80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5707.856350380429
  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
  N      -3.307862     -2.358841      6.358856
  H      -3.670540     -1.412716      6.197642
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5707.916928744400
  N      -2.602707     -3.525430      2.932429
  C      -1.874534     -4.293403      1.933497
  C      -2.076922     -5.788430      2.185411
  N      -3.475993     -6.053701      2.557358
  C      -4.335059     -6.095439      1.359350
  C      -5.766132     -5.716753      1.737076
  N      -5.738637     -4.598250      2.666921
  Mo     -4.120515     -4.459597      3.842534
  N      -3.870205     -5.879014      5.323471
  C      -3.160048     -7.036237      4.800051
  C      -3.597546     -7.284392      3.355489
  H      -3.382017     -7.949704      5.376319
  H      -2.062055     -6.888369      4.835574
  H      -4.656486     -7.561872      3.376013
  H      -3.016629     -8.107991      2.916879
  H      -6.323737     -5.456072      0.821870
  H      -6.277208     -6.591243      2.182530
  H      -3.958227     -5.342870      0.659069
  H      -4.303303     -7.081514      0.876422
  H      -0.794085     -4.079827      1.965845
  H      -2.224071     -4.026436      0.916075
  H      -1.443151     -6.078696      3.028981
  H      -1.778494     -6.374600      1.305805
  C      -5.685007     -0.292807      1.374326
  C      -4.265687     -0.850573      1.376591
  N      -3.977798     -1.577419      2.612454
  C      -2.592825     -2.096704      2.688059
  C      -1.824727     -1.290216      3.777680
  C      -0.322909     -1.264566      3.543202
  F       0.187691     -2.560977      3.602275
  C      -7.476796     -0.704267      4.631253
  C      -7.958211     -2.053767      4.107070
  N      -6.853231     -2.752104      3.478845
  C      -7.042218     -4.115015      3.028822
  C      -7.673178     -5.058002      4.124312
  C      -6.715836     -5.002762      5.284310
  F      -6.585306     -6.220245      5.952050
  C      -0.521568     -3.460265      7.555356
  C      -0.933130     -4.291530      6.334528
  N      -2.372832     -4.205718      6.047863
  C      -3.312037     -5.277686      6.500032
  C      -2.762553     -6.247616      7.560806
  C      -3.912080     -7.029450      8.184430
  F      -3.409285     -8.054194      8.964126
  H      -5.921191      0.112912      0.390333
  H      -5.779784      0.504298      2.115384
  H      -6.393948     -1.081602      1.628156
  H      -3.548224     -0.023486      1.286643
  H      -4.128792     -1.501871      0.491303
  H      -4.563652     -2.417969      2.626413
  H      -2.074343     -1.887280      1.730747
  H      -2.023090     -1.737215      4.751592
  H      -2.196298     -0.260922      3.775754
  H      -0.069037     -0.879919      2.547810
  H       0.199894     -0.693278      4.319069
  H      -7.087449     -0.096212      3.811665
  H      -6.676824     -0.852132      5.361823
  H      -8.300284     -0.174249      5.109325
  H      -8.755168     -1.901525      3.365931
  H      -8.400462     -2.613974      4.952218
  H      -6.065725     -2.786962      4.118720
  H      -7.725397     -4.110040      2.156302
  H      -8.691824     -4.745078      4.365717
  H      -7.717404     -6.080284      3.737970
  H      -5.719315     -4.794339      4.784987
  H      -6.970353     -4.263842      6.057341
  H      -0.821646     -2.420267      7.417654
  H       0.560421     -3.504878      7.678489
  H      -0.996178     -3.832653      8.463949
  H      -0.405653     -3.900677      5.457790
  H      -0.604047     -5.330606      6.477088
  H      -2.533250     -4.277136      5.027998
  H      -4.146011     -4.749708      7.009902
  H      -2.051808     -6.960442      7.133529
  H      -2.249539     -5.678113      8.340548
  H      -4.522498     -6.393751      8.838476
  H      -4.551841     -7.481970      7.416595
  N      -3.680558     -3.129900      5.432244
  N      -3.568705     -2.234887      6.321398
  H      -4.029010     -1.361466      6.012713
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5707.957294876605
  N      -2.605821     -3.524713      2.935497
  C      -1.883772     -4.297166      1.926132
  C      -2.079914     -5.790086      2.175504
  N      -3.480071     -6.066781      2.556806
  C      -4.353387     -6.108411      1.361079
  C      -5.780526     -5.738619      1.751557
  N      -5.753047     -4.616148      2.685204
  Mo     -4.124555     -4.468947      3.859556
  N      -3.847184     -5.909130      5.326964
  C      -3.130833     -7.062763      4.791906
  C      -3.586019     -7.307061      3.354461
  H      -3.342181     -7.983988      5.364850
  H      -2.031697     -6.912222      4.818185
  H      -4.645494     -7.591775      3.382254
  H      -3.004046     -8.126743      2.902629
  H      -6.344685     -5.477792      0.838204
  H      -6.287640     -6.618022      2.197230
  H      -3.983669     -5.350624      0.659366
  H      -4.318509     -7.095254      0.872605
  H      -0.801460     -4.084940      1.952823
  H      -2.238305     -4.027721      0.909800
  H      -1.439493     -6.083286      3.016379
  H      -1.785595     -6.375659      1.290523
  C      -5.638154     -0.208900      1.396851
  C      -4.227957     -0.793138      1.366224
  N      -3.944367     -1.525708      2.601270
  C      -2.570067     -2.086169      2.676326
  C      -1.772550     -1.289202      3.748629
  C      -0.272384     -1.294217      3.509491
  F       0.233279     -2.606330      3.582254
  C      -7.506821     -0.685581      4.585771
  C      -7.997128     -2.047307      4.096117
  N      -6.888918     -2.758087      3.481964
  C      -7.069413     -4.135872      3.048598
  C      -7.700969     -5.075620      4.150091
  C      -6.760610     -5.023563      5.327796
  F      -6.649074     -6.244187      6.006511
  C      -0.538360     -3.432784      7.593036
  C      -0.920120     -4.265513      6.364223
  N      -2.365571     -4.216266      6.065962
  C      -3.294767     -5.310254      6.509570
  C      -2.728563     -6.272181      7.564862
  C      -3.864258     -7.075258      8.182971
  F      -3.340439     -8.103535      8.970097
  H      -5.891915      0.209881      0.416831
  H      -5.711390      0.586178      2.149622
  H      -6.357862     -0.991086      1.660714
  H      -3.489407      0.017468      1.266146
  H      -4.120536     -1.443294      0.472972
  H      -4.561692     -2.344193      2.623592
  H      -2.051718     -1.901604      1.712007
  H      -1.975409     -1.716997      4.732638
  H      -2.121730     -0.248605      3.735172
  H      -0.016482     -0.922156      2.506145
  H       0.261615     -0.717101      4.277425
  H      -7.111531     -0.096681      3.747283
  H      -6.703399     -0.817918      5.321583
  H      -8.327689     -0.133931      5.055313
  H      -8.796414     -1.910660      3.350296
  H      -8.443889     -2.589566      4.954419
  H      -6.091859     -2.775220      4.129000
  H      -7.749387     -4.139996      2.173518
  H      -8.724409     -4.757423      4.380087
  H      -7.741642     -6.103454      3.768077
  H      -5.753905     -4.816790      4.837638
  H      -7.016584     -4.279795      6.095405
  H      -0.864078     -2.395714      7.460792
  H       0.548249     -3.450128      7.726541
  H      -1.010736     -3.823106      8.500806
  H      -0.398296     -3.855886      5.490188
  H      -0.570122     -5.301518      6.499200
  H      -2.503042     -4.280631      5.046718
  H      -4.136408     -4.796769      7.015080
  H      -2.001869     -6.972957      7.135499
  H      -2.224494     -5.694454      8.348956
  H      -4.488238     -6.448537      8.836725
  H      -4.495649     -7.535371      7.409837
  N      -3.768975     -3.121900      5.418687
  N      -3.738867     -2.202950      6.277905
  H      -4.241407     -1.376758      5.905993
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5707.990313982777
  N      -2.607709     -3.523377      2.936073
  C      -1.890968     -4.298656      1.918125
  C      -2.081109     -5.790375      2.165043
  N      -3.481797     -6.075963      2.554153
  C      -4.367767     -6.115462      1.362850
  C      -5.791229     -5.750367      1.765769
  N      -5.761657     -4.625186      2.701587
  Mo     -4.123792     -4.472561      3.871789
  N      -3.824010     -5.929935      5.324451
  C      -3.104939     -7.081250      4.781521
  C      -3.575498     -7.323273      3.350582
  H      -3.308405     -8.006912      5.352714
  H      -2.005617     -6.929569      4.800640
  H      -4.634985     -7.612160      3.384410
  H      -2.994838     -8.139738      2.887463
  H      -6.361463     -5.488412      0.855443
  H      -6.295681     -6.632132      2.212107
  H      -4.003189     -5.354310      0.660303
  H      -4.331656     -7.101910      0.870311
  H      -0.808002     -4.085684      1.939703
  H      -2.250390     -4.027497      0.903553
  H      -1.435867     -6.086745      3.002889
  H      -1.790864     -6.375049      1.276265
  C      -5.604491     -0.159041      1.409117
  C      -4.200404     -0.757879      1.360588
  N      -3.922894     -1.495647      2.595091
  C      -2.556671     -2.079998      2.668220
  C      -1.738204     -1.293353      3.727806
  C      -0.240981     -1.315057      3.483822
  F       0.265325     -2.636193      3.561073
  C      -7.523131     -0.672114      4.558863
  C      -8.017966     -2.040779      4.091176
  N      -6.906867     -2.760015      3.488238
  C      -7.085301     -4.146525      3.066778
  C      -7.719766     -5.079785      4.171422
  C      -6.794707     -5.030775      5.362979
  F      -6.701014     -6.252456      6.051815
  C      -0.557712     -3.415391      7.629504
  C      -0.907041     -4.250675      6.394577
  N      -2.352667     -4.226022      6.079072
