7.117816      2.831151
  H      -4.327393     -5.616168      0.757376
  H      -4.294366     -7.368939      1.105646
  H      -1.236641     -3.750423      1.335019
  H      -2.789030     -4.075915      0.543998
  H      -1.321042     -5.659519      2.715408
  H      -1.788033     -6.238399      1.093202
  C      -5.356376      0.731895      1.800274
  C      -3.999008      0.055030      1.717396
  N      -3.996459     -1.189441      2.503658
  C      -2.743676     -1.936649      2.397550
  C      -1.749671     -1.400126      3.441510
  C      -0.304286     -1.826014      3.290943
  F      -0.111629     -3.201966      3.604063
  C      -8.469932     -0.970825      3.605372
  C      -8.530193     -2.492124      3.635311
  N      -7.212434     -3.065846      3.393631
  C      -7.199163     -4.516887      3.250498
  C      -7.873779     -5.319365      4.404294
  C      -7.361179     -4.994135      5.780776
  F      -7.780013     -6.000688      6.678679
  C       0.364819     -4.544967      8.129600
  C      -0.140144     -5.034018      6.766342
  N      -1.347524     -4.342667      6.317721
  C      -2.689794     -4.907770      6.471043
  C      -2.787918     -5.870988      7.655402
  C      -4.207954     -6.333702      7.859157
  F      -4.290302     -7.111351      9.043887
  H      -5.357378      1.648216      1.213301
  H      -5.605645      0.973041      2.833582
  H      -6.156736      0.081598      1.415106
  H      -3.213274      0.734766      2.123418
  H      -3.732510     -0.118315      0.642078
  H      -4.770931     -1.799216      2.204562
  H      -2.302110     -1.766066      1.389746
  H      -2.116921     -1.674240      4.445113
  H      -1.754046     -0.296289      3.381867
  H       0.058193     -1.684317      2.259105
  H       0.343540     -1.269041      3.977912
  H      -8.132706     -0.611398      2.619029
  H      -7.770263     -0.593053      4.363755
  H      -9.456951     -0.538083      3.818489
  H      -9.202903     -2.852075      2.839763
  H      -8.981633     -2.819642      4.599881
  H      -6.550038     -2.799119      4.133890
  H      -7.791507     -4.741592      2.341158
  H      -8.957216     -5.165205      4.369561
  H      -7.703681     -6.386129      4.220619
  H      -6.269448     -4.947634      5.821409
  H      -7.746701     -4.048974      6.162085
  H       0.554156     -3.454625      8.091019
  H       1.307809     -5.057587      8.417650
  H      -0.382105     -4.738998      8.921188
  H       0.639321     -4.843694      6.012615
  H      -0.265511     -6.133009      6.801437
  H      -1.240754     -4.036568      5.350649
  H      -3.376443     -4.077022      6.684033
  H      -2.133981     -6.747310      7.541571
  H      -2.461977     -5.335347      8.554624
  H      -4.897479     -5.473431      7.974558
  H      -4.559226     -6.965844      7.028125
  N      -4.634971     -2.984601      4.968201
  H      -4.250922     -2.059758      5.203911
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.369935613900
  N      -2.948766     -3.381678      2.544124
  C      -2.242349     -4.157891      1.518921
  C      -2.095429     -5.608703      1.952256
  N      -3.354484     -6.090613      2.554833
  C      -4.413023     -6.365474      1.560674
  C      -5.781810     -6.215423      2.212503
  N      -5.825433     -4.982489      2.999340
  Mo     -4.147323     -4.307821      3.832848
  N      -3.218913     -5.468210      5.212713
  C      -2.527896     -6.680061      4.782463
  C      -3.153077     -7.206058      3.500463
  H      -2.596480     -7.476205      5.546656
  H      -1.444940     -6.492622      4.635445
  H      -4.143589     -7.625671      3.726035
  H      -2.536345     -8.006409      3.049490
  H      -6.545785     -6.182076      1.411493
  H      -6.022021     -7.108521      2.826208
  H      -4.312725     -5.616700      0.761863
  H      -4.287403     -7.367888      1.109558
  H      -1.227803     -3.760739      1.342534
  H      -2.778250     -4.085972      0.549504
  H      -1.319586     -5.665602      2.727972
  H      -1.782686     -6.247997      1.105438
  C      -5.368523      0.724099      1.836770
  C      -4.013291      0.040013      1.727280
  N      -3.986030     -1.189999      2.514989
  C      -2.731778     -1.940056      2.394569
  C      -1.724111     -1.397927      3.428620
  C      -0.283071     -1.819943      3.257429
  F      -0.088501     -3.193255      3.567851
  C      -8.493148     -0.976597      3.607855
  C      -8.540248     -2.497730      3.624541
  N      -7.214181     -3.059992      3.386954
  C      -7.192405     -4.511339      3.240337
  C      -7.868459     -5.316377      4.389701
  C      -7.365619     -4.977495      5.774734
  F      -7.791965     -5.974931      6.688073
  C       0.376711     -4.545043      8.123465
  C      -0.134666     -5.038352      6.766670
  N      -1.342618     -4.341480      6.322901
  C      -2.690896     -4.903107      6.475618
  C      -2.799234     -5.872138      7.660694
  C      -4.227759     -6.330504      7.856327
  F      -4.318717     -7.122752      9.026530
  H      -5.383550      1.660075      1.258299
  H      -5.604701      0.955238      2.886256
  H      -6.165707      0.072056      1.450029
  H      -3.229891      0.715659      2.108538
  H      -3.767687     -0.144220      0.657136
  H      -4.760643     -1.798413      2.235094
  H      -2.298194     -1.776709      1.379402
  H      -2.076541     -1.668208      4.435381
  H      -1.729904     -0.295837      3.372554
  H       0.064228     -1.682758      2.220956
  H       0.375753     -1.257900      3.935912
  H      -8.154099     -0.607527      2.629584
  H      -7.798016     -0.598083      4.371876
  H      -9.486305     -0.554084      3.818292
  H      -9.208928     -2.857996      2.823996
  H      -8.993457     -2.835312      4.581535
  H      -6.556257     -2.790898      4.132847
  H      -7.781171     -4.737818      2.327947
  H      -8.957721     -5.168156      4.344089
  H      -7.687214     -6.386784      4.209530
  H      -6.269393     -4.937144      5.822126
