77
Coordinates from ORCA-job /scratch/magstr/orcajob__5661765-eWkV/orca E -5597.857374642314
  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
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5661765-eWkV/orca E -5597.881185948702
  N      -2.630722     -3.543066      2.915558
  C      -1.895327     -4.305073      1.913895
  C      -2.082905     -5.799353      2.175937
  N      -3.484273     -6.077011      2.560384
  C      -4.356966     -6.133818      1.365512
  C      -5.788127     -5.767615      1.747256
  N      -5.759133     -4.637716      2.667371
  Mo     -4.131296     -4.485635      3.833259
  N      -3.851355     -5.883747      5.324163
  C      -3.137672     -7.043200      4.807159
  C      -3.590310     -7.307699      3.372552
  H      -3.345774     -7.954638      5.396471
  H      -2.038446     -6.890071      4.826220
  H      -4.649030     -7.593649      3.403220
  H      -3.007062     -8.131097      2.930670
  H      -6.351174     -5.520057      0.829007
  H      -6.292763     -6.644108      2.201089
  H      -3.989731     -5.382228      0.656133
  H      -4.315859     -7.125143      0.889288
  H      -0.814712     -4.082869      1.941994
  H      -2.248968     -4.043757      0.895103
  H      -1.443611     -6.080899      3.020375
  H      -1.782332     -6.391218      1.296690
  C      -5.635568     -0.150419      1.375980
  C      -4.235206     -0.756947      1.393986
  N      -4.001226     -1.547710      2.604561
  C      -2.626687     -2.105449      2.691997
  C      -1.873554     -1.349567      3.822945
  C      -0.365588     -1.324727      3.632493
  F       0.152532     -2.627171      3.654282
  C      -7.581445     -0.692000      4.521720
  C      -8.032625     -2.069426      4.042186
  N      -6.907536     -2.768319      3.444504
  C      -7.072648     -4.151121      3.023610
  C      -7.704870     -5.076561      4.134180
  C      -6.763031     -5.013588      5.308638
  F      -6.655284     -6.226958      5.990620
  C      -0.479203     -3.440658      7.521830
  C      -0.897352     -4.282404      6.311722
  N      -2.335198     -4.189548      6.035767
  C      -3.281378     -5.258983      6.498948
  C      -2.725584     -6.223473      7.560953
  C      -3.868351     -7.003927      8.196608
  F      -3.359576     -8.030644      8.986591
  H      -5.829179      0.311478      0.402298
  H      -5.730809      0.615337      2.155328
  H      -6.380414     -0.927175      1.570414
  H      -3.487153      0.049573      1.363715
  H      -4.091157     -1.371440      0.481709
  H      -4.621065     -2.364591      2.563130
  H      -2.091707     -1.872177      1.746896
  H      -2.109738     -1.833410      4.780548
  H      -2.235869     -0.314167      3.849125
  H      -0.086144     -0.897813      2.658127
  H       0.135794     -0.778762      4.443932
  H      -7.191914     -0.104058      3.681948
  H      -6.784371     -0.796512      5.267867
  H      -8.421563     -0.157282      4.974472
  H      -8.824835     -1.958903      3.285873
  H      -8.475765     -2.610289      4.901784
  H      -6.119116     -2.762741      4.093529
  H      -7.752068     -4.166637      2.147423
  H      -8.728466     -4.760294      4.362918
  H      -7.744894     -6.107351      3.762498
  H      -5.750761     -4.811850      4.812131
  H      -7.019559     -4.263978      6.071367
  H      -0.779610     -2.397568      7.373615
  H       0.608140     -3.483522      7.645609
  H      -0.952470     -3.803844      8.439945
  H      -0.373064     -3.902025      5.426239
  H      -0.566075     -5.323251      6.462353
  H      -2.505563     -4.273123      5.015500
  H      -4.114679     -4.728328      7.009788
  H      -2.014959     -6.939139      7.131556