  C      -3.275726     -5.332689      6.513146
  C      -2.700202     -6.288422      7.565222
  C      -3.826701     -7.105750      8.177561
  F      -3.289949     -8.135762      8.971337
  H      -5.868218      0.270566      0.433212
  H      -5.669189      0.631336      2.171186
  H      -6.330253     -0.938853      1.674486
  H      -3.448551      0.041883      1.257746
  H      -4.108964     -1.404241      0.461221
  H      -4.560828     -2.298651      2.621803
  H      -2.041806     -1.911330      1.698447
  H      -1.943115     -1.710483      4.718305
  H      -2.072212     -0.245790      3.709721
  H       0.014426     -0.948568      2.476579
  H       0.300350     -0.735518      4.246445
  H      -7.121411     -0.096369      3.710771
  H      -6.719641     -0.793837      5.299938
  H      -8.341978     -0.105598      5.020456
  H      -8.816546     -1.914689      3.340617
  H      -8.469989     -2.570662      4.956412
  H      -6.105677     -2.766614      4.138862
  H      -7.761929     -4.156629      2.189665
  H      -8.745420     -4.754614      4.391244
  H      -7.760415     -6.111278      3.793651
  H      -5.781866     -4.829165      4.885307
  H      -7.050791     -4.281321      6.124535
  H      -0.901789     -2.381900      7.496497
  H       0.529655     -3.410962      7.780427
  H      -1.034535     -3.816513      8.533351
  H      -0.384210     -3.829893      5.525254
  H      -0.541421     -5.283683      6.528627
  H      -2.467884     -4.283016      5.061439
  H      -4.124691     -4.828202      7.012339
  H      -1.961742     -6.980057      7.135997
  H      -2.203852     -5.704945      8.352258
  H      -4.461385     -6.486679      8.829834
  H      -4.450963     -7.572235      7.401202
  N      -3.857941     -3.118325      5.386555
  N      -3.885846     -2.190931      6.219684
  H      -4.417156     -1.398524      5.807712
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.019164431504
  N      -2.608048     -3.524412      2.934724
  C      -1.897262     -4.301383      1.909197
  C      -2.081750     -5.792290      2.154066
  N      -3.481896     -6.084299      2.550636
  C      -4.379724     -6.120730      1.365918
  C      -5.799206     -5.757124      1.781742
  N      -5.766014     -4.629377      2.717674
  Mo     -4.118956     -4.473517      3.881179
  N      -3.799045     -5.943733      5.317915
  C      -3.080067     -7.094108      4.770274
  C      -3.565423     -7.336164      3.345954
  H      -3.277288     -8.021541      5.342090
  H      -1.980811     -6.942493      4.782473
  H      -4.624780     -7.627209      3.386315
  H      -2.988047     -8.150503      2.872990
  H      -6.375438     -5.493858      0.875022
  H      -6.301909     -6.639503      2.229733
  H      -4.019479     -5.357771      0.662080
  H      -4.344435     -7.106547      0.870485
  H      -0.814241     -4.086776      1.925575
  H      -2.261826     -4.028709      0.896826
  H      -1.432227     -6.091716      2.988481
  H      -1.795922     -6.376268      1.262401
  C      -5.577002     -0.122546      1.424328
  C      -4.177919     -0.731501      1.362855
  N      -3.905803     -1.477366      2.594462
  C      -2.546752     -2.078670      2.662805
  C      -1.709985     -1.303980      3.712798
  C      -0.216037     -1.337284      3.462242
  F       0.290436     -2.664213      3.538396
  C      -7.552632     -0.658999      4.533495
  C      -8.038899     -2.036182      4.082155
  N      -6.920051     -2.757796      3.493213
  C      -7.094301     -4.151160      3.083112
  C      -7.732822     -5.076365      4.189790
  C      -6.822701     -5.029249      5.393828
  F      -6.747681     -6.250139      6.092310
  C      -0.574244     -3.402976      7.663014
  C      -0.892153     -4.241728      6.423623
  N      -2.334329     -4.233462      6.087606
  C      -3.253416     -5.346851      6.512584
  C      -2.673659     -6.299116      7.562692
  C      -3.793993     -7.126509      8.169412
  F      -3.249863     -8.157293      8.968275
  H      -5.847041      0.319012      0.453734
  H      -5.637539      0.660113      2.196563
  H      -6.307161     -0.901781      1.685760
  H      -3.416326      0.060192      1.261940
  H      -4.097090     -1.371313      0.456949
  H      -4.559816     -2.267547      2.622926
  H      -2.037325     -1.920647      1.688096
  H      -1.915359     -1.715008      4.707598
  H      -2.031414     -0.251175      3.694901
  H       0.037350     -0.972363      2.453015
  H       0.332231     -0.758030      4.220832
  H      -7.145160     -0.092091      3.680480
  H      -6.753033     -0.765705      5.282971
  H      -8.375437     -0.086113      4.983549
  H      -8.833429     -1.923949      3.324030
  H      -8.496187     -2.557658      4.950716
  H      -6.118866     -2.752699      4.147103
  H      -7.766706     -4.167510      2.203262
  H      -8.759861     -4.744535      4.398764
  H      -7.774169     -6.110876      3.817133
  H      -5.804342     -4.834988      4.931202
  H      -7.079195     -4.273330      6.148515
  H      -0.930854     -2.372862      7.525302
  H       0.511734     -3.381693      7.834489
  H      -1.059535     -3.809989      8.561503
  H      -0.363788     -3.815001      5.559710
  H      -0.514718     -5.271654      6.561520
  H      -2.429114     -4.283941      5.071305
  H      -4.109182     -4.848136      7.004798
  H      -1.926526     -6.983790      7.134330
  H      -2.183679     -5.712099      8.352142
  H      -4.437305     -6.513861      8.819961
  H      -4.412453     -7.597907      7.390774
  N      -3.941595     -3.121712      5.341472
  N      -4.003110     -2.193913      6.159897
  H      -4.552684     -1.419170      5.732950
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.044938220357
  N      -2.608523     -3.527130      2.931928
  C      -1.903440     -4.304278      1.899809
  C      -2.082003     -5.794860      2.142764
  N      -3.480721     -6.092033      2.546371
  C      -4.389887     -6.124569      1.369696
  C      -5.805369     -5.760432      1.798588
  N      -5.767775     -4.630404      2.733477
  Mo     -4.111928     -4.472961      3.888324
  N      -3.773499     -5.951783      5.308275
  C      -3.056191     -7.102212      4.758538
  C      -3.555364     -7.346492      3.340756
  H      -3.248226     -8.029366      5.333063
  H      -1.957115     -6.951175      4.764124
  H      -4.614441     -7.638640      3.388124
  H      -2.982381     -8.159478      2.859252
  H      -6.387486     -5.495700      0.895802
  H      -6.306806     -6.642455      2.248715
  H      -4.033585     -5.360679      0.664338
  H      -4.356953     -7.109539      0.871897
  H      -0.820903     -4.086742      1.911139
  H      -2.273347     -4.030292      0.889904
  H      -1.428480     -6.096946      2.973502
  H      -1.800286     -6.378006      1.248772
  C      -5.555310     -0.098833      1.432276
  C      -4.159487     -0.713614      1.366392
  N      -3.894649     -1.468698      2.594492
  C      -2.541304     -2.080553      2.658996
  C      -1.690968     -1.317229      3.703309
  C      -0.199624     -1.357353      3.448126
  F       0.307267     -2.687249      3.521254
  C      -7.581519     -0.647748      4.514891
  C      -8.055032     -2.032230      4.074185
  N      -6.927515     -2.753479      3.499210
  C      -7.098415     -4.151493      3.098494
  C      -7.742637     -5.067551      4.206056
  C      -6.847008     -5.021643      5.421394
  F      -6.791683     -6.240209      6.129168
  C      -0.588450     -3.393051      7.693723
  C      -0.876465     -4.235964      6.451212
  N      -2.312688     -4.238648      6.093106
  C      -3.229574     -5.354756      6.509134
  C      -2.650033     -6.307157      7.557392
  C      -3.767173     -7.141599      8.157539
  F      -3.220479     -8.173581      8.959157
  H      -5.826047      0.354220      0.466408
  H      -5.617794      0.674660      2.214293
  H      -6.289001     -0.879055      1.684147
  H      -3.391255      0.072899      1.272359
  H      -4.082010     -1.345775      0.454441
  H      -4.560690     -2.248901      2.621761
  H      -2.037229     -1.929405      1.680344
  H      -1.897544     -1.725051      4.700725
  H      -2.002811     -0.260705      3.687830
  H       0.052501     -0.991430      2.438539
  H       0.353038     -0.779227      4.204578
  H      -7.168002     -0.086218      3.660803
  H      -6.787924     -0.740474      5.273765
  H      -8.410300     -0.072987      4.953028
  H      -8.843675     -1.932945      3.307672
  H      -8.517879     -2.548327      4.943325
  H      -6.129174     -2.738318      4.155899
  H      -7.766297     -4.173149      2.215564
  H      -8.770215     -4.728873      4.404164
  H      -7.786050     -6.104479      3.838749
  H      -5.823442     -4.836373      4.975916
  H      -7.104172     -4.258536      6.168449
  H      -0.953784     -2.366162      7.548762
  H       0.494645     -3.358348      7.887038
  H      -1.084561     -3.802934      8.585902
  H      -0.339708     -3.806453      5.593221
  H      -0.489766     -5.262593      6.596009
  H      -2.388613     -4.283517      5.077088
  H      -4.091430     -4.859915      6.994495
  H      -1.896795     -6.986564      7.129771
  H      -2.165143     -5.719354      8.349707
  H      -4.417349     -6.534513      8.806667
  H      -4.380905     -7.615566      7.376435
  N      -4.019881     -3.131279      5.288092
  N      -4.094218     -2.206366      6.103480
  H      -4.655343     -1.436319      5.680852
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.067355368075
  N      -2.609100     -3.531362      2.927765
  C      -1.909905     -4.307618      1.889774
  C      -2.082198     -5.798311      2.131484
  N      -3.478548     -6.099668      2.542316
  C      -4.398807     -6.128156      1.375150