  H      -7.759375     -4.020622      6.144555
  H       0.548986     -3.459262      8.088518
  H       1.321973     -5.041392      8.394748
  H      -0.351518     -4.745985      8.921814
  H       0.641490     -4.850154      6.008824
  H      -0.260244     -6.137006      6.802185
  H      -1.235470     -4.034702      5.356526
  H      -3.376119     -4.066891      6.685962
  H      -2.148952     -6.751802      7.545997
  H      -2.471734     -5.342850      8.565029
  H      -4.910005     -5.475422      7.981906
  H      -4.583797     -6.946586      7.020834
  N      -4.633058     -2.982174      4.971886
  H      -4.249137     -2.052631      5.198912
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.369939542289
  N      -2.950696     -3.379785      2.546070
  C      -2.245324     -4.159437      1.521635
  C      -2.095441     -5.608434      1.958918
  N      -3.351977     -6.089899      2.564802
  C      -4.409499     -6.369344      1.572531
  C      -5.776271     -6.217108      2.224017
  N      -5.823062     -4.980607      3.004882
  Mo     -4.145627     -4.302328      3.837855
  N      -3.207065     -5.454031      5.216274
  C      -2.519696     -6.670088      4.790127
  C      -3.148223     -7.201715      3.512189
  H      -2.587693     -7.461827      5.558569
  H      -1.437093     -6.485284      4.638844
  H      -4.137483     -7.619967      3.741663
  H      -2.533041     -8.003372      3.061730
  H      -6.538846     -6.189241      1.423986
  H      -6.014632     -7.106517      2.840465
  H      -4.309687     -5.624212      0.772382
  H      -4.283587     -7.372997      1.124640
  H      -1.232729     -3.761514      1.341833
  H      -2.783076     -4.092358      0.553368
  H      -1.318946     -5.661431      2.733312
  H      -1.783381     -6.249888      1.113225
  C      -5.368251      0.725166      1.850700
  C      -4.011173      0.048533      1.738567
  N      -3.986142     -1.189559      2.519048
  C      -2.731897     -1.938567      2.394912
  C      -1.721750     -1.395596      3.424236
  C      -0.282440     -1.816632      3.244432
  F      -0.086961     -3.190199      3.554362
  C      -8.516545     -0.984674      3.589727
  C      -8.553267     -2.505885      3.612898
  N      -7.221618     -3.059790      3.381537
  C      -7.192466     -4.512135      3.238368
  C      -7.871772     -5.314950      4.386362
  C      -7.382787     -4.956756      5.776982
  F      -7.829704     -5.934610      6.708587
  C       0.405751     -4.580045      8.120924
  C      -0.123302     -5.059251      6.767036
  N      -1.324699     -4.339636      6.335230
  C      -2.680061     -4.888881      6.480256
  C      -2.802073     -5.854180      7.667621
  C      -4.230592     -6.334929      7.827494
  F      -4.319653     -7.121260      8.994009
  H      -5.382789      1.657321      1.275112
  H      -5.608014      0.953536      2.897961
  H      -6.164450      0.073320      1.463877
  H      -3.228472      0.725229      2.127501
  H      -3.762256     -0.126282      0.664106
  H      -4.760301     -1.797771      2.231683
  H      -2.300842     -1.775859      1.378075
  H      -2.069590     -1.665288      4.433529
  H      -1.728478     -0.294020      3.368239
  H       0.059206     -1.680916      2.204860
  H       0.379986     -1.253239      3.919338
  H      -8.180082     -0.617331      2.612077
  H      -7.822575     -0.596914      4.351291
  H      -9.513452     -0.569224      3.797611
  H      -9.219731     -2.875449      2.813471
  H      -9.005491     -2.842733      4.568543
  H      -6.568093     -2.786731      4.130889
  H      -7.776902     -4.743600      2.323839
  H      -8.965033     -5.173520      4.328071
  H      -7.679530     -6.388542      4.215637
  H      -6.284331     -4.929946      5.835231
  H      -7.775537     -3.984015      6.125858
  H       0.590942     -3.495028      8.092885
  H       1.347093     -5.090180      8.378860
  H      -0.317384     -4.776827      8.923437
  H       0.652439     -4.880355      6.005295
  H      -0.266781     -6.158054      6.797246
  H      -1.214234     -4.021929      5.373162
  H      -3.360762     -4.046434      6.682598
  H      -2.136583     -6.721579      7.563465
  H      -2.499048     -5.320720      8.587061
  H      -4.935007     -5.497700      7.944190
  H      -4.561440     -6.959815      6.974685
  N      -4.640376     -2.983137      4.980440
  H      -4.278609     -2.039073      5.187586
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.370334225880
  N      -2.955072     -3.379797      2.543011
  C      -2.252695     -4.156636      1.514828
  C      -2.095074     -5.604732      1.952486
  N      -3.347179     -6.090481      2.564591
  C      -4.407757     -6.375338      1.577138
  C      -5.772822     -6.224869      2.233740
  N      -5.821839     -4.983450      3.005585
  Mo     -4.143469     -4.302615      3.837182
  N      -3.192663     -5.446141      5.211940
  C      -2.504381     -6.662124      4.787733
  C      -3.135827     -7.199280      3.513832
  H      -2.566903     -7.451046      5.559460
  H      -1.423037     -6.474855      4.631167
  H      -4.123032     -7.620179      3.748257
  H      -2.519615     -8.000280      3.063398
  H      -6.539406     -6.206271      1.437298
  H      -6.003728     -7.111320      2.857346
  H      -4.313363     -5.631933      0.774349
  H      -4.280501     -7.379894      1.131606
  H      -1.242698     -3.754633      1.329403
  H      -2.796186     -4.092013      0.549796
  H      -1.314538     -5.653678      2.723229
  H      -1.784121     -6.245449      1.105898
  C      -5.371539      0.732764      1.868465
  C      -4.018485      0.047046      1.748835
  N      -3.990359     -1.189222      2.527925
  C      -2.735562     -1.937818      2.398865
  C      -1.723400     -1.399537      3.429266
  C      -0.284095     -1.821385      3.245698
  F      -0.090229     -3.196779      3.547268
  C      -8.521097     -0.989107      3.572217
  C      -8.555238     -2.510078      3.600728