  H      -2.206033     -5.648304      8.335936
  H      -4.477391     -6.360673      8.848851
  H      -4.513808     -7.459068      7.431970
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5661765-eWkV/orca E -5597.893891838969
  N      -2.628277     -3.536180      2.909701
  C      -1.899909     -4.298604      1.893726
  C      -2.074043     -5.789002      2.160567
  N      -3.479794     -6.077353      2.561155
  C      -4.373118     -6.128760      1.367577
  C      -5.799930     -5.770973      1.760833
  N      -5.762757     -4.636871      2.684734
  Mo     -4.119332     -4.494516      3.843608
  N      -3.814159     -5.901788      5.324971
  C      -3.101492     -7.063327      4.799864
  C      -3.575706     -7.320615      3.375445
  H      -3.302407     -7.981318      5.387555
  H      -1.999880     -6.916574      4.806917
  H      -4.637130     -7.606904      3.410733
  H      -2.998146     -8.141164      2.913092
  H      -6.366806     -5.523002      0.841852
  H      -6.304914     -6.651768      2.212266
  H      -4.007817     -5.372604      0.658356
  H      -4.325882     -7.120765      0.885770
  H      -0.818024     -4.072409      1.909256
  H      -2.264982     -4.039884      0.877114
  H      -1.427169     -6.074888      3.000992
  H      -1.781767     -6.383535      1.275490
  C      -5.634638     -0.167059      1.336931
  C      -4.223388     -0.748463      1.355935
  N      -3.995124     -1.538836      2.570906
  C      -2.614946     -2.088369      2.669508
  C      -1.856212     -1.322886      3.782963
  C      -0.351348     -1.273109      3.592205
  F       0.224605     -2.569135      3.615076
  C      -7.668314     -0.657586      4.486300
  C      -8.085528     -2.052145      4.020412
  N      -6.936142     -2.738170      3.442449
  C      -7.088267     -4.138359      3.037601
  C      -7.734994     -5.042619      4.154128
  C      -6.828119     -4.993320      5.361657
  F      -6.769354     -6.211339      6.054956
  C      -0.441328     -3.497709      7.615165
  C      -0.838012     -4.323722      6.388712
  N      -2.270493     -4.214300      6.080471
  C      -3.242329     -5.282883      6.515281
  C      -2.701709     -6.261160      7.567663
  C      -3.850985     -7.043320      8.181298
  F      -3.350812     -8.094139      8.979824
  H      -5.838448      0.304188      0.363316
  H      -5.758020      0.588913      2.128532
  H      -6.370397     -0.964416      1.517450
  H      -3.480509      0.067137      1.335302
  H      -4.063605     -1.353786      0.437094
  H      -4.625961     -2.350428      2.522325
  H      -2.085901     -1.870683      1.715142
  H      -2.094863     -1.795082      4.749841
  H      -2.222809     -0.284089      3.799363
  H      -0.086301     -0.839161      2.612774
  H       0.137009     -0.702160      4.398453
  H      -7.273844     -0.068647      3.644055
  H      -6.877486     -0.731236      5.249547
  H      -8.526403     -0.126860      4.924045
  H      -8.871040     -1.971755      3.249038
  H      -8.534755     -2.594183      4.880542
  H      -6.148229     -2.701801      4.106483
  H      -7.759188     -4.160738      2.155495
  H      -8.762621     -4.709211      4.361087
  H      -7.779141     -6.080795      3.790961
  H      -5.796151     -4.809051      4.889034
  H      -7.081603     -4.231947      6.113319
  H      -0.730126     -2.445842      7.469674
  H       0.648147     -3.547777      7.771916
  H      -0.940193     -3.863843      8.525351
  H      -0.291430     -3.941619      5.516212
  H      -0.518333     -5.373090      6.534754
  H      -2.413344     -4.285485      5.049575
  H      -4.079161     -4.751933      7.015114
  H      -1.985834     -6.975692      7.134881
  H      -2.183503     -5.695805      8.356113