  C      -5.810075     -5.762062      1.817404
  N      -5.767768     -4.629383      2.749651
  Mo     -4.103170     -4.471142      3.894009
  N      -3.747458     -5.953770      5.297396
  C      -3.033352     -7.105622      4.748007
  C      -3.545400     -7.354692      3.336723
  H      -3.221114     -8.030368      5.327720
  H      -1.934445     -6.955706      4.746915
  H      -4.604112     -7.647029      3.391893
  H      -2.977770     -8.167327      2.848203
  H      -6.398088     -5.496429      0.918654
  H      -6.310392     -6.642866      2.270610
  H      -4.046459     -5.364330      0.667577
  H      -4.369683     -7.112379      0.875801
  H      -0.828234     -4.086142      1.895915
  H      -2.285562     -4.032606      0.882573
  H      -1.424551     -6.102247      2.958264
  H      -1.804415     -6.380778      1.235685
  C      -5.537685     -0.081601      1.438302
  C      -4.143983     -0.699693      1.373191
  N      -3.887512     -1.466227      2.596201
  C      -2.538863     -2.084686      2.656909
  C      -1.678495     -1.333015      3.699184
  C      -0.189099     -1.376954      3.440689
  F       0.317469     -2.707985      3.508567
  C      -7.620558     -0.636652      4.493090
  C      -8.073704     -2.029819      4.061263
  N      -6.934553     -2.747104      3.502866
  C      -7.099568     -4.149125      3.112474
  C      -7.749727     -5.055425      4.220659
  C      -6.868437     -5.008873      5.446817
  F      -6.832726     -6.223915      6.163412
  C      -0.593437     -3.387668      7.720644
  C      -0.856378     -4.234521      6.476188
  N      -2.285412     -4.242399      6.097142
  C      -3.203113     -5.357134      6.504698
  C      -2.628359     -6.314684      7.549831
  C      -3.746133     -7.152162      8.142411
  F      -3.202173     -8.187540      8.943528
  H      -5.804879      0.383596      0.477182
  H      -5.605663      0.680967      2.230447
  H      -6.274703     -0.863591      1.675944
  H      -3.371359      0.083774      1.290122
  H      -4.064840     -1.322745      0.455027
  H      -4.562976     -2.238293      2.619498
  H      -2.039901     -1.937206      1.675128
  H      -1.887284     -1.740377      4.697567
  H      -1.982738     -0.273774      3.688531
  H       0.062387     -1.007597      2.432127
  H       0.366291     -0.801227      4.196841
  H      -7.201457     -0.078414      3.639980
  H      -6.835561     -0.712359      5.263134
  H      -8.459105     -0.065086      4.916782
  H      -8.854441     -1.946478      3.284764
  H      -8.541919     -2.542299      4.929523
  H      -6.141784     -2.720004      4.162531
  H      -7.762288     -4.177135      2.225928
  H      -8.777753     -4.711258      4.407463
  H      -7.794766     -6.094584      3.859398
  H      -5.839704     -4.833513      5.021059
  H      -7.127432     -4.238194      6.185475
  H      -0.963504     -2.363326      7.567662
  H       0.486033     -3.343765      7.934485
  H      -1.101056     -3.798025      8.606410
  H      -0.309913     -3.804683      5.624008
  H      -0.463402     -5.258202      6.629020
  H      -2.344893     -4.282443      5.080092
  H      -4.069198     -4.863909      6.984800
  H      -1.872512     -6.991142      7.121647
  H      -2.145892     -5.730073      8.345829
  H      -4.400175     -6.549043      8.791257
  H      -4.357358     -7.624731      7.358400
  N      -4.090486     -3.143039      5.232254
  N      -4.156403     -2.224169      6.055352
  H      -4.722593     -1.447628      5.653713
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.085707053741
  N      -2.611452     -3.535818      2.921935
  C      -1.918130     -4.310165      1.878686
  C      -2.083064     -5.801381      2.120176
  N      -3.476016     -6.107103      2.538845
  C      -4.407671     -6.131826      1.382558
  C      -5.814563     -5.763584      1.838759
  N      -5.767846     -4.627756      2.766976
  Mo     -4.094333     -4.468342      3.898725
  N      -3.721140     -5.949199      5.286771
  C      -3.011303     -7.103876      4.739696
  C      -3.535310     -7.360766      3.334869
  H      -3.195024     -8.024069      5.327430
  H      -1.912564     -6.955162      4.731321
  H      -4.593444     -7.653058      3.398879
  H      -2.973441     -8.173903      2.840916
  H      -6.408928     -5.498158      0.944172
  H      -6.313117     -6.642840      2.296061
  H      -4.059906     -5.368758      0.671970
  H      -4.383461     -7.115463      0.882271
  H      -0.837708     -4.083427      1.879277
  H      -2.300240     -4.034717      0.874403
  H      -1.420712     -6.105788      2.942725
  H      -1.808753     -6.383267      1.222969
  C      -5.522333     -0.068179      1.435755
  C      -4.129246     -0.686734      1.379105
  N      -3.884860     -1.467237      2.595773
  C      -2.539959     -2.089207      2.655523
  C      -1.674568     -1.349279      3.700302
  C      -0.185982     -1.394936      3.442600
  F       0.319468     -2.725883      3.504790
  C      -7.666816     -0.625911      4.466184
  C      -8.095654     -2.028603      4.043646
  N      -6.943287     -2.740126      3.504577
  C      -7.100138     -4.145877      3.126012
  C      -7.756210     -5.042471      4.234456
  C      -6.889690     -4.993492      5.471388
  F      -6.873730     -6.204510      6.196006
  C      -0.584598     -3.389442      7.745288
  C      -0.829340     -4.238418      6.499056
  N      -2.251038     -4.245023      6.102208
  C      -3.173598     -5.354478      6.501040
  C      -2.607753     -6.323483      7.540055
  C      -3.729943     -7.160273      8.123621
  F      -3.193524     -8.202734      8.919839
  H      -5.779919      0.410338      0.478972
  H      -5.601478      0.681323      2.238672
  H      -6.262652     -0.853114      1.652441
  H      -3.354449      0.095994      1.312833
  H      -4.041287     -1.298968      0.454540
  H      -4.567717     -2.232692      2.610958
  H      -2.044220     -1.943125      1.671981
  H      -1.888990     -1.758121      4.697856
  H      -1.972719     -0.288044      3.695646
  H       0.067317     -1.020419      2.436533
  H       0.369287     -0.822387      4.200973
  H      -7.242100     -0.070607      3.614863
  H      -6.892396     -0.682557      5.248412
  H      -8.517249     -0.060297      4.873111
  H      -8.866943     -1.963693      3.256202
  H      -8.569314     -2.537643      4.910545
  H      -6.158158     -2.699190      4.167832
  H      -7.757132     -4.181581      2.235415
  H      -8.784983     -4.694895      4.409691
  H      -7.801801     -6.083678      3.879457
  H      -5.855448     -4.827977      5.068522
  H      -7.152475     -4.215135      6.200820
  H      -0.955452     -2.366428      7.585579
  H       0.491197     -3.341217      7.976771
  H      -1.103390     -3.799021      8.624844
  H      -0.272867     -3.809545      5.652542
  H      -0.433212     -5.260110      6.658770
  H      -2.296978     -4.280475      5.082680
  H      -4.041493     -4.860772      6.978615
  H      -1.853041     -6.998995      7.108664
  H      -2.124295     -5.747143      8.341129
  H      -4.384398     -6.559801      8.774277
  H      -4.341300     -7.626250      7.335784
  N      -4.153805     -3.151570      5.181192
  N      -4.193233     -2.243016      6.019849
  H      -4.758262     -1.451615      5.652357
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.099974477294
  N      -2.616537     -3.539587      2.912797
  C      -1.929155     -4.311574      1.864833
  C      -2.084929     -5.803608      2.108082
  N      -3.473252     -6.114833      2.535926
  C      -4.417109     -6.136720      1.391667
  C      -5.819497     -5.767095      1.862336
  N      -5.768877     -4.627430      2.785174
  Mo     -4.086387     -4.465198      3.901625
  N      -3.694296     -5.937463      5.277503
  C      -2.989463     -7.096616      4.734586
  C      -3.524504     -7.364945      3.336236
  H      -3.168836     -8.009966      5.333523
  H      -1.890945     -6.948914      4.717782
  H      -4.581747     -7.657474      3.410278
  H      -2.968246     -8.179484      2.838870
  H      -6.421157     -5.503725      0.972058
  H      -6.314877     -6.644869      2.325020
  H      -4.074983     -5.375015      0.677087
  H      -4.398668     -7.120077      0.891090
  H      -0.850314     -4.078214      1.858981
  H      -2.318865     -4.036956      0.863612
  H      -1.416711     -6.106223      2.926108
  H      -1.813552     -6.385290      1.209927
  C      -5.507308     -0.054777      1.423009
  C      -4.113383     -0.670874      1.382209
  N      -3.885991     -1.469306      2.590349
  C      -2.544087     -2.092749      2.653083
  C      -1.679212     -1.365123      3.705351
  C      -0.190302     -1.412142      3.453347
  F       0.312424     -2.742800      3.509765
  C      -7.717085     -0.616837      4.435742
  C      -8.120432     -2.029100      4.022952
  N      -6.954256     -2.734061      3.505517
  C      -7.101229     -4.143437      3.139498
  C      -7.763397     -5.031071      4.247390
  C      -6.912835     -4.978287      5.495369
  F      -6.917677     -6.185403      6.227141
  C      -0.560077     -3.400299      7.770002
  C      -0.794440     -4.247977      6.520984
  N      -2.209311     -4.245835      6.109595
  C      -3.141282     -5.346305      6.499050
  C      -2.588010     -6.332640      7.528666
  C      -3.718096     -7.165428      8.101515
  F      -3.193387     -8.218784      8.888843
  H      -5.748823      0.439965      0.470955
  H      -5.603852      0.678251      2.238293
  H      -6.250772     -0.844059      1.610271
  H      -3.338798      0.113451      1.340044
  H      -4.008629     -1.269303      0.450490
  H      -4.574805     -2.229273      2.592106
  H      -2.048435     -1.946261      1.669603