  N      -7.221879     -3.062536      3.375617
  C      -7.191635     -4.515037      3.235581
  C      -7.874179     -5.315744      4.383132
  C      -7.387830     -4.959928      5.772645
  F      -7.846776     -5.933880      6.698588
  C       0.418670     -4.612837      8.122113
  C      -0.114630     -5.071995      6.762245
  N      -1.310771     -4.337282      6.339523
  C      -2.669178     -4.879953      6.477199
  C      -2.803801     -5.841996      7.667637
  C      -4.239523     -6.297269      7.836482
  F      -4.348165     -7.088529      9.002271
  H      -5.384824      1.670614      1.296339
  H      -5.602478      0.958224      2.918097
  H      -6.174586      0.086561      1.480122
  H      -3.230264      0.717999      2.130589
  H      -3.779808     -0.130467      0.676473
  H      -4.765385     -1.797402      2.243092
  H      -2.305642     -1.771005      1.382405
  H      -2.070122     -1.673367      4.437657
  H      -1.729564     -0.297161      3.377922
  H       0.056051     -1.680067      2.207204
  H       0.380323     -1.263147      3.922331
  H      -8.183778     -0.624497      2.593902
  H      -7.828973     -0.597641      4.333120
  H      -9.518969     -0.574892      3.777192
  H      -9.218648     -2.883673      2.800810
  H      -9.009739     -2.844754      4.555914
  H      -6.572509     -2.789355      4.128117
  H      -7.774262     -4.747765      2.320457
  H      -8.965810     -5.172919      4.324565
  H      -7.685184     -6.388390      4.213045
  H      -6.290633     -4.937752      5.837786
  H      -7.773981     -3.988017      6.119293
  H       0.609858     -3.529695      8.106942
  H       1.356837     -5.130358      8.373614
  H      -0.304531     -4.815204      8.922856
  H       0.662005     -4.891122      6.001689
  H      -0.267938     -6.169061      6.780947
  H      -1.197994     -4.009967      5.380996
  H      -3.345953     -4.032084      6.673068
  H      -2.153071     -6.723115      7.568242
  H      -2.490141     -5.308910      8.578767
  H      -4.923473     -5.444580      7.953712
  H      -4.583911     -6.911495      6.991176
  N      -4.650512     -2.990958      4.984379
  H      -4.307769     -2.034483      5.165922
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.370682226910
  N      -2.964359     -3.386396      2.539140
  C      -2.271157     -4.155372      1.501619
  C      -2.099837     -5.600560      1.939701
  N      -3.343254     -6.091206      2.563941
  C      -4.411725     -6.385598      1.587291
  C      -5.772603     -6.237313      2.256405
  N      -5.823204     -4.984316      3.006564
  Mo     -4.143067     -4.304364      3.839672
  N      -3.171381     -5.430362      5.207243
  C      -2.481823     -6.645259      4.785060
  C      -3.119925     -7.192657      3.519432
  H      -2.532614     -7.429094      5.562992
  H      -1.403249     -6.452589      4.616696
  H      -4.104322     -7.616502      3.764150
  H      -2.503134     -7.994695      3.071244
  H      -6.550683     -6.240082      1.468900
  H      -5.986205     -7.116535      2.898795
  H      -4.329011     -5.645615      0.777763
  H      -4.284229     -7.392469      1.146754
  H      -1.265997     -3.745526      1.304260
  H      -2.827742     -4.093930      0.543664
  H      -1.311097     -5.642160      2.703532
  H      -1.792158     -6.240471      1.091353
  C      -5.383341      0.720984      1.890032
  C      -4.030918      0.036914      1.764108
  N      -3.996306     -1.195883      2.541741
  C      -2.739746     -1.942251      2.412316
  C      -1.732395     -1.416389      3.454763
  C      -0.292168     -1.837603      3.274876
  F      -0.101015     -3.216643      3.559277
  C      -8.514253     -0.978688      3.541871
  C      -8.552375     -2.499576      3.572546
  N      -7.218887     -3.059629      3.364096
  C      -7.191564     -4.512662      3.229849
  C      -7.878596     -5.310250      4.376849
  C      -7.393311     -4.965790      5.765985
  F      -7.872122     -5.938157      6.680934
  C       0.428599     -4.657238      8.118584
  C      -0.107706     -5.076405      6.746925
  N      -1.296874     -4.317883      6.344253
  C      -2.654160     -4.860002      6.471981
  C      -2.791865     -5.816682      7.662156
  C      -4.225130     -6.263179      7.837173
  F      -4.338880     -7.052187      9.006778
  H      -5.400611      1.666611      1.324000
  H      -5.615035      0.940097      2.946025
  H      -6.179260      0.073892      1.497588
  H      -3.246805      0.708177      2.140276
  H      -3.795473     -0.142654      0.693767
  H      -4.767284     -1.806985      2.259358
  H      -2.303532     -1.765374      1.401099
  H      -2.083084     -1.701551      4.457027
  H      -1.738555     -0.313444      3.414416
  H       0.052125     -1.682229      2.241288
  H       0.369873     -1.291460      3.960869
  H      -8.162424     -0.618730      2.563716
  H      -7.833434     -0.589975      4.312943
  H      -9.512459     -0.557266      3.733956
  H      -9.204210     -2.871011      2.763817
  H      -9.020624     -2.829980      4.525836
  H      -6.580119     -2.789485      4.126086
  H      -7.771595     -4.745968      2.313302
  H      -8.967086     -5.161049      4.320334
  H      -7.699397     -6.381790      4.204619
  H      -6.297225     -4.949852      5.842026
  H      -7.772698     -3.994994      6.112326
  H       0.627525     -3.577773      8.129211
  H       1.362563     -5.186694      8.358325
  H      -0.296346     -4.873856      8.915467
  H       0.668543     -4.884600      5.989004
  H      -0.274380     -6.168896      6.739969
  H      -1.183699     -3.980683      5.390500
  H      -3.327574     -4.011524      6.662920
  H      -2.146457     -6.701423      7.565280
  H      -2.474610     -5.279578      8.565839
  H      -4.902343     -5.400797      7.951719
  H      -4.572668     -6.879284      6.995615
  N      -4.669547     -2.995662      4.986181
  H      -4.347287     -2.019964      5.106346
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.371041955502