  H      -4.466894     -6.400724      8.831800
  H      -4.491376     -7.486118      7.402222
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5661765-eWkV/orca E -5597.906623273413
  N      -2.654600     -3.532359      2.896887
  C      -1.931691     -4.291517      1.870014
  C      -2.085467     -5.779490      2.143720
  N      -3.487661     -6.082682      2.564201
  C      -4.401458     -6.142191      1.380169
  C      -5.824607     -5.800712      1.792142
  N      -5.784756     -4.660201      2.711043
  Mo     -4.124397     -4.507442      3.849613
  N      -3.775380     -5.906103      5.325308
  C      -3.061538     -7.066341      4.795032
  C      -3.561400     -7.330149      3.383283
  H      -3.245183     -7.984627      5.388443
  H      -1.960878     -6.917100      4.783907
  H      -4.620881     -7.622317      3.428759
  H      -2.988019     -8.143545      2.902851
  H      -6.402471     -5.561995      0.877091
  H      -6.318908     -6.684474      2.249244
  H      -4.046820     -5.384450      0.667304
  H      -4.342448     -7.134444      0.899588
  H      -0.851591     -4.054840      1.874080
  H      -2.308455     -4.038028      0.856848
  H      -1.430527     -6.063692      2.978594
  H      -1.801238     -6.377495      1.257867
  C      -5.585407     -0.092575      1.322449
  C      -4.178547     -0.680546      1.352100
  N      -3.990929     -1.515025      2.545860
  C      -2.620895     -2.080693      2.662004
  C      -1.863376     -1.343196      3.785849
  C      -0.359939     -1.310041      3.626499
  F       0.213684     -2.615144      3.653079
  C      -7.753950     -0.647950      4.395444
  C      -8.140884     -2.064077      3.975859
  N      -6.974138     -2.748015      3.426197
  C      -7.116041     -4.162809      3.059242
  C      -7.766025     -5.042046      4.183254
  C      -6.888293     -4.987209      5.413518
  F      -6.861627     -6.202844      6.120277
  C      -0.391876     -3.516606      7.644684
  C      -0.778197     -4.336126      6.413347
  N      -2.209104     -4.221766      6.093336
  C      -3.195988     -5.286526      6.518637
  C      -2.662790     -6.273668      7.563262
  C      -3.815063     -7.053774      8.165940
  F      -3.319360     -8.115966      8.967808
  H      -5.769498      0.421477      0.365902
  H      -5.733706      0.626775      2.143476
  H      -6.329118     -0.894645      1.448935
  H      -3.427288      0.127732      1.380149
  H      -3.997398     -1.249677      0.413889
  H      -4.640524     -2.308111      2.457260
  H      -2.079952     -1.871968      1.712685
  H      -2.133616     -1.811664      4.747341
  H      -2.206958     -0.295279      3.804192
  H      -0.070723     -0.871259      2.656112
  H       0.116971     -0.746234      4.443710
  H      -7.359096     -0.079358      3.539657
  H      -6.969921     -0.676574      5.169678
  H      -8.623193     -0.114186      4.808317
  H      -8.920036     -2.027634      3.194227
  H      -8.591198     -2.586892      4.847214
  H      -6.190706     -2.673990      4.091793
  H      -7.780384     -4.204876      2.174107
  H      -8.796541     -4.704071      4.371880
  H      -7.807269     -6.086311      3.835003
  H      -5.847638     -4.815168      4.975626
  H      -7.145553     -4.213539      6.150223
  H      -0.678210     -2.463129      7.501811
  H       0.697070     -3.565071      7.817951
  H      -0.897890     -3.883211      8.551536
  H      -0.225305     -3.951700      5.543359
  H      -0.459616     -5.387043      6.553794
  H      -2.328286     -4.284079      5.062888
  H      -4.032770     -4.751992      7.010359
  H      -1.946629     -6.986305      7.126432
  H      -2.141879     -5.716906      8.356440