  H      -1.903770     -1.776755      4.700252
  H      -1.971807     -0.302220      3.707371
  H       0.067918     -1.031305      2.451155
  H       0.362306     -0.843822      4.216525
  H      -7.286240     -0.064604      3.586669
  H      -6.954863     -0.653881      5.230703
  H      -8.580304     -0.058466      4.824148
  H      -8.881107     -1.983847      3.224160
  H      -8.600029     -2.534452      4.888253
  H      -6.178124     -2.677922      4.173943
  H      -7.752132     -4.188049      2.244622
  H      -8.793478     -4.682487      4.411024
  H      -7.808268     -6.074027      3.898116
  H      -5.872263     -4.821748      5.119002
  H      -7.182196     -4.192293      6.214515
  H      -0.927001     -2.376686      7.606391
  H       0.512443     -3.353958      8.015947
  H      -1.089924     -3.808485      8.643346
  H      -0.227396     -3.820802      5.680552
  H      -0.399154     -5.269419      6.684917
  H      -2.244260     -4.276643      5.086638
  H      -4.008394     -4.850343      6.976855
  H      -1.837678     -7.008688      7.091321
  H      -2.100455     -5.769603      8.336384
  H      -4.369949     -6.566474      8.755902
  H      -4.331702     -7.619727      7.308685
  N      -4.209900     -3.152066      5.139278
  N      -4.216310     -2.257940      5.996338
  H      -4.775849     -1.448693      5.667688
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.111008628652
  N      -2.625289     -3.541959      2.899048
  C      -1.944220     -4.311477      1.846503
  C      -2.088595     -5.804269      2.094139
  N      -3.470782     -6.122734      2.533448
  C      -4.427966     -6.143833      1.402199
  C      -5.825685     -5.774910      1.887810
  N      -5.771634     -4.630597      2.803958
  Mo     -4.080222     -4.462331      3.902154
  N      -3.666261     -5.919230      5.270432
  C      -2.966978     -7.084362      4.732657
  C      -3.512622     -7.367140      3.341088
  H      -3.141089     -7.989108      5.345224
  H      -1.868798     -6.937282      4.705638
  H      -4.568579     -7.660697      3.426390
  H      -2.961249     -8.183806      2.842394
  H      -6.436103     -5.516257      1.002063
  H      -6.315552     -6.651704      2.357473
  H      -4.093214     -5.383866      0.682525
  H      -4.415485     -7.127385      0.902085
  H      -0.867197     -4.070519      1.832586
  H      -2.343181     -4.039441      0.848511
  H      -1.412686     -6.102158      2.907164
  H      -1.819922     -6.386377      1.195446
  C      -5.489854     -0.034385      1.404408
  C      -4.094758     -0.647252      1.383826
  N      -3.889279     -1.469339      2.579608
  C      -2.550409     -2.094457      2.648520
  C      -1.690571     -1.381465      3.713197
  C      -0.200486     -1.432676      3.471690
  F       0.295429     -2.764510      3.521458
  C      -7.770039     -0.610215      4.399021
  C      -8.148277     -2.032296      3.998548
  N      -6.968381     -2.730849      3.504731
  C      -7.103961     -4.144203      3.153254
  C      -7.771336     -5.023974      4.260682
  C      -6.937744     -4.966039      5.519937
  F      -6.964174     -6.169766      6.258015
  C      -0.521067     -3.420530      7.795583
  C      -0.752155     -4.262602      6.541965
  N      -2.161033     -4.244535      6.118491
  C      -3.106305     -5.333074      6.498817
  C      -2.568089     -6.340013      7.517144
  C      -3.708689     -7.165869      8.078465
  F      -3.198715     -8.232425      8.855035
  H      -5.709626      0.481632      0.459059
  H      -5.607848      0.677683      2.234482
  H      -6.236922     -0.828176      1.553585
  H      -3.322016      0.139714      1.373321
  H      -3.967030     -1.227448      0.443527
  H      -4.583575     -2.223974      2.562390
  H      -2.050942     -1.945901      1.667214
  H      -1.930000     -1.797227      4.703412
  H      -1.976272     -0.316613      3.722929
  H       0.066344     -1.044654      2.474777
  H       0.348412     -0.871190      4.242351
  H      -7.332991     -0.062495      3.551251
  H      -7.020788     -0.626682      5.206521
  H      -8.646071     -0.059045      4.767386
  H      -8.898091     -2.008117      3.188868
  H      -8.633870     -2.532494      4.863146
  H      -6.201751     -2.657758      4.179359
  H      -7.749115     -4.199454      2.254494
  H      -8.803555     -4.677295      4.413199
  H      -7.813671     -6.068502      3.916490
  H      -5.890068     -4.816706      5.172959
  H      -7.216727     -4.172901      6.227973
  H      -0.878917     -2.394013      7.631565
  H       0.548734     -3.382935      8.053282
  H      -1.062473     -3.827013      8.662378
  H      -0.173363     -3.837689      5.708550
  H      -0.362534     -5.286061      6.706836
  H      -2.187253     -4.270308      5.092317
  H      -3.970037     -4.833493      6.979147
  H      -1.824356     -7.017764      7.072262
  H      -2.074376     -5.793692      8.332429
  H      -4.355870     -6.567015      8.737339
  H      -4.325754     -7.605207      7.279963
  N      -4.257830     -3.144359      5.107350
  N      -4.239919     -2.266704      5.982236
  H      -4.792959     -1.441373      5.689260
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.119767458700
  N      -2.637649     -3.542304      2.880988
  C      -1.963328     -4.309204      1.823583
  C      -2.094247     -5.802335      2.077882
  N      -3.468923     -6.129654      2.530870
  C      -4.440203     -6.152561      1.413074
  C      -5.833208     -5.787361      1.913922
  N      -5.776143     -4.637910      2.822738
  Mo     -4.076251     -4.459884      3.900485
  N      -3.636798     -5.896562      5.265422
  C      -2.943557     -7.068606      4.732454
  C      -3.499733     -7.366881      3.348029
  H      -3.111455     -7.964206      5.359158
  H      -1.845833     -6.921834      4.693583
  H      -4.554022     -7.662495      3.445234
  H      -2.952050     -8.186004      2.849689
  H      -6.453917     -5.536108      1.033030
  H      -6.314784     -6.664101      2.391853
  H      -4.114800     -5.394209      0.687612
  H      -4.432978     -7.136736      0.913906
  H      -0.888286     -4.060228      1.799764
  H      -2.373206     -4.041483      0.829004
  H      -1.408813     -6.092718      2.885413
  H      -1.828303     -6.385474      1.178907
  C      -5.469833     -0.005610      1.383032
  C      -4.073871     -0.615736      1.384537
  N      -3.893598     -1.466179      2.563932
  C      -2.557942     -2.093760      2.641346
  C      -1.706332     -1.396524      3.721357
  C      -0.214578     -1.456303      3.494516
  F       0.269842     -2.791450      3.538412
  C      -7.821758     -0.606661      4.357363
  C      -8.176714     -2.038548      3.972363
  N      -6.984178     -2.731327      3.502096
  C      -7.108472     -4.148918      3.167470
  C      -7.779418     -5.021858      4.275460
  C      -6.963323     -4.958111      5.545964
  F      -7.011584     -6.159251      6.289188
  C      -0.471922     -3.449861      7.823143
  C      -0.704427     -4.282180      6.562891
  N      -2.107880     -4.242504      6.128058
  C      -3.069795     -5.316764      6.499797
  C      -2.548801     -6.344397      7.507588
  C      -3.701985     -7.160318      8.057430
  F      -3.209219     -8.240193      8.824765
  H      -5.663906      0.536548      0.447170
  H      -5.611461      0.681491      2.229652
  H      -6.220972     -0.802829      1.487204
  H      -3.304334      0.173863      1.411598
  H      -3.919162     -1.173519      0.434693
  H      -4.592741     -2.215491      2.523950
  H      -2.050970     -1.942334      1.664095
  H      -1.963952     -1.816192      4.705520
  H      -1.983315     -0.329259      3.738427
  H       0.064429     -1.062009      2.503573
  H       0.330430     -0.903665      4.274229
  H      -7.379516     -0.065150      3.509039
  H      -7.084729     -0.601796      5.175986
  H      -8.709714     -0.061995      4.705700
  H      -8.916872     -2.036165      3.153561
  H      -8.667251     -2.532007      4.837930
  H      -6.226084     -2.640194      4.182490
  H      -7.749231     -4.216127      2.266002
  H      -8.814509     -4.679643      4.417984
  H      -7.817546     -6.067867      3.935627
  H      -5.908317     -4.813870      5.229961
  H      -7.254368     -4.158896      6.242742
  H      -0.815829     -2.418302      7.661818
  H       0.595519     -3.427290      8.091059
  H      -1.026145     -3.854259      8.682702
  H      -0.112148     -3.860104      5.737755
  H      -0.325506     -5.309919      6.725731
  H      -2.126788     -4.262269      5.099700
  H      -3.928384     -4.811930      6.983134
  H      -1.812609     -7.025308      7.055983
  H      -2.048589     -5.815859      8.330666
  H      -4.343666     -6.559239      8.719552
  H      -4.322515     -7.584006      7.253187
  N      -4.296793     -3.133006      5.083179
  N      -4.272786     -2.269684      5.972439
  H      -4.821678     -1.433552      5.705591
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.126902391561
  N      -2.652946     -3.540363      2.859812
  C      -1.985731     -4.304672      1.797278
  C      -2.101752     -5.797597      2.059912
  N      -3.468028     -6.134752      2.527838
  C      -4.453416     -6.162384      1.423297
  C      -5.841908     -5.804270      1.939538
  N      -5.782498     -4.649472      2.840921
  Mo     -4.074793     -4.457733      3.897152
  N      -3.606576     -5.871687      5.262107
  C      -2.919949     -7.050970      4.732759
  C      -3.486598     -7.364031      3.355677
  H      -3.081207     -7.938021      5.372354
  H      -1.822758     -6.904482      4.681219
  H      -4.538917     -7.662688      3.464607
  H      -2.941159     -8.185645      2.859024
  H      -6.474340     -5.562892      1.064011