  N      -2.973610     -3.391866      2.536480
  C      -2.287876     -4.153628      1.490111
  C      -2.099506     -5.595131      1.929599
  N      -3.333276     -6.090307      2.565798
  C      -4.407107     -6.395769      1.600423
  C      -5.763029     -6.248907      2.280019
  N      -5.821087     -4.985127      3.009021
  Mo     -4.139783     -4.304624      3.844933
  N      -3.141817     -5.404812      5.203090
  C      -2.453506     -6.621835      4.785016
  C      -3.097747     -7.181886      3.528728
  H      -2.493712     -7.397961      5.570087
  H      -1.378038     -6.426449      4.604501
  H      -4.078278     -7.607511      3.783914
  H      -2.480381     -7.985655      3.084173
  H      -6.548866     -6.273892      1.502042
  H      -5.958575     -7.119779      2.938178
  H      -4.335363     -5.660917      0.785544
  H      -4.278068     -7.405073      1.165608
  H      -1.289589     -3.733998      1.280329
  H      -2.857249     -4.098483      0.539865
  H      -1.303735     -5.626808      2.686158
  H      -1.793766     -6.235096      1.080480
  C      -5.381036      0.727259      1.908374
  C      -4.030228      0.039312      1.785708
  N      -4.002573     -1.203696      2.554825
  C      -2.744564     -1.946575      2.427433
  C      -1.745491     -1.429977      3.478820
  C      -0.304875     -1.849534      3.299688
  F      -0.114103     -3.232892      3.574825
  C      -8.532033     -0.992737      3.517223
  C      -8.563188     -2.513987      3.550620
  N      -7.225713     -3.064816      3.351141
  C      -7.191566     -4.518728      3.223518
  C      -7.880479     -5.314962      4.369928
  C      -7.405391     -4.963381      5.762256
  F      -7.911101     -5.919463      6.679585
  C       0.465646     -4.733846      8.100538
  C      -0.090883     -5.099447      6.722963
  N      -1.266715     -4.299517      6.354672
  C      -2.632379     -4.829524      6.468324
  C      -2.797701     -5.780826      7.664637
  C      -4.244459     -6.195718      7.836230
  F      -4.390947     -6.993999      8.999841
  H      -5.391880      1.673345      1.347044
  H      -5.613291      0.943090      2.960357
  H      -6.180977      0.087267      1.509829
  H      -3.241411      0.707228      2.172584
  H      -3.792662     -0.131408      0.712179
  H      -4.770775     -1.816772      2.262024
  H      -2.301220     -1.758596      1.421960
  H      -2.101526     -1.723315      4.478788
  H      -1.752919     -0.326857      3.444648
  H       0.042652     -1.686544      2.265598
  H       0.354470     -1.308629      3.991349
  H      -8.180114     -0.629657      2.541008
  H      -7.854560     -0.598556      4.288874
  H      -9.532602     -0.578956      3.705745
  H      -9.209958     -2.891864      2.740811
  H      -9.033007     -2.847428      4.501223
  H      -6.594589     -2.792105      4.118732
  H      -7.767593     -4.757598      2.305503
  H      -8.969990     -5.167871      4.307635
  H      -7.699315     -6.388319      4.202303
  H      -6.311017     -4.961006      5.855793
  H      -7.778570     -3.982181      6.092735
  H       0.686171     -3.658579      8.143686
  H       1.391287     -5.288777      8.313375
  H      -0.254940     -4.960764      8.897286
  H       0.681095     -4.901707      5.964403
  H      -0.284492     -6.186055      6.682938
  H      -1.151688     -3.945600      5.408384
  H      -3.297383     -3.969577      6.644161
  H      -2.169621     -6.681854      7.579104
  H      -2.473857     -5.245042      8.562918
  H      -4.897352     -5.317386      7.950881
  H      -4.603039     -6.793391      6.997873
  N      -4.683176     -2.997197      4.986877
  H      -4.399389     -2.002791      5.040463
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.371386422054
  N      -2.987148     -3.390920      2.538051
  C      -2.308017     -4.147611      1.482761
  C      -2.101667     -5.587362      1.922843
  N      -3.325292     -6.089208      2.572681
  C      -4.405116     -6.410115      1.619154
  C      -5.756766     -6.265278      2.306398
  N      -5.823752     -4.991944      3.017801
  Mo     -4.140622     -4.304929      3.855010
  N      -3.110845     -5.379932      5.202838
  C      -2.420348     -6.597138      4.788083
  C      -3.072515     -7.171514      3.541587
  H      -2.447360     -7.366563      5.579810
  H      -1.348549     -6.395469      4.595555
  H      -4.047566     -7.602193      3.808464
  H      -2.452917     -7.974248      3.098303
  H      -6.546681     -6.309922      1.535078
  H      -5.937370     -7.128699      2.976825
  H      -4.344476     -5.682541      0.798026
  H      -4.273095     -7.422538      1.192541
  H      -1.316562     -3.718394      1.260392
  H      -2.889765     -4.099356      0.539914
  H      -1.298144     -5.609246      2.671025
  H      -1.799005     -6.227331      1.072630
  C      -5.371280      0.747583      1.918941
  C      -4.027995      0.040961      1.801088
  N      -4.009156     -1.197519      2.571590
  C      -2.752883     -1.945492      2.441369
  C      -1.752595     -1.438112      3.496620
  C      -0.312712     -1.857268      3.307513
  F      -0.124885     -3.244096      3.562913
  C      -8.551156     -1.006230      3.484528
  C      -8.574569     -2.526561      3.525079
  N      -7.232249     -3.073085      3.341813
  C      -7.195548     -4.527399      3.222775
  C      -7.893567     -5.313867      4.371195
  C      -7.428160     -4.956993      5.763416
  F      -7.962001     -5.893040      6.680382
  C       0.497664     -4.811149      8.090931
  C      -0.079436     -5.123101      6.709991
  N      -1.238337     -4.282281      6.375087
  C      -2.609409     -4.799810      6.470501
  C      -2.797183     -5.741138      7.671426
  C      -4.246511     -6.162964      7.813005
  F      -4.398957     -6.958255      8.972880
  H      -5.366741      1.697290      1.357830
  H      -5.596186      0.963827      2.968967
  H      -6.188831      0.119449      1.513265
  H      -3.226166      0.697097      2.183811