  H      -4.433215     -6.415240      8.817116
  H      -4.453995     -7.492235      7.384122
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5661765-eWkV/orca E -5597.908275423432
  N      -2.660385     -3.510020      2.886756
  C      -1.929695     -4.279472      1.843893
  C      -2.074678     -5.779139      2.117802
  N      -3.486076     -6.092650      2.554648
  C      -4.418733     -6.163523      1.366688
  C      -5.852165     -5.826574      1.792356
  N      -5.820280     -4.668244      2.719987
  Mo     -4.140581     -4.492182      3.857772
  N      -3.751657     -5.907300      5.346859
  C      -3.027554     -7.081640      4.802877
  C      -3.539608     -7.355791      3.383123
  H      -3.200761     -8.000723      5.397314
  H      -1.928443     -6.924191      4.785228
  H      -4.595981     -7.656560      3.436300
  H      -2.963805     -8.164376      2.898408
  H      -6.436288     -5.595163      0.879612
  H      -6.337214     -6.712221      2.254965
  H      -4.075207     -5.405075      0.649503
  H      -4.354743     -7.156142      0.888389
  H      -0.850421     -4.039982      1.843764
  H      -2.311890     -4.025327      0.832964
  H      -1.413497     -6.058661      2.949040
  H      -1.792787     -6.377175      1.231899
  C      -5.573424     -0.031422      1.323092
  C      -4.166857     -0.622128      1.330675
  N      -3.974219     -1.461758      2.517970
  C      -2.610851     -2.048034      2.636910
  C      -1.844601     -1.311796      3.756098
  C      -0.341091     -1.298756      3.593273
  F       0.214156     -2.609156      3.626852
  C      -7.808065     -0.630793      4.309807
  C      -8.205177     -2.054906      3.928924
  N      -7.039166     -2.755658      3.403536
  C      -7.169958     -4.179881      3.062987
  C      -7.829747     -5.047339      4.197791
  C      -6.979804     -4.983610      5.452911
  F      -6.968023     -6.194920      6.168002
  C      -0.335005     -3.562024      7.723986
  C      -0.723816     -4.359495      6.479396
  N      -2.153355     -4.230599      6.157151
  C      -3.151023     -5.300900      6.563325
  C      -2.617703     -6.308286      7.589250
  C      -3.770439     -7.093728      8.184245
  F      -3.275460     -8.169050      8.964367
  H      -5.770412      0.489034      0.373763
  H      -5.713608      0.680974      2.151315
  H      -6.316049     -0.833144      1.452598
  H      -3.411479      0.181787      1.354568
  H      -3.998679     -1.186434      0.387572
  H      -4.632546     -2.244765      2.431695
  H      -2.067077     -1.853790      1.686087
  H      -2.120855     -1.768652      4.720839
  H      -2.172983     -0.259002      3.768240
  H      -0.047087     -0.871324      2.619886
  H       0.145664     -0.736439      4.405162
  H      -7.403570     -0.089317      3.439548
  H      -7.027838     -0.644018      5.087458
  H      -8.673170     -0.078044      4.703782
  H      -8.980057     -2.035563      3.142954
  H      -8.663089     -2.551231      4.811178
  H      -6.263155     -2.662665      4.071507
  H      -7.826879     -4.239764      2.172686
  H      -8.863843     -4.711138      4.365853
  H      -7.860609     -6.094751      3.859770
  H      -5.931104     -4.813077      5.041615
  H      -7.250210     -4.208183      6.183486
  H      -0.613738     -2.505176      7.597256
  H       0.750878     -3.619872      7.899223
  H      -0.845073     -3.938727      8.623587
  H      -0.167545     -3.965993      5.617339
  H      -0.412389     -5.414112      6.604070
  H      -2.270255     -4.278637      5.117346
  H      -3.984197     -4.769758      7.065404
  H      -1.906756     -7.015350      7.136831
  H      -2.090733     -5.767763      8.388935