  H      -6.312241     -6.682041      2.426697
  H      -4.139278     -5.405224      0.691773
  H      -4.449839     -7.147522      0.925403
  H      -0.912792     -4.047735      1.761990
  H      -2.407720     -4.042842      0.806215
  H      -1.405642     -6.078196      2.861748
  H      -1.838554     -6.382436      1.160976
  C      -5.447160      0.030073      1.359068
  C      -4.050748     -0.577820      1.384200
  N      -3.897845     -1.459885      2.543360
  C      -2.565472     -2.090469      2.631385
  C      -1.724008     -1.406563      3.726609
  C      -0.230208     -1.477684      3.517778
  F       0.241388     -2.817102      3.560216
  C      -7.867916     -0.607609      4.315924
  C      -8.203622     -2.048338      3.948314
  N      -7.000623     -2.736274      3.498745
  C      -7.114988     -4.157901      3.182064
  C      -7.787394     -5.024999      4.291879
  C      -6.988858     -4.955165      5.573310
  F      -7.057829     -6.154770      6.319844
  C      -0.417586     -3.487940      7.852845
  C      -0.654427     -4.307055      6.584322
  N      -2.052525     -4.241669      6.138005
  C      -3.033923     -5.299537      6.501509
  C      -2.532428     -6.345662      7.501632
  C      -3.699760     -7.148754      8.040484
  F      -3.226239     -8.240119      8.802914
  H      -5.612235      0.602898      0.436137
  H      -5.615031      0.688153      2.223419
  H      -6.202102     -0.768858      1.411350
  H      -3.286124      0.213959      1.454099
  H      -3.865593     -1.109100      0.424479
  H      -4.600578     -2.204142      2.478362
  H      -2.048069     -1.936621      1.659619
  H      -2.000689     -1.827210      4.704912
  H      -1.991632     -0.336711      3.747725
  H       0.063425     -1.080438      2.532283
  H       0.310135     -0.932720      4.306162
  H      -7.422302     -0.073532      3.465009
  H      -7.140613     -0.582521      5.142966
  H      -8.765647     -0.067986      4.646630
  H      -8.936775     -2.066582      3.123343
  H      -8.696996     -2.534149      4.816680
  H      -6.249158     -2.627417      4.183252
  H      -7.753395     -4.237615      2.279577
  H      -8.825940     -4.689517      4.425934
  H      -7.819682     -6.072379      3.955531
  H      -5.927048     -4.813728      5.288779
  H      -7.293890     -4.151443      6.259296
  H      -0.743400     -2.449741      7.696736
  H       0.647628     -3.485476      8.129840
  H      -0.985755     -3.889576      8.704626
  H      -0.047418     -3.888365      5.768350
  H      -0.290721     -5.340918      6.742530
  H      -2.064619     -4.253969      5.108980
  H      -3.886527     -4.787339      6.986510
  H      -1.803662     -7.031558      7.046207
  H      -2.026918     -5.833980      8.332278
  H      -4.336204     -6.542479      8.702955
  H      -4.322717     -7.558501      7.230889
  N      -4.327743     -3.121736      5.064367
  N      -4.314557     -2.266705      5.962144
  H      -4.862913     -1.426248      5.708266
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.132775810518
  N      -2.667542     -3.536809      2.836809
  C      -2.008538     -4.299263      1.768940
  C      -2.109622     -5.791364      2.041394
  N      -3.467352     -6.137479      2.524735
  C      -4.466086     -6.172679      1.432902
  C      -5.850162     -5.823983      1.964672
  N      -5.788929     -4.663377      2.858160
  Mo     -4.073815     -4.454657      3.892841
  N      -3.575267     -5.845609      5.260255
  C      -2.896831     -7.032563      4.733415
  C      -3.473971     -7.358443      3.363767
  H      -3.052488     -7.912171      5.383784
  H      -1.800064     -6.887524      4.669442
  H      -4.524316     -7.660127      3.483690
  H      -2.929961     -8.182879      2.869970
  H      -6.495481     -5.594696      1.095140
  H      -6.306768     -6.703310      2.462186
  H      -4.164705     -5.416599      0.695010
  H      -4.464384     -7.159201      0.936937
  H      -0.937671     -4.035238      1.720585
  H      -2.443416     -4.044624      0.781493
  H      -1.402576     -6.060757      2.837627
  H      -1.849631     -6.379091      1.143101
  C      -5.425441      0.068616      1.347072
  C      -4.028706     -0.536813      1.389442
  N      -3.898664     -1.452002      2.524185
  C      -2.569277     -2.085735      2.619596
  C      -1.735104     -1.411755      3.725482
  C      -0.239580     -1.492622      3.530656
  F       0.223816     -2.835087      3.572869
  C      -7.919570     -0.612031      4.269226
  C      -8.233627     -2.062395      3.922094
  N      -7.019540     -2.743246      3.491827
  C      -7.122221     -4.169311      3.195379
  C      -7.794048     -5.030508      4.308826
  C      -7.013629     -4.953372      5.601287
  F      -7.102522     -6.151979      6.349841
  C      -0.360028     -3.536053      7.885186
  C      -0.603014     -4.338892      6.607110
  N      -1.995158     -4.244186      6.148784
  C      -2.999207     -5.282735      6.503862
  C      -2.521084     -6.344542      7.500308
  C      -3.704706     -7.131187      8.027911
  F      -3.253567     -8.231444      8.791315
  H      -5.564825      0.674992      0.441422
  H      -5.617178      0.694668      2.229995
  H      -6.182384     -0.730239      1.346841
  H      -3.270733      0.256680      1.501926
  H      -3.815242     -1.038317      0.419403
  H      -4.603661     -2.191650      2.435760
  H      -2.042265     -1.929906      1.652843
  H      -2.026097     -1.831204      4.699730
  H      -1.994490     -0.339645      3.748230
  H       0.065068     -1.094200      2.548911
  H       0.297239     -0.952559      4.324908
  H      -7.473806     -0.085905      3.413585
  H      -7.200538     -0.563686      5.102572
  H      -8.827473     -0.079189      4.583203
  H      -8.961534     -2.103519      3.093154
  H      -8.726837     -2.540619      4.794948
  H      -6.273901     -2.614526      4.179056
  H      -7.759652     -4.263482      2.293281
  H      -8.836695     -4.703987      4.434730
  H      -7.818311     -6.079511      3.976373
  H      -5.945425     -4.813211      5.348425
  H      -7.334316     -4.146354      6.276551
  H      -0.664044     -2.490145      7.736408
  H       0.702780     -3.557902      8.170378
  H      -0.943075     -3.933969      8.728747
  H       0.019345     -3.923986      5.800875
  H      -0.258557     -5.380298      6.758270
  H      -2.000142     -4.247327      5.120545
  H      -3.845227     -4.760046      6.987895
  H      -1.799532     -7.038096      7.045374
  H      -2.012325     -5.848089      8.338362
  H      -4.336703     -6.516137      8.686644
  H      -4.328311     -7.529592      7.213111
  N      -4.349568     -3.110658      5.049095
  N      -4.356913     -2.257824      5.949751
  H      -4.906505     -1.417987      5.696521
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.137668369969
  N      -2.682922     -3.530553      2.812419
  C      -2.031729     -4.291449      1.739625
  C      -2.117182     -5.782355      2.022419
  N      -3.466466     -6.137112      2.520816
  C      -4.477674     -6.183405      1.441017
  C      -5.857849     -5.846975      1.988652
  N      -5.796241     -4.680263      2.874100
  Mo     -4.074017     -4.450267      3.887330
  N      -3.542683     -5.819094      5.258311
  C      -2.872781     -7.012983      4.732962
  C      -3.460352     -7.349986      3.370756
  H      -3.023384     -7.886773      5.391719
  H      -1.776424     -6.869567      4.657448
  H      -4.508402     -7.655640      3.500957
  H      -2.916423     -8.176777      2.880329
  H      -6.517315     -5.631857      1.126069
  H      -6.297708     -6.728502      2.497457
  H      -4.191283     -5.427908      0.696621
  H      -4.474869     -7.171577      0.947516
  H      -0.963186     -4.020197      1.677432
  H      -2.479691     -4.045220      0.755760
  H      -1.399652     -6.039358      2.813542
  H      -1.860077     -6.373814      1.125454
  C      -5.405596      0.110460      1.343254
  C      -4.008388     -0.492205      1.396932
  N      -3.897484     -1.439833      2.504987
  C      -2.571886     -2.079053      2.605922
  C      -1.742258     -1.415763      3.720314
  C      -0.246064     -1.512159      3.538453
  F       0.203419     -2.859748      3.582068
  C      -7.966854     -0.620508      4.223186
  C      -8.261096     -2.079816      3.898148
  N      -7.037512     -2.753911      3.483544
  C      -7.130269     -4.184307      3.207986
  C      -7.799552     -5.039381      4.326741
  C      -7.037224     -4.953946      5.629881
  F      -7.144233     -6.151899      6.379495
  C      -0.304754     -3.586969      7.918581
  C      -0.552709     -4.371538      6.630003
  N      -1.938253     -4.247806      6.159308
  C      -2.966196     -5.265699      6.505330
  C      -2.514931     -6.339625      7.502290
  C      -3.716408     -7.107507      8.017100
  F      -3.290344     -8.213341      8.787595
  H      -5.524214      0.750014      0.457459
  H      -5.617878      0.704278      2.243755
  H      -6.162238     -0.687255      1.294487
  H      -3.257847      0.302171      1.548923
  H      -3.770037     -0.963219      0.417175
  H      -4.604563     -2.174058      2.394074
  H      -2.035016     -1.922203      1.644175
  H      -2.046453     -1.832274      4.691575
  H      -1.990035     -0.340709      3.742945
  H       0.070483     -1.115493      2.559617
  H       0.289808     -0.978289      4.337626
  H      -7.523435     -0.103075      3.361052
  H      -7.253641     -0.548988      5.059964
  H      -8.883491     -0.094109      4.522993
  H      -8.986151     -2.143171      3.067940
  H      -8.751487     -2.550170      4.776992
  H      -6.296074     -2.605867      4.171627
  H      -7.768397     -4.293287      2.307826