  H      -3.797240     -0.135124      0.732234
  H      -4.781085     -1.807303      2.279685
  H      -2.306907     -1.751949      1.437891
  H      -2.108826     -1.739329      4.494825
  H      -1.758768     -0.334082      3.473417
  H       0.031068     -1.683833      2.274704
  H       0.352370     -1.324882      4.003764
  H      -8.193142     -0.646290      2.512501
  H      -7.881737     -0.603279      4.259742
  H      -9.557019     -0.597626      3.661445
  H      -9.212249     -2.912936      2.711614
  H      -9.051725     -2.857079      4.470451
  H      -6.611040     -2.798027      4.116049
  H      -7.765745     -4.771004      2.302869
  H      -8.980355     -5.162070      4.303388
  H      -7.717379     -6.387579      4.211222
  H      -6.337283     -4.972625      5.872415
  H      -7.784168     -3.967433      6.078243
  H       0.750841     -3.739675      8.159927
  H       1.412056     -5.401777      8.280700
  H      -0.226173     -5.040123      8.887759
  H       0.691824     -4.925131      5.950304
  H      -0.303261     -6.203032      6.641586
  H      -1.118625     -3.906766      5.436336
  H      -3.268775     -3.934141      6.631523
  H      -2.163087     -6.638009      7.602157
  H      -2.492675     -5.198784      8.577906
  H      -4.910772     -5.291353      7.920441
  H      -4.587724     -6.765038      6.960771
  N      -4.695600     -2.999247      4.993334
  H      -4.475353     -1.987891      4.992431
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5652.773956783436
  N      -2.995992     -3.388364      2.537789
  C      -2.323660     -4.144030      1.475719
  C      -2.105038     -5.583034      1.916165
  N      -3.320201     -6.089699      2.577560
  C      -4.404778     -6.425406      1.634381
  C      -5.752026     -6.281353      2.326646
  N      -5.825351     -4.999795      3.023086
  Mo     -4.141095     -4.305010      3.862309
  N      -3.083918     -5.357434      5.200361
  C      -2.395563     -6.577480      4.788654
  C      -3.055086     -7.163498      3.551214
  H      -2.414880     -7.341054      5.586241
  H      -1.326316     -6.373938      4.586737
  H      -4.025782     -7.596771      3.828008
  H      -2.435024     -7.966233      3.108727
  H      -6.544396     -6.342424      1.559062
  H      -5.922231     -7.138006      3.007798
  H      -4.352919     -5.706248      0.806304
  H      -4.271269     -7.441395      1.217024
  H      -1.337610     -3.709057      1.242850
  H      -2.914805     -4.101708      0.538534
  H      -1.295285     -5.597778      2.657142
  H      -1.806552     -6.224082      1.065221
  C      -5.379115      0.742719      1.942722
  C      -4.028656      0.058334      1.818657
  N      -4.009563     -1.190754      2.581005
  C      -2.755471     -1.943291      2.447777
  C      -1.756225     -1.444879      3.509940
  C      -0.316376     -1.863731      3.319097
  F      -0.132393     -3.253087      3.558086
  C      -8.561570     -1.014846      3.450744
  C      -8.580601     -2.535386      3.502517
  N      -7.235591     -3.080836      3.332381
  C      -7.197816     -4.534877      3.217824
  C      -7.907749     -5.312098      4.364415
  C      -7.457984     -4.942968      5.760274
  F      -8.023518     -5.853455      6.685268
  C       0.525665     -4.885874      8.083839
  C      -0.065685     -5.146926      6.698297
  N      -1.208432     -4.271063      6.392141
  C      -2.584147     -4.774919      6.470138
  C      -2.790082     -5.704708      7.674657
  C      -4.239115     -6.120520      7.805723
  F      -4.397569     -6.909411      8.967342
  H      -5.383596      1.685831      1.383698
  H      -5.619652      0.956546      2.996236
  H      -6.177885      0.102704      1.541218
  H      -3.240133      0.724281      2.212647
  H      -3.784179     -0.105559      0.740354
  H      -4.780489     -1.797370      2.278291
  H      -2.306892     -1.746746      1.445803
  H      -2.116372     -1.753193      4.503809
  H      -1.759966     -0.340043      3.498000
  H       0.029364     -1.679959      2.290773
  H       0.349910     -1.340440      4.023395
  H      -8.198113     -0.661011      2.478895
  H      -7.898514     -0.602992      4.227585
  H      -9.569625     -0.608222      3.617941
  H      -9.210458     -2.929907      2.686086
  H      -9.064524     -2.860335      4.445996
  H      -6.622563     -2.803874      4.111622
  H      -7.760340     -4.781176      2.294674
  H      -8.994810     -5.158467      4.284662
  H      -7.730075     -6.387457      4.213615
  H      -6.368148     -4.980248      5.886245
  H      -7.797908     -3.939733      6.053235
  H       0.789772     -3.823622      8.185273
  H       1.432017     -5.489264      8.245542
  H      -0.190237     -5.132109      8.878882
  H       0.708324     -4.947259      5.938787
  H      -0.314699     -6.219603      6.603177
  H      -1.082967     -3.871656      5.460701
  H      -3.235757     -3.902442      6.620031
  H      -2.160435     -6.604987      7.618727
  H      -2.491832     -5.156257      8.580138
  H      -4.902019     -5.247808      7.907188
  H      -4.575389     -6.728052      6.950177
  N      -4.706096     -3.000527      4.995883
  H      -4.554929     -1.980692      4.944658
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.369176046464
  N      -2.992689     -3.386002      2.542230
  C      -2.324811     -4.148209      1.478829
  C      -2.111762     -5.590377      1.917220
  N      -3.326868     -6.093481      2.580046
  C      -4.411649     -6.434664      1.640202
  C      -5.755150     -6.285529      2.326134
  N      -5.828968     -5.000943      3.018657
  Mo     -4.145227     -4.305285      3.870509
  N      -3.080390     -5.347708      5.200726
  C      -2.397548     -6.571004      4.787212
  C      -3.063951     -7.161226      3.556057
  H      -2.416862     -7.334527      5.585859
  H      -1.328970     -6.368891      4.582074
  H      -4.034099     -7.591363      3.836639
  H      -2.446101     -7.966668      3.115804
  H      -6.542804     -6.350999      1.554103