  H      -4.383512     -6.465696      8.849772
  H      -4.415155     -7.518193      7.399801
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5661765-eWkV/orca E -5597.912684336104
  N      -2.676346     -3.515553      2.874772
  C      -1.952465     -4.283441      1.831827
  C      -2.089797     -5.777691      2.114369
  N      -3.496890     -6.094298      2.553861
  C      -4.437985     -6.161297      1.375447
  C      -5.866454     -5.835116      1.815205
  N      -5.830468     -4.676748      2.735920
  Mo     -4.142161     -4.502600      3.854492
  N      -3.735968     -5.906208      5.338212
  C      -3.010947     -7.072386      4.791550
  C      -3.544714     -7.351724      3.384946
  H      -3.170324     -7.990365      5.391048
  H      -1.913609     -6.909720      4.757610
  H      -4.601083     -7.649572      3.449566
  H      -2.977134     -8.160482      2.891426
  H      -6.460460     -5.608814      0.907763
  H      -6.341787     -6.722456      2.283583
  H      -4.100361     -5.398956      0.659840
  H      -4.370743     -7.151505      0.893042
  H      -0.874533     -4.038902      1.825321
  H      -2.341625     -4.035573      0.822611
  H      -1.428303     -6.053860      2.946358
  H      -1.809745     -6.380577      1.231443
  C      -5.502138      0.002940      1.239303
  C      -4.096337     -0.582205      1.310157
  N      -3.970113     -1.470447      2.471789
  C      -2.614092     -2.056465      2.632507
  C      -1.875329     -1.330379      3.772912
  C      -0.369360     -1.323144      3.658220
  F       0.184003     -2.635781      3.709612
  C      -7.862610     -0.654326      4.342027
  C      -8.228805     -2.084783      3.957282
  N      -7.052919     -2.763302      3.421344
  C      -7.176023     -4.188897      3.085092
  C      -7.826872     -5.051608      4.220609
  C      -6.979877     -4.984844      5.476971
  F      -6.978768     -6.194435      6.197328
  C      -0.320708     -3.558864      7.704220
  C      -0.706019     -4.361564      6.462914
  N      -2.134228     -4.230405      6.134214
  C      -3.138308     -5.291460      6.547603
  C      -2.612381     -6.294657      7.579676
  C      -3.767987     -7.079245      8.167370
  F      -3.277623     -8.146096      8.965835
  H      -5.642066      0.570534      0.306913
  H      -5.702609      0.670663      2.091132
  H      -6.246760     -0.806965      1.277816
  H      -3.348440      0.222543      1.413700
  H      -3.865208     -1.104126      0.355946
  H      -4.626237     -2.246683      2.322119
  H      -2.044657     -1.866188      1.696423
  H      -2.187232     -1.782506      4.729285
  H      -2.195059     -0.274533      3.776856
  H      -0.043368     -0.894985      2.695503
  H       0.092569     -0.760416      4.483802
  H      -7.474079     -0.099474      3.474802
  H      -7.079381     -0.651678      5.116985
  H      -8.737314     -0.121797      4.742821
  H      -9.008048     -2.080525      3.175299
  H      -8.673381     -2.594115      4.838985
  H      -6.272224     -2.657438      4.081516
  H      -7.836096     -4.254683      2.198266
  H      -8.861892     -4.718246      4.390095
  H      -7.856349     -6.100050      3.884897
  H      -5.931845     -4.818689      5.076258
  H      -7.248409     -4.201817      6.199603
  H      -0.594683     -2.501557      7.570438
  H       0.764262     -3.618775      7.888126
  H      -0.836441     -3.927465      8.604069
  H      -0.146174     -3.973796      5.599417
  H      -0.396428     -5.416231      6.592272
  H      -2.241639     -4.279763      5.098387
  H      -3.972099     -4.752934      7.038255
  H      -1.896218     -7.001266      7.134578
  H      -2.091017     -5.751521      8.381258
  H      -4.392771     -6.448554      8.818810