  H      -8.846560     -4.723311      4.444908
  H      -7.814172     -6.090233      3.998905
  H      -5.963648     -4.813165      5.407473
  H      -7.374583     -4.144732      6.294576
  H      -0.586596     -2.533571      7.778809
  H       0.755223     -3.633624      8.211513
  H      -0.902449     -3.981678      8.753479
  H       0.084360     -3.959041      5.833912
  H      -0.228125     -5.420559      6.772026
  H      -1.935420     -4.240305      5.132585
  H      -3.805793     -4.730191      6.985350
  H      -1.799592     -7.042990      7.052730
  H      -2.006156     -5.855809      8.347796
  H      -4.346015     -6.481030      8.667431
  H      -4.337639     -7.498060      7.196585
  N      -4.366840     -3.100662      5.034865
  N      -4.401015     -2.245493      5.933668
  H      -4.953694     -1.410804      5.670293
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.144979452077
  N      -2.697129     -3.518915      2.789183
  C      -2.051760     -4.279859      1.710223
  C      -2.122505     -5.771086      2.000916
  N      -3.464880     -6.134214      2.515330
  C      -4.489302     -6.194327      1.446229
  C      -5.866810     -5.870010      2.010345
  N      -5.805188     -4.696210      2.890567
  Mo     -4.074993     -4.441030      3.884951
  N      -3.508824     -5.794124      5.258601
  C      -2.846798     -6.995986      4.732294
  C      -3.444199     -7.341923      3.375310
  H      -2.993249     -7.865900      5.396669
  H      -1.750814     -6.854209      4.647147
  H      -4.489553     -7.652556      3.515071
  H      -2.899362     -8.169898      2.887428
  H      -6.540558     -5.668737      1.155572
  H      -6.289155     -6.753777      2.530093
  H      -4.219223     -5.439288      0.695315
  H      -4.483645     -7.184192      0.955589
  H      -0.985791     -4.001751      1.634381
  H      -2.512361     -4.041413      0.730145
  H      -1.394999     -6.016758      2.786634
  H      -1.868813     -6.365773      1.104950
  C      -5.391499      0.147076      1.331530
  C      -3.991509     -0.447929      1.395380
  N      -3.895069     -1.421926      2.479718
  C      -2.573181     -2.066630      2.588173
  C      -1.749026     -1.410212      3.709570
  C      -0.252506     -1.524992      3.543544
  F       0.179302     -2.878502      3.594610
  C      -8.011482     -0.628308      4.177207
  C      -8.289361     -2.095547      3.875380
  N      -7.057720     -2.764566      3.475450
  C      -7.141237     -4.199340      3.221521
  C      -7.807023     -5.046888      4.347726
  C      -7.062987     -4.951922      5.661800
  F      -7.187114     -6.148961      6.412200
  C      -0.249584     -3.646991      7.959800
  C      -0.502291     -4.410320      6.659440
  N      -1.880375     -4.255126      6.176668
  C      -2.932110     -5.252760      6.510915
  C      -2.509031     -6.338820      7.507643
  C      -3.728603     -7.087877      8.007463
  F      -3.328508     -8.199159      8.784699
  H      -5.495513      0.814315      0.464401
  H      -5.624450      0.711693      2.245750
  H      -6.142985     -0.651999      1.241262
  H      -3.250907      0.348988      1.580707
  H      -3.729969     -0.891990      0.408732
  H      -4.602907     -2.151510      2.348844
  H      -2.026138     -1.911600      1.631300
  H      -2.067333     -1.820406      4.678838
  H      -1.984370     -0.332180      3.727765
  H       0.078675     -1.134874      2.566854
  H       0.281922     -0.995819      4.346784
  H      -7.569715     -0.121049      3.308113
  H      -7.303368     -0.535076      5.016155
  H      -8.935137     -0.106444      4.463436
  H      -9.011925     -2.179794      3.044800
  H      -8.776946     -2.556800      4.760628
  H      -6.320546     -2.598060      4.163744
  H      -7.780685     -4.323611      2.324126
  H      -8.858242     -4.741407      4.457698
  H      -7.811285     -6.099942      4.026162
  H      -5.984679     -4.809453      5.469254
  H      -7.417369     -4.141372      6.316107
  H      -0.507697     -2.586106      7.831059
  H       0.806817     -3.720208      8.260225
  H      -0.862230     -4.038636      8.785234
  H       0.149933     -3.999823      5.874581
  H      -0.199355     -5.467304      6.789915
  H      -1.869260     -4.234359      5.151352
  H      -3.764954     -4.704223      6.987168
  H      -1.799961     -7.052275      7.064096
  H      -2.001658     -5.867795      8.361131
  H      -4.356343     -6.450559      8.649048
  H      -4.346189     -7.470493      7.180413
  N      -4.378434     -3.087451      5.027740
  N      -4.438451     -2.228148      5.923821
  H      -4.993798     -1.399740      5.646316
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.148004569052
  N      -2.711858     -3.505660      2.765371
  C      -2.071600     -4.268550      1.680274
  C      -2.127944     -5.760606      1.977886
  N      -3.463612     -6.131787      2.508540
  C      -4.500881     -6.209158      1.449871
  C      -5.876376     -5.897052      2.030131
  N      -5.816272     -4.714884      2.905095
  Mo     -4.078551     -4.428187      3.883286
  N      -3.475266     -5.770069      5.258116
  C      -2.819241     -6.979275      4.730331
  C      -3.426050     -7.334965      3.378264
  H      -2.961474     -7.845852      5.399407
  H      -1.723982     -6.837536      4.636780
  H      -4.468102     -7.652054      3.527728
  H      -2.878880     -8.162706      2.892625
  H      -6.564291     -5.710014      1.183894
  H      -6.280120     -6.782157      2.561896
  H      -4.248368     -5.454812      0.692133
  H      -4.490147     -7.201106      0.963569
  H      -1.008632     -3.983593      1.591457
  H      -2.544831     -4.037686      0.704499
  H      -1.391478     -5.995374      2.758668
  H      -1.877964     -6.358560      1.083212
  C      -5.376778      0.187358      1.321939
  C      -3.973896     -0.400271      1.394677
  N      -3.891309     -1.401116      2.453899
  C      -2.573892     -2.052820      2.568648
  C      -1.754676     -1.405019      3.697732
  C      -0.257865     -1.540028      3.549926
  F       0.155054     -2.899520      3.608947
  C      -8.048136     -0.640219      4.135810
  C      -8.315264     -2.113758      3.856428
  N      -7.078341     -2.779904      3.467024
  C      -7.154756     -4.218467      3.233643
  C      -7.816146     -5.056348      4.369076
  C      -7.090703     -4.948491      5.693810
  F      -7.230422     -6.143292      6.446529
  C      -0.198102     -3.705020      7.999361
  C      -0.454976     -4.446790      6.687475
  N      -1.825461     -4.261676      6.194147
  C      -2.899295     -5.239899      6.516249
  C      -2.505259     -6.335333      7.514339
  C      -3.742617     -7.065911      7.997382
  F      -3.368784     -8.180218      8.783899
  H      -5.467787      0.882920      0.475736
  H      -5.630852      0.720529      2.249418
  H      -6.121252     -0.612648      1.189567
  H      -3.243277      0.397524      1.613508
  H      -3.690489     -0.815936      0.401453
  H      -4.600103     -2.125116      2.301251
  H      -2.017191     -1.899619      1.616787
  H      -2.088361     -1.809474      4.664098
  H      -1.976484     -0.323992      3.711761
  H       0.090299     -1.156650      2.576392
  H       0.274056     -1.016469      4.358489
  H      -7.608784     -0.143705      3.259156
  H      -7.342132     -0.528878      4.974371
  H      -8.976069     -0.120282      4.411946
  H      -9.037457     -2.215880      3.027510
  H      -8.798884     -2.565526      4.748780
  H      -6.343899     -2.597842      4.154625
  H      -7.796161     -4.358016      2.339982
  H      -8.871439     -4.761333      4.469875
  H      -7.809259     -6.112356      4.056734
  H      -6.009022     -4.803083      5.529425
  H      -7.462260     -4.136181      6.336384
  H      -0.433444     -2.637479      7.882164
  H       0.854454     -3.803625      8.306307
  H      -0.824480     -4.093991      8.815717
  H       0.211172     -4.037754      5.913326
  H      -0.172829     -5.510982      6.805350
  H      -1.806520     -4.227247      5.170852
  H      -3.725901     -4.677935      6.986878
  H      -1.801419     -7.059155      7.079262
  H      -2.001799     -5.874576      8.375672
  H      -4.370731     -6.417621      8.627613
  H      -4.353656     -7.442952      7.162848
  N      -4.390612     -3.071486      5.021147
  N      -4.474171     -2.206200      5.912223
  H      -5.031993     -1.385742      5.616358
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.150794210388
  N      -2.726929     -3.500488      2.736049
  C      -2.096292     -4.264785      1.650293
  C      -2.135901     -5.753375      1.960635
  N      -3.461695     -6.130427      2.503824
  C      -4.506733     -6.226388      1.458412
  C      -5.876496     -5.929114      2.053608
  N      -5.819810     -4.739940      2.913855
  Mo     -4.077892     -4.420874      3.870448
  N      -3.442906     -5.743169      5.245878
  C      -2.792276     -6.953455      4.723709
  C      -3.409128     -7.322346      3.382646
  H      -2.930994     -7.814572      5.400269
  H      -1.697794     -6.811778      4.622187
  H      -4.447584     -7.645852      3.543309
  H      -2.859584     -8.150503      2.900266
  H      -6.579611     -5.759510      1.216576
  H      -6.258913     -6.814133      2.600796
  H      -4.273160     -5.472996      0.693493
  H      -4.488652     -7.221129      0.977897
  H      -1.037016     -3.971770      1.546620
  H      -2.584085     -4.045368      0.679180
  H      -1.391831     -5.974386      2.738351
  H      -1.888307     -6.357286      1.069336
  C      -5.359830      0.237408      1.346784
  C      -3.957475     -0.351410      1.421942
  N      -3.890316     -1.389998      2.444869
  C      -2.577637     -2.049570      2.553442