  H      -5.928573     -7.138410      3.009742
  H      -4.358162     -5.722839      0.808907
  H      -4.282065     -7.453489      1.229364
  H      -1.339997     -3.716018      1.245102
  H      -2.915199     -4.107318      0.541397
  H      -1.302646     -5.606619      2.656692
  H      -1.817724     -6.235591      1.067602
  C      -5.393671      0.705893      1.934091
  C      -4.022963      0.077790      1.808301
  N      -4.000491     -1.186731      2.565695
  C      -2.747873     -1.943295      2.447627
  C      -1.762876     -1.444568      3.524590
  C      -0.320615     -1.857165      3.349634
  F      -0.134950     -3.246409      3.581052
  C      -8.555373     -1.007468      3.455559
  C      -8.578622     -2.530131      3.498271
  N      -7.233982     -3.080469      3.330670
  C      -7.199580     -4.532426      3.208517
  C      -7.922031     -5.302222      4.348980
  C      -7.481815     -4.926155      5.752962
  F      -8.060419     -5.822359      6.693273
  C       0.531710     -4.917473      8.078863
  C      -0.064573     -5.143644      6.689870
  N      -1.204054     -4.256005      6.402224
  C      -2.574736     -4.766494      6.472520
  C      -2.767186     -5.689787      7.674780
  C      -4.201140     -6.125920      7.810574
  F      -4.327728     -6.902568      8.979232
  H      -5.426271      1.627562      1.373861
  H      -5.680790      0.918994      2.992690
  H      -6.134549      0.032746      1.543518
  H      -3.272975      0.772057      2.219622
  H      -3.743664     -0.070229      0.711788
  H      -4.763911     -1.792182      2.243971
  H      -2.287567     -1.750141      1.449090
  H      -2.138104     -1.754584      4.511337
  H      -1.765909     -0.339483      3.519006
  H       0.038343     -1.665899      2.329690
  H       0.334672     -1.336211      4.069088
  H      -8.182145     -0.647910      2.487856
  H      -7.898258     -0.600646      4.241183
  H      -9.562305     -0.599584      3.617801
  H      -9.203138     -2.919057      2.672903
  H      -9.070935     -2.857674      4.438081
  H      -6.624094     -2.804837      4.111910
  H      -7.755192     -4.775643      2.281565
  H      -9.012151     -5.140142      4.258888
  H      -7.745484     -6.381212      4.200658
  H      -6.387317     -4.980093      5.884106
  H      -7.815150     -3.907602      6.032706
  H       0.788094     -3.865687      8.204897
  H       1.434634     -5.514267      8.216028
  H      -0.169543     -5.186503      8.872300
  H       0.713791     -4.931526      5.931227
  H      -0.317818     -6.212817      6.571326
  H      -1.079539     -3.840814      5.467918
  H      -3.228389     -3.899344      6.626236
  H      -2.129369     -6.581181      7.619518
  H      -2.473733     -5.133471      8.580323
  H      -4.881436     -5.266455      7.913118
  H      -4.529900     -6.754977      6.950184
  N      -4.711769     -2.994481      4.989686
  H      -4.583933     -1.979962      4.931846
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.370214401714
  N      -2.997931     -3.390799      2.538923
  C      -2.330644     -4.141944      1.473470
  C      -2.107077     -5.578933      1.913172
  N      -3.319356     -6.089065      2.579353
  C      -4.405166     -6.428923      1.638117
  C      -5.754063     -6.288035      2.339471
  N      -5.825975     -5.003752      3.028877
  Mo     -4.140035     -4.303458      3.863880
  N      -3.078877     -5.350665      5.201671
  C      -2.391391     -6.573150      4.793256
  C      -3.050852     -7.161512      3.557424
  H      -2.409574     -7.334235      5.593970
  H      -1.322280     -6.370193      4.588106
  H      -4.021743     -7.595879      3.837619
  H      -2.429848     -7.965698      3.117432
  H      -6.554538     -6.354540      1.576032
  H      -5.918768     -7.144241      3.028114
  H      -4.359361     -5.709747      0.803559
  H      -4.269627     -7.446236      1.223482
  H      -1.344851     -3.704337      1.236035
  H      -2.927003     -4.098354      0.538828
  H      -1.292408     -5.591769      2.651661
  H      -1.810003     -6.217312      1.060477
  C      -5.356387      0.777510      1.937169
  C      -4.022061      0.042719      1.835199
  N      -4.014241     -1.197652      2.594690
  C      -2.759787     -1.947100      2.454362
  C      -1.764084     -1.444720      3.511663
  C      -0.323539     -1.853518      3.320735
  F      -0.127781     -3.243460      3.564411
  C      -8.560051     -1.019444      3.442555
  C      -8.591478     -2.538399      3.498043
  N      -7.249377     -3.090290      3.330751
  C      -7.201899     -4.548742      3.224247
  C      -7.898243     -5.337912      4.372728
  C      -7.446712     -4.962268      5.766498
  F      -8.004887     -5.877914      6.688828
  C       0.534553     -4.897141      8.074420
  C      -0.060473     -5.145462      6.686270
  N      -1.201390     -4.263870      6.388898
  C      -2.579888     -4.765382      6.468522
  C      -2.798227     -5.701009      7.672618
  C      -4.260072     -6.107039      7.793243
  F      -4.447726     -6.901735      8.955040
  H      -5.329565      1.741156      1.375809
  H      -5.569306      0.991815      2.976620
  H      -6.202444      0.169590      1.519412
  H      -3.209745      0.683271      2.233007
  H      -3.787185     -0.127929      0.777852
  H      -4.788931     -1.799927      2.298032
  H      -2.314648     -1.746544      1.452935
  H      -2.119953     -1.755309      4.508236
  H      -1.777532     -0.343537      3.496873
  H       0.022385     -1.666716      2.286783
  H       0.332107     -1.327174      4.022853
  H      -8.188275     -0.672385      2.464686
  H      -7.899170     -0.616268      4.220431
  H      -9.563715     -0.601136      3.606878
  H      -9.220195     -2.928116      2.682747
  H      -9.079717     -2.857424      4.446029
  H      -6.635754     -2.807320      4.109046
  H      -7.766782     -4.804068      2.301253
  H      -8.987459     -5.197834      4.296837
  H      -7.709042     -6.413627      4.221098