  H      -4.401501     -7.514313      7.379995
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5661765-eWkV/orca E -5597.920039898176
  N      -2.692924     -3.529841      2.853251
  C      -1.992739     -4.290597      1.808020
  C      -2.109337     -5.772875      2.106184
  N      -3.497550     -6.095218      2.562000
  C      -4.447110     -6.168814      1.406238
  C      -5.861606     -5.855865      1.862548
  N      -5.821635     -4.698248      2.761098
  Mo     -4.126025     -4.519073      3.846749
  N      -3.696234     -5.888760      5.319992
  C      -2.980303     -7.045548      4.782704
  C      -3.533088     -7.335080      3.397310
  H      -3.130229     -7.956256      5.394786
  H      -1.884778     -6.884048      4.732468
  H      -4.588327     -7.631565      3.475144
  H      -2.973859     -8.143434      2.893936
  H      -6.468449     -5.641261      0.960896
  H      -6.323830     -6.742676      2.342863
  H      -4.119120     -5.407722      0.685299
  H      -4.374296     -7.160423      0.927740
  H      -0.917953     -4.033975      1.784048
  H      -2.400300     -4.054376      0.803952
  H      -1.437587     -6.040296      2.932100
  H      -1.840650     -6.384571      1.226028
  C      -5.472152      0.070607      1.318312
  C      -4.078469     -0.539082      1.381077
  N      -3.974527     -1.493435      2.492012
  C      -2.623777     -2.080247      2.629195
  C      -1.868340     -1.377569      3.765820
  C      -0.367020     -1.367332      3.624660
  F       0.190807     -2.679652      3.638665
  C      -7.946572     -0.666480      4.253946
  C      -8.250557     -2.119528      3.914075
  N      -7.051557     -2.775532      3.397689
  C      -7.157714     -4.209591      3.100295
  C      -7.806325     -5.054253      4.235673
  C      -6.979350     -4.974692      5.500183
  F      -7.007877     -6.178925      6.231869
  C      -0.308487     -3.578329      7.721186
  C      -0.669764     -4.385711      6.477007
  N      -2.086170     -4.235563      6.105230
  C      -3.110412     -5.268569      6.514832
  C      -2.617168     -6.271911      7.560355
  C      -3.791407     -7.038318      8.131803
  F      -3.327675     -8.101373      8.953147
  H      -5.588355      0.697097      0.421078
  H      -5.676900      0.687615      2.205268
  H      -6.234252     -0.724055      1.290107
  H      -3.324565      0.250960      1.541423
  H      -3.831545     -1.008230      0.403352
  H      -4.638390     -2.257682      2.311173
  H      -2.061676     -1.888550      1.688334
  H      -2.172031     -1.836681      4.721799
  H      -2.180391     -0.318560      3.792272
  H      -0.059056     -0.918949      2.665101
  H       0.109656     -0.816618      4.449957
  H      -7.580373     -0.123534      3.371933
  H      -7.167285     -0.603701      5.030786
  H      -8.842729     -0.156687      4.636616
  H      -9.027100     -2.170910      3.130800
  H      -8.680205     -2.618668      4.808536
  H      -6.270737     -2.628672      4.050476
  H      -7.814685     -4.300016      2.213233
  H      -8.845202     -4.726773      4.393708
  H      -7.831186     -6.107196      3.912792
  H      -5.925746     -4.818310      5.142027
  H      -7.257659     -4.177838      6.203967
  H      -0.561892     -2.517940      7.571044
  H       0.769351     -3.651359      7.941554
  H      -0.855469     -3.929211      8.609902
  H      -0.081912     -4.014482      5.624993
  H      -0.378002     -5.443718      6.621548
  H      -2.157476     -4.281530      5.076500
  H      -3.944730     -4.711550      6.980040
  H      -1.900826     -6.987769      7.130252
  H      -2.100606     -5.732043      8.367400
  H      -4.424855     -6.396332      8.763581