  C      -1.755927     -1.419294      3.689811
  C      -0.260218     -1.576341      3.551174
  F       0.132817     -2.942379      3.606273
  C      -8.075460     -0.665384      4.111829
  C      -8.328599     -2.144313      3.848968
  N      -7.087083     -2.803062      3.459533
  C      -7.157144     -4.243901      3.240455
  C      -7.813427     -5.074167      4.382817
  C      -7.105543     -4.949267      5.715693
  F      -7.256865     -6.139318      6.474924
  C      -0.159774     -3.746928      8.021886
  C      -0.416267     -4.471989      6.700630
  N      -1.778721     -4.262738      6.194925
  C      -2.876906     -5.215603      6.505290
  C      -2.521905     -6.310036      7.518488
  C      -3.780686     -7.017968      7.979240
  F      -3.440690     -8.124491      8.792363
  H      -5.434686      0.970669      0.531054
  H      -5.632269      0.729183      2.291840
  H      -6.100698     -0.556242      1.163060
  H      -3.233237      0.439964      1.682135
  H      -3.655038     -0.728930      0.418824
  H      -4.601423     -2.105232      2.263865
  H      -2.016985     -1.890847      1.604534
  H      -2.100897     -1.823548      4.652255
  H      -1.961568     -0.334905      3.707663
  H       0.100344     -1.193270      2.581806
  H       0.273906     -1.064402      4.365895
  H      -7.646304     -0.173888      3.227313
  H      -7.366318     -0.537733      4.945655
  H      -9.007670     -0.151856      4.386675
  H      -9.054761     -2.262358      3.025503
  H      -8.802252     -2.592214      4.748829
  H      -6.352194     -2.610101      4.144678
  H      -7.801508     -4.395855      2.350997
  H      -8.873199     -4.791128      4.473633
  H      -7.793355     -6.133538      4.081538
  H      -6.021872     -4.800092      5.573766
  H      -7.493268     -4.132701      6.343252
  H      -0.374337     -2.674025      7.912232
  H       0.888132     -3.867324      8.337816
  H      -0.800525     -4.131774      8.829235
  H       0.263272     -4.065579      5.936489
  H      -0.152390     -5.541936      6.809442
  H      -1.748550     -4.219328      5.173116
  H      -3.698862     -4.632864      6.957336
  H      -1.819387     -7.048316      7.105701
  H      -2.031173     -5.850272      8.387860
  H      -4.417037     -6.352102      8.582610
  H      -4.374513     -7.400538      7.134703
  N      -4.406298     -3.060228      4.994891
  N      -4.500542     -2.180891      5.870616
  H      -5.057575     -1.368556      5.551152
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.153121901619
  N      -2.742742     -3.497101      2.706501
  C      -2.119658     -4.261841      1.621404
  C      -2.143546     -5.746480      1.944544
  N      -3.460088     -6.129656      2.500627
  C      -4.512536     -6.244397      1.467547
  C      -5.877357     -5.960196      2.076913
  N      -5.823665     -4.764591      2.922948
  Mo     -4.076909     -4.415550      3.855549
  N      -3.412141     -5.716770      5.232442
  C      -2.766823     -6.929186      4.720098
  C      -3.392319     -7.311687      3.389165
  H      -2.902500     -7.783856      5.405920
  H      -1.672555     -6.789386      4.611787
  H      -4.426451     -7.642195      3.561897
  H      -2.840604     -8.140586      2.909574
  H      -6.594858     -5.807370      1.248807
  H      -6.240283     -6.845022      2.637819
  H      -4.297996     -5.492585      0.695373
  H      -4.486562     -7.241856      0.992454
  H      -1.063916     -3.961322      1.502991
  H      -2.620487     -4.054009      0.654120
  H      -1.391771     -5.953592      2.718501
  H      -1.897634     -6.356370      1.056585
  C      -5.335039      0.290389      1.362605
  C      -3.934453     -0.300211      1.453065
  N      -3.892153     -1.381646      2.431728
  C      -2.584424     -2.048400      2.539048
  C      -1.766947     -1.434242      3.687313
  C      -0.272112     -1.609752      3.565232
  F       0.103039     -2.981051      3.619697
  C      -8.109675     -0.690666      4.090522
  C      -8.346117     -2.174483      3.840974
  N      -7.098146     -2.824822      3.455072
  C      -7.159864     -4.267751      3.248049
  C      -7.811236     -5.091563      4.396856
  C      -7.118269     -4.950779      5.736097
  F      -7.280501     -6.135892      6.501137
  C      -0.112132     -3.791014      8.031219
  C      -0.375692     -4.504964      6.705590
  N      -1.729745     -4.267568      6.190852
  C      -2.855339     -5.189077      6.493082
  C      -2.538630     -6.278733      7.523837
  C      -3.815917     -6.965176      7.965505
  F      -3.506144     -8.058935      8.807502
  H      -5.384239      1.066274      0.585384
  H      -5.639231      0.731468      2.322723
  H      -6.067680     -0.492102      1.110984
  H      -3.220789      0.480715      1.768165
  H      -3.601704     -0.632477      0.443498
  H      -4.602986     -2.085616      2.211415
  H      -2.016227     -1.881786      1.595162
  H      -2.127404     -1.838822      4.644092
  H      -1.958045     -0.347262      3.708092
  H       0.105324     -1.227569      2.602021
  H       0.258465     -1.108223      4.388551
  H      -7.686888     -0.202527      3.201349
  H      -7.401945     -0.547402      4.922841
  H      -9.047498     -0.184985      4.360535
  H      -9.072218     -2.307616      3.019901
  H      -8.813454     -2.619622      4.745396
  H      -6.365892     -2.623270      4.139949
  H      -7.806833     -4.430800      2.362150
  H      -8.874798     -4.820027      4.478884
  H      -7.778998     -6.153749      4.106591
  H      -6.033267     -4.798717      5.612395
  H      -7.519697     -4.130082      6.349512
  H      -0.301460     -2.713101      7.924218
  H       0.930915     -3.935794      8.352886
  H      -0.765403     -4.164222      8.833580
  H       0.315745     -4.108196      5.947162
  H      -0.134270     -5.581032      6.809465
  H      -1.690315     -4.217105      5.170508
  H      -3.669887     -4.582375      6.926414
  H      -1.837864     -7.031833      7.135004
  H      -2.060215     -5.816066      8.398366
  H      -4.461000     -6.282264      8.539753
  H      -4.391623     -7.358837      7.113747
  N      -4.416209     -3.050091      4.966904
  N      -4.530739     -2.162528      5.831827
  H      -5.085058     -1.357562      5.488963
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.154984301364
  N      -2.759895     -3.494128      2.678445
  C      -2.143017     -4.259869      1.593235
  C      -2.150569     -5.741608      1.929708
  N      -3.458886     -6.131161      2.499653
  C      -4.518659     -6.264578      1.477390
  C      -5.879058     -5.992725      2.099899
  N      -5.828076     -4.790641      2.933550
  Mo     -4.076236     -4.412451      3.841317
  N      -3.383432     -5.691129      5.220057
  C      -2.740871     -6.906763      4.719392
  C      -3.374430     -7.304515      3.397383
  H      -2.872147     -7.754232      5.415247
  H      -1.646693     -6.768621      4.604690
  H      -4.403702     -7.642948      3.582493
  H      -2.820405     -8.133295      2.919699
  H      -6.609573     -5.856396      1.280147
  H      -6.223958     -6.877710      2.672221
  H      -4.322238     -5.514339      0.698800
  H      -4.484705     -7.264108      1.006750
  H      -1.091152     -3.951754      1.458967
  H      -2.656426     -4.064808      0.629493
  H      -1.390540     -5.934398      2.699275
  H      -1.905958     -6.357519      1.045314
  C      -5.310554      0.349946      1.393484
  C      -3.913979     -0.248432      1.492090
  N      -3.894944     -1.371736      2.422694
  C      -2.592070     -2.047038      2.525186
  C      -1.774238     -1.446281      3.680635
  C      -0.281147     -1.639739      3.567610
  F       0.076996     -3.015751      3.621412
  C      -8.140184     -0.716468      4.059558
  C      -8.364066     -2.204884      3.827577
  N      -7.110491     -2.849927      3.450317
  C      -7.164064     -4.294859      3.256385
  C      -7.810462     -5.113591      4.411673
  C      -7.130093     -4.954650      5.755937
  F      -7.301214     -6.133036      6.529311
  C      -0.068196     -3.834868      8.040596
  C      -0.340536     -4.539310      6.711889
  N      -1.684984     -4.271489      6.188501
  C      -2.837102     -5.160556      6.480884
  C      -2.557763     -6.243851      7.529285
  C      -3.850445     -6.914279      7.949704
  F      -3.568441     -7.992037      8.821344
  H      -5.335669      1.166144      0.657650
  H      -5.640222      0.741714      2.366423
  H      -6.037926     -0.414282      1.079007
  H      -3.207889      0.516651      1.858930
  H      -3.556434     -0.536194      0.477284
  H      -4.605905     -2.061933      2.163558
  H      -2.019223     -1.874017      1.584353
  H      -2.145673     -1.848774      4.633765
  H      -1.950662     -0.356832      3.703140
  H       0.107991     -1.260274      2.608071
  H       0.249728     -1.147009      4.395982
  H      -7.719843     -0.235780      3.165073
  H      -7.435656     -0.557177      4.891527
  H      -9.082707     -0.215163      4.320936
  H      -9.087945     -2.353818      3.007380
  H      -8.828777     -2.642980      4.736597
  H      -6.382355     -2.639881      4.136567
  H      -7.812503     -4.468556      2.373199
  H      -8.877762     -4.854640      4.485675
  H      -7.765289     -6.178442      4.133051
  H      -6.044093     -4.800243      5.647385
  H      -7.544033     -4.128877      6.354122
  H      -0.230359     -2.752476      7.934361
  H       0.969215     -4.005200      8.367843
  H      -0.734226     -4.193533      8.838721
  H       0.362933     -4.154687      5.958469
  H      -0.122934     -5.620949      6.812622
  H      -1.635186     -4.213955      5.169585
  H      -3.644128     -4.530596      6.893865