  H      -6.359506     -4.989814      5.892259
  H      -7.799467     -3.958426      6.061162
  H       0.812855     -3.831649      8.187395
  H       1.440386     -5.516385      8.233718
  H      -0.189679     -5.144668      8.867464
  H       0.709768     -4.946675      5.929167
  H      -0.316096     -6.215651      6.585568
  H      -1.079889     -3.867228      5.465339
  H      -3.228073     -3.887452      6.616914
  H      -2.172420     -6.605795      7.617996
  H      -2.501501     -5.158038      8.580669
  H      -4.916412     -5.227306      7.888775
  H      -4.596170     -6.700002      6.941614
  N      -4.708759     -2.991962      4.990730
  H      -4.545971     -1.961886      4.904312
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.371967090243
  N      -2.990438     -3.391675      2.541142
  C      -2.326386     -4.148582      1.475795
  C      -2.110670     -5.588144      1.913910
  N      -3.325160     -6.092635      2.576998
  C      -4.409148     -6.428327      1.635045
  C      -5.755941     -6.279322      2.327680
  N      -5.826010     -4.996744      3.020791
  Mo     -4.140889     -4.304837      3.866082
  N      -3.083385     -5.352262      5.200488
  C      -2.401175     -6.576904      4.789123
  C      -3.063284     -7.163251      3.554345
  H      -2.423369     -7.339386      5.587868
  H      -1.331823     -6.377703      4.584536
  H      -4.034985     -7.592996      3.833417
  H      -2.445243     -7.969860      3.115575
  H      -6.548297     -6.340658      1.560292
  H      -5.929001     -7.133611      3.010802
  H      -4.356141     -5.712388      0.803926
  H      -4.278712     -7.445897      1.220536
  H      -1.340327     -3.715683      1.239594
  H      -2.920578     -4.104284      0.540315
  H      -1.299096     -5.605594      2.652905
  H      -1.816155     -6.229028      1.061791
  C      -5.368242      0.743623      1.927291
  C      -4.016505      0.053855      1.818714
  N      -4.003333     -1.196294      2.578212
  C      -2.748534     -1.948368      2.452741
  C      -1.756521     -1.447028      3.518889
  C      -0.314507     -1.856862      3.330743
  F      -0.123236     -3.247696      3.560414
  C      -8.564059     -1.014126      3.469566
  C      -8.586619     -2.535074      3.505015
  N      -7.241385     -3.080861      3.335015
  C      -7.199239     -4.535015      3.217401
  C      -7.905783     -5.318689      4.361392
  C      -7.451533     -4.957502      5.757774
  F      -8.011272     -5.877980      6.677662
  C       0.522545     -4.885094      8.078634
  C      -0.065112     -5.132068      6.690307
  N      -1.209467     -4.256230      6.393776
  C      -2.583771     -4.767615      6.470264
  C      -2.787984     -5.699551      7.674709
  C      -4.237286     -6.121998      7.804560
  F      -4.394109     -6.913058      8.965561
  H      -5.368962      1.689708      1.367234
  H      -5.616138      0.957718      2.977904
  H      -6.166286      0.104663      1.517774
  H      -3.232205      0.717716      2.221002
  H      -3.762047     -0.110333      0.746160
  H      -4.772161     -1.801097      2.269002
  H      -2.295054     -1.751409      1.453211
  H      -2.119158     -1.758596      4.511014
  H      -1.765765     -0.343264      3.509490
  H       0.035100     -1.663117      2.303781
  H       0.343636     -1.336161      4.042109
  H      -8.190702     -0.650770      2.503628
  H      -7.907465     -0.612769      4.257310
  H      -9.572926     -0.606467      3.632509
  H      -9.213173     -2.920013      2.681848
  H      -9.075663     -2.867660      4.444189
  H      -6.629863     -2.802774      4.114942
  H      -7.762062     -4.781651      2.293767
  H      -8.993187     -5.165060      4.287335
  H      -7.729191     -6.393201      4.203552
  H      -6.360783     -4.990067      5.880228
  H      -7.796876     -3.957459      6.059608
  H       0.790131     -3.824314      8.191349
  H       1.427903     -5.494425      8.233799
  H      -0.196329     -5.138118      8.872503
  H       0.707503     -4.923327      5.933714
  H      -0.309923     -6.201372      6.584156
  H      -1.088124     -3.854320      5.463392
  H      -3.237679     -3.895690      6.621014
  H      -2.154001     -6.597410      7.618864
  H      -2.492674     -5.150736      8.581917
  H      -4.905055     -5.252976      7.907179
  H      -4.572052     -6.728362      6.949167
  N      -4.709260     -2.990970      4.986110
  H      -4.548326     -1.970540      4.901963
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.371887563753
  N      -3.003800     -3.386740      2.541028
  C      -2.350450     -4.139900      1.465802
  C      -2.117693     -5.578368      1.903538
  N      -3.321470     -6.090868      2.581458
  C      -4.411365     -6.446404      1.652071
  C      -5.753939     -6.301801      2.354316
  N      -5.830880     -5.008278      3.027359
  Mo     -4.144670     -4.302855      3.873344
  N      -3.055557     -5.322457      5.197577
  C      -2.374013     -6.549893      4.791669
  C      -3.043194     -7.150969      3.566805
  H      -2.386365     -7.305203      5.598366
  H      -1.307551     -6.346924      4.576587
  H      -4.009896     -7.585801      3.857525
  H      -2.422593     -7.957423      3.130820
  H      -6.553990     -6.385115      1.593033
  H      -5.911386     -7.149042      3.053744
  H      -4.372121     -5.739736      0.810299
  H      -4.277084     -7.468552      1.249547
  H      -1.370593     -3.699305      1.214984
  H      -2.958435     -4.101182      0.538460
  H      -1.296614     -5.587311      2.633028
  H      -1.828269     -6.218689      1.049304
  C      -5.358102      0.755174      1.937655
  C      -4.004872      0.070792      1.839707
  N      -4.003550     -1.185440      2.590012
  C      -2.752249     -1.944349      2.464856
  C      -1.766416     -1.455851      3.541743
  C      -0.323620     -1.865216      3.359744
  F      -0.135558     -3.259360      3.570955
  C      -8.574855     -1.030528      3.435301