  H      -4.413918     -7.477259      7.337883
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5661765-eWkV/orca E -5597.924462402962
  N      -2.705888     -3.545140      2.819693
  C      -2.020796     -4.300727      1.770856
  C      -2.121706     -5.777793      2.080683
  N      -3.496780     -6.103148      2.553888
  C      -4.456530     -6.186091      1.415973
  C      -5.861443     -5.879463      1.891675
  N      -5.816448     -4.720171      2.776113
  Mo     -4.110861     -4.533151      3.825456
  N      -3.657883     -5.863766      5.294797
  C      -2.956204     -7.025938      4.769928
  C      -3.521785     -7.329309      3.396429
  H      -3.102613     -7.926902      5.397551
  H      -1.859907     -6.871072      4.707153
  H      -4.575950     -7.624909      3.488173
  H      -2.969971     -8.141897      2.890700
  H      -6.484837     -5.677040      0.997659
  H      -6.309823     -6.767158      2.384586
  H      -4.141786     -5.426984      0.687271
  H      -4.383156     -7.179524      0.940106
  H      -0.948833     -4.033873      1.729859
  H      -2.443930     -4.074528      0.770228
  H      -1.437452     -6.034235      2.899846
  H      -1.861344     -6.397087      1.202915
  C      -5.448551      0.120636      1.374706
  C      -4.058944     -0.493125      1.446196
  N      -3.979864     -1.519787      2.490583
  C      -2.630375     -2.100865      2.618480
  C      -1.875944     -1.414620      3.768480
  C      -0.373484     -1.412319      3.634947
  F       0.169553     -2.728281      3.636155
  C      -8.013130     -0.685173      4.209191
  C      -8.265016     -2.153157      3.897262
  N      -7.051345     -2.787876      3.386343
  C      -7.144108     -4.226311      3.111470
  C      -7.789841     -5.061535      4.249730
  C      -6.975457     -4.967883      5.518119
  F      -7.023737     -6.166581      6.260696
  C      -0.284495     -3.590943      7.727605
  C      -0.624929     -4.406793      6.483110
  N      -2.028496     -4.239405      6.067997
  C      -3.079657     -5.235695      6.478272
  C      -2.631907     -6.234415      7.550908
  C      -3.833604     -6.968177      8.108168
  F      -3.408586     -8.018609      8.961502
  H      -5.533090      0.809380      0.521384
  H      -5.682457      0.673478      2.295295
  H      -6.210897     -0.665096      1.259884
  H      -3.315950      0.288021      1.682702
  H      -3.773810     -0.896988      0.450128
  H      -4.635913     -2.276623      2.259318
  H      -2.064837     -1.901242      1.679916
  H      -2.189345     -1.877680      4.718770
  H      -2.178041     -0.352861      3.808067
  H      -0.056596     -0.955071      2.682703
  H       0.104478     -0.875421      4.468650
  H      -7.673032     -0.145116      3.316481
  H      -7.234484     -0.577747      4.981273
  H      -8.925423     -0.201802      4.586747
  H      -9.042930     -2.244932      3.118971
  H      -8.675367     -2.648811      4.802265
  H      -6.269538     -2.614757      4.030490
  H      -7.803572     -4.333468      2.226142
  H      -8.832800     -4.745147      4.402039
  H      -7.808608     -6.117012      3.935822
  H      -5.914229     -4.816659      5.197344
  H      -7.268268     -4.161165      6.205964
  H      -0.515267     -2.528618      7.559041
  H       0.784037     -3.679028      7.980264
  H      -0.861807     -3.921381      8.604309
  H      -0.008549     -4.054284      5.643140
  H      -0.352054     -5.466582      6.645682
  H      -2.069665     -4.282831      5.039790
  H      -3.909171     -4.650116      6.919079
  H      -1.921053     -6.969785      7.146527
  H      -2.120856     -5.695776      8.361726
  H      -4.472126     -6.303532      8.710692
  H      -4.444125     -7.415684      7.309756