  C      -8.600455     -2.551002      3.482552
  N      -7.254930     -3.097904      3.324522
  C      -7.206972     -4.553328      3.214811
  C      -7.917646     -5.334310      4.357641
  C      -7.482167     -4.949533      5.758376
  F      -8.069079     -5.841520      6.691858
  C       0.553282     -4.976724      8.062898
  C      -0.052390     -5.154436      6.668487
  N      -1.178233     -4.238314      6.408361
  C      -2.557621     -4.733320      6.467378
  C      -2.779685     -5.653276      7.673716
  C      -4.227957     -6.068247      7.795492
  F      -4.395400     -6.845619      8.966139
  H      -5.351551      1.700544      1.379568
  H      -5.617933      0.966764      2.984522
  H      -6.152233      0.116484      1.521720
  H      -3.226047      0.733953      2.258389
  H      -3.734176     -0.084468      0.768444
  H      -4.772769     -1.783546      2.267819
  H      -2.292647     -1.742193      1.469905
  H      -2.137298     -1.776629      4.527838
  H      -1.773838     -0.352018      3.543292
  H       0.033562     -1.656583      2.339691
  H       0.329877     -1.358103      4.083549
  H      -8.191800     -0.675151      2.467751
  H      -7.925926     -0.625570      4.225229
  H      -9.582396     -0.619524      3.588136
  H      -9.219606     -2.940819      2.657217
  H      -9.096701     -2.876665      4.422060
  H      -6.649436     -2.813706      4.107162
  H      -7.763116     -4.807458      2.288396
  H      -9.008952     -5.189428      4.269108
  H      -7.727620     -6.412322      4.211584
  H      -6.394037     -5.001307      5.899189
  H      -7.818503     -3.931031      6.032573
  H       0.839816     -3.927391      8.222878
  H       1.448384     -5.604904      8.183129
  H      -0.158655     -5.254431      8.848847
  H       0.724069     -4.941374      5.915087
  H      -0.330565     -6.215642      6.525885
  H      -1.052007     -3.811824      5.489408
  H      -3.201343     -3.853798      6.606967
  H      -2.151288     -6.554701      7.630866
  H      -2.490050     -5.097814      8.577210
  H      -4.893588     -5.193646      7.883934
  H      -4.556658     -6.685450      6.942727
  N      -4.724067     -2.981941      4.980589
  H      -4.631481     -1.961201      4.830777
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5661769-55ez/orca E -5653.372028369895
  N      -2.992519     -3.383700      2.544988
  C      -2.333230     -4.143019      1.477582
  C      -2.116855     -5.585161      1.913294
  N      -3.331092     -6.093978      2.577071
  C      -4.415968     -6.434011      1.636198
  C      -5.762772     -6.287711      2.329468
  N      -5.830987     -5.003892      3.022192
  Mo     -4.145445     -4.304834      3.867985
  N      -3.083297     -5.351639      5.199920
  C      -2.401942     -6.576487      4.788800
  C      -3.066367     -7.163828      3.555122
  H      -2.424189     -7.339625      5.588427
  H      -1.332384     -6.376582      4.583941
  H      -4.037632     -7.595977      3.835295
  H      -2.446922     -7.969756      3.116670
  H      -6.557659     -6.349846      1.560282
  H      -5.936157     -7.143697      3.014943
  H      -4.365608     -5.719497      0.801975
  H      -4.284246     -7.452883      1.224664
  H      -1.346849     -3.711113      1.237699
  H      -2.930629     -4.098179      0.543437
  H      -1.303135     -5.604587      2.650712
  H      -1.823976     -6.224360      1.059231
  C      -5.355728      0.753101      1.903882
  C      -4.004267      0.061877      1.808027
  N      -4.004221     -1.189619      2.564448
  C      -2.750655     -1.942167      2.452706
  C      -1.770403     -1.436483      3.524115
  C      -0.326932     -1.842048      3.351093
  F      -0.132727     -3.232543      3.586923
  C      -8.552481     -1.015189      3.472035
  C      -8.587913     -2.536012      3.507383
  N      -7.246970     -3.091011      3.337657
  C      -7.205162     -4.545539      3.220733
  C      -7.910004     -5.331116      4.363987
  C      -7.459237     -4.960051      5.762397
  F      -8.015031     -5.875588      6.695418
  C       0.526302     -4.902170      8.081305
  C      -0.062667     -5.133524      6.687896
  N      -1.208211     -4.257129      6.394026
  C      -2.580902     -4.767471      6.469428
  C      -2.778853     -5.697325      7.671291
  C      -4.222836     -6.125332      7.805706
  F      -4.372711     -6.903525      8.977434
  H      -5.353035      1.698215      1.345314
  H      -5.611578      0.966881      2.950671
  H      -6.146957      0.116424      1.489921
  H      -3.223026      0.722530      2.220130
  H      -3.739246     -0.101680      0.739819
  H      -4.769219     -1.790630      2.242604
  H      -2.291089     -1.748005      1.455677
  H      -2.141949     -1.745269      4.514749
  H      -1.781643     -0.333804      3.509449
  H       0.033342     -1.648266      2.326544
  H       0.320091     -1.318539      4.069433
  H      -8.169073     -0.655593      2.504892
  H      -7.899819     -0.621684      4.263934
  H      -9.556079     -0.597507      3.631514
  H      -9.213227     -2.914359      2.681359
  H      -9.081738     -2.864535      4.448795
  H      -6.633918     -2.809999      4.115480
  H      -7.767344     -4.794226      2.296593
  H      -9.000969     -5.182583      4.284985
  H      -7.724590     -6.408104      4.209275
  H      -6.367522     -4.995333      5.881900
  H      -7.805575     -3.953720      6.056846
  H       0.795807     -3.843804      8.208130
  H       1.429727     -5.512964      8.230344
  H      -0.190163     -5.165157      8.869660
  H       0.713462     -4.918518      5.935385
  H      -0.309043     -6.205356      6.571240
  H      -1.087548     -3.847162      5.465494
  H      -3.234179     -3.897969      6.622526
  H      -2.142964     -6.592004      7.614915
  H      -2.483955     -5.145513      8.576309
  H      -4.896038     -5.257314      7.899301
  H      -4.554247     -6.744745      6.955050
  N      -4.716514     -2.985162      4.978673
  H      -4.549691     -1.969345      4.889619