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5661765-eWkV/orca E -5597.927942394317
  N      -2.715053     -3.559994      2.781264
  C      -2.037426     -4.313423      1.728025
  C      -2.125246     -5.789385      2.050170
  N      -3.493325     -6.117310      2.538821
  C      -4.464364     -6.212685      1.413041
  C      -5.864654     -5.910780      1.907188
  N      -5.816319     -4.744864      2.781029
  Mo     -4.100392     -4.544608      3.798080
  N      -3.626234     -5.837209      5.269258
  C      -2.934361     -7.011567      4.760612
  C      -3.508191     -7.333007      3.393368
  H      -3.079396     -7.901137      5.404446
  H      -1.837138     -6.862385      4.689803
  H      -4.560788     -7.629806      3.497850
  H      -2.960381     -8.151510      2.892600
  H      -6.504807     -5.723385      1.021324
  H      -6.297563     -6.799163      2.413759
  H      -4.164726     -5.455989      0.675543
  H      -4.391409     -7.207884      0.940425
  H      -0.968206     -4.038097      1.671884
  H      -2.472754     -4.097605      0.729634
  H      -1.430255     -6.032062      2.864808
  H      -1.868558     -6.416103      1.176512
  C      -5.431013      0.173336      1.441554
  C      -4.041950     -0.439171      1.515843
  N      -3.981969     -1.539438      2.480801
  C      -2.632355     -2.116674      2.600090
  C      -1.880268     -1.443068      3.761004
  C      -0.376373     -1.446397      3.631064
  F       0.153932     -2.764600      3.616286
  C      -8.058152     -0.708664      4.182774
  C      -8.275610     -2.186060      3.892443
  N      -7.056444     -2.805279      3.375197
  C      -7.139322     -4.246164      3.115144
  C      -7.779678     -5.076759      4.260113
  C      -6.974486     -4.965248      5.531394
  F      -7.033857     -6.157862      6.286499
  C      -0.265533     -3.603565      7.738899
  C      -0.585840     -4.430572      6.495917
  N      -1.972750     -4.244280      6.035128
  C      -3.054379     -5.198430      6.445714
  C      -2.655138     -6.187715      7.548640
  C      -3.884573     -6.886313      8.091596
  F      -3.499547     -7.917684      8.981119
  H      -5.487614      0.925656      0.641942
  H      -5.697214      0.653237      2.393123
  H      -6.185869     -0.600843      1.237225
  H      -3.315129      0.328681      1.832001
  H      -3.718645     -0.769135      0.504275
  H      -4.625876     -2.285512      2.191066
  H      -2.062788     -1.907310      1.664767
  H      -2.198369     -1.912818      4.705822
  H      -2.177529     -0.380564      3.812551
  H      -0.054274     -0.978641      2.685932
  H       0.103228     -0.924044      4.472962
  H      -7.746390     -0.170490      3.279362
  H      -7.273532     -0.570031      4.943208
  H      -8.978493     -0.246497      4.566207
  H      -9.061180     -2.306289      3.125888
  H      -8.663265     -2.677834      4.809156
  H      -6.270187     -2.615555      4.007870
  H      -7.803397     -4.366593      2.233678
  H      -8.827224     -4.775460      4.409737
  H      -7.788786     -6.134235      3.953289
  H      -5.906545     -4.814522      5.242793
  H      -7.285441     -4.151381      6.203807
  H      -0.468612     -2.539537      7.548960
  H       0.792172     -3.710540      8.024533
  H      -0.875662     -3.909139      8.601738
  H       0.061556     -4.100688      5.670378
  H      -0.336421     -5.492350      6.680059
  H      -1.987659     -4.285947      5.006059
  H      -3.876200     -4.582223      6.861518
  H      -1.950760     -6.944688      7.174053
  H      -2.151404     -5.647413      8.362437
  H      -4.527673     -6.195604      8.658859
  H      -4.481158     -7.346285      7.289902