  H      -1.856103     -7.008194      7.164704
  H      -2.094481     -5.776281      8.409246
  H      -4.507839     -6.217469      8.492378
  H      -4.404294     -7.323090      7.090767
  N      -4.429074     -3.039671      4.940536
  N      -4.551333     -2.140332      5.793839
  H      -5.097022     -1.337818      5.431129
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.156497122576
  N      -2.773927     -3.488909      2.653529
  C      -2.161967     -4.255477      1.567358
  C      -2.153688     -5.734322      1.916113
  N      -3.454683     -6.129826      2.499151
  C      -4.521015     -6.279577      1.485706
  C      -5.878753     -6.019746      2.120028
  N      -5.831570     -4.811860      2.944907
  Mo     -4.074693     -4.408296      3.829178
  N      -3.355757     -5.666666      5.209236
  C      -2.714298     -6.886045      4.718702
  C      -3.353808     -7.297200      3.403587
  H      -2.841331     -7.726748      5.423398
  H      -1.620383     -6.749382      4.598648
  H      -4.378298     -7.643822      3.599198
  H      -2.797046     -8.124092      2.925936
  H      -6.619870     -5.898095      1.307511
  H      -6.207662     -6.905510      2.700733
  H      -4.340177     -5.529509      0.703180
  H      -4.478811     -7.279891      1.017459
  H      -1.114351     -3.940321      1.417331
  H      -2.687224     -4.072861      0.607424
  H      -1.386154     -5.913606      2.681434
  H      -1.910121     -6.355586      1.035188
  C      -5.294584      0.394168      1.426200
  C      -3.899570     -0.206752      1.525992
  N      -3.894746     -1.362562      2.415243
  C      -2.595279     -2.043516      2.509692
  C      -1.773035     -1.450411      3.666417
  C      -0.281531     -1.658499      3.557206
  F       0.064882     -3.037440      3.615302
  C      -8.175879     -0.740992      4.033660
  C      -8.384234     -2.233545      3.814960
  N      -7.123172     -2.870543      3.448948
  C      -7.168336     -4.316704      3.264416
  C      -7.811523     -5.130952      4.424459
  C      -7.143612     -4.954285      5.773625
  F      -7.325682     -6.124579      6.556555
  C      -0.021500     -3.884456      8.053403
  C      -0.305506     -4.581973      6.723547
  N      -1.638783     -4.279940      6.191569
  C      -2.819021     -5.133940      6.473452
  C      -2.582125     -6.211118      7.539154
  C      -3.891406     -6.864394      7.933013
  F      -3.643359     -7.924265      8.836124
  H      -5.306248      1.241554      0.726235
  H      -5.642324      0.744013      2.408502
  H      -6.015455     -0.355404      1.064912
  H      -3.200844      0.545456      1.931515
  H      -3.524641     -0.458451      0.507812
  H      -4.604600     -2.041190      2.125074
  H      -2.022210     -1.868197      1.568615
  H      -2.151124     -1.846977      4.619236
  H      -1.936506     -0.358920      3.686621
  H       0.114039     -1.285134      2.597994
  H       0.251544     -1.168959      4.386025
  H      -7.756021     -0.265137      3.136518
  H      -7.477279     -0.566789      4.867509
  H      -9.124577     -0.246261      4.285008
  H      -9.102874     -2.397521      2.993094
  H      -8.848615     -2.667486      4.726131
  H      -6.401854     -2.653270      4.139889
  H      -7.816833     -4.498404      2.382696
  H      -8.882210     -4.883842      4.490210
  H      -7.753698     -6.197933      4.156637
  H      -6.056746     -4.799933      5.678924
  H      -7.567847     -4.122086      6.355590
  H      -0.152849     -2.798136      7.944965
  H       1.009055     -4.082853      8.386445
  H      -0.701026     -4.223634      8.848370
  H       0.411019     -4.214026      5.973970
  H      -0.114781     -5.668691      6.824248
  H      -1.579821     -4.214158      5.173842
  H      -3.616638     -4.479682      6.865542
  H      -1.879718     -6.985962      7.199407
  H      -2.136508     -5.739711      8.426075
  H      -4.561931     -6.153113      8.439642
  H      -4.420045     -7.289174      7.066146
  N      -4.436714     -3.031015      4.917809
  N      -4.577177     -2.127763      5.764701
  H      -5.108637     -1.324311      5.383156
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.157792557721
  N      -2.788577     -3.479902      2.631265
  C      -2.180086     -4.248686      1.543923
  C      -2.156141     -5.725506      1.903630
  N      -3.450160     -6.127151      2.500175
  C      -4.523279     -6.292495      1.495282
  C      -5.877848     -6.045023      2.141130
  N      -5.835048     -4.832109      2.959488
  Mo     -4.073192     -4.403093      3.820315
  N      -3.327917     -5.641976      5.200094
  C      -2.685538     -6.864495      4.718077
  C      -3.331314     -7.289288      3.409553
  H      -2.806836     -7.698653      5.431431
  H      -1.592369     -6.727264      4.592239
  H      -4.350807     -7.644696      3.615195
  H      -2.771176     -8.112996      2.930596
  H      -6.628642     -5.937047      1.335614
  H      -6.191022     -6.931915      2.728880
  H      -4.356959     -5.541976      0.710008
  H      -4.473251     -7.293172      1.028630
  H      -1.136992     -3.926353      1.379004
  H      -2.716633     -4.078757      0.587810
  H      -1.381190     -5.891786      2.664431
  H      -1.913954     -6.351737      1.025801
  C      -5.285654      0.435255      1.459759
  C      -3.890344     -0.165779      1.554196
  N      -3.893406     -1.346486      2.409567
  C      -2.597883     -2.035612      2.494268
  C      -1.767680     -1.453473      3.650718
  C      -0.279443     -1.685226      3.544733
  F       0.046216     -3.069146      3.608473
  C      -8.209220     -0.764280      4.001948
  C      -8.405063     -2.260977      3.800102
  N      -7.136714     -2.892592      3.450494
  C      -7.173687     -4.340255      3.275570
  C      -7.812860     -5.151155      4.440554
  C      -7.156053     -4.954373      5.793355
  F      -7.347841     -6.114163      6.589395
  C       0.020420     -3.936189      8.071363
  C      -0.274271     -4.623014      6.738164
  N      -1.595277     -4.285451      6.198378
  C      -2.799897     -5.107304      6.466084
  C      -2.604985     -6.179994      7.544873
  C      -3.930807     -6.817079      7.906862
  F      -3.720905     -7.859267      8.839751
  H      -5.292044      1.306556      0.789661
  H      -5.644038      0.750302      2.449977
  H      -6.001119     -0.303031      1.065629
  H      -3.196574      0.575836      1.986484
  H      -3.505698     -0.389318      0.533004
  H      -4.602804     -2.014249      2.094890
  H      -2.025914     -1.861022      1.551880
  H      -2.153952     -1.841577      4.603768
  H      -1.912296     -0.359286      3.668236
  H       0.123652     -1.321406      2.585019
  H       0.259367     -1.201151      4.373072
  H      -7.786613     -0.296570      3.101657
  H      -7.517847     -0.574719      4.838418
  H      -9.163412     -0.273495      4.240141
  H      -9.116375     -2.440821      2.975204
  H      -8.872607     -2.687449      4.713188
  H      -6.424504     -2.667456      4.148344
  H      -7.821314     -4.529864      2.394737
  H      -8.886870     -4.916839      4.499135
  H      -7.741319     -6.220031      4.183708
  H      -6.068394     -4.800729      5.709773
  H      -7.589001     -4.114366      6.357515
  H      -0.080101     -2.846497      7.963914
  H       1.043015     -4.163616      8.410468
  H      -0.673122     -4.258029      8.861391
  H       0.456094     -4.271084      5.993888
  H      -0.111146     -5.714280      6.837104
  H      -1.526936     -4.208485      5.182631
  H      -3.588194     -4.431113      6.837588
  H      -1.901169     -6.962959      7.227456
  H      -2.178924     -5.706730      8.440539
  H      -4.614320     -6.092207      8.375625
  H      -4.432057     -7.256439      7.031205
  N      -4.447162     -3.020854      4.900289
  N      -4.593377     -2.109982      5.739167
  H      -5.104922     -1.301550      5.341056
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.158926475540
  N      -2.804259     -3.468108      2.609359
  C      -2.197740     -4.238004      1.520695
  C      -2.157134     -5.712276      1.889782
  N      -3.443276     -6.121402      2.499447
  C      -4.522939     -6.302247      1.503002
  C      -5.875378     -6.068602      2.160166
  N      -5.839559     -4.851466      2.974253
  Mo     -4.073331     -4.397003      3.812102
  N      -3.300233     -5.618106      5.190848
  C      -2.654456     -6.841997      4.714778
  C      -3.304905     -7.279496      3.412252
  H      -2.768550     -7.670492      5.435672
  H      -1.562697     -6.701161      4.582983
  H      -4.318952     -7.645108      3.626653
  H      -2.739747     -8.098113      2.930877
  H      -6.634627     -5.973547      1.361111
  H      -6.172570     -6.957077      2.753803
  H      -4.370756     -5.550379      0.716196
  H      -4.464078     -7.302793      1.037348
  H      -1.159496     -3.907956      1.342769
  H      -2.744956     -4.079952      0.568626
  H      -1.375226     -5.865522      2.646161
  H      -1.915992     -6.342575      1.014698
  C      -5.276412      0.474780      1.483332
  C      -3.880535     -0.125510      1.576258
  N      -3.891547     -1.326096      2.403717
  C      -2.601084     -2.024914      2.478501
  C      -1.762252     -1.458466      3.636043
  C      -0.278514     -1.719668      3.534627
  F       0.020425     -3.109534      3.602535
  C      -8.242789     -0.789634      3.977103
  C      -8.427238     -2.289565      3.787965
  N      -7.151211     -2.915514      3.456633
  C      -7.180737     -4.364055      3.287683
  C      -7.815971     -5.171800      4.456745
  C      -7.169440     -4.954428      5.811983
  F      -7.371426     -6.101811      6.623069
  C       0.063819     -3.990881      8.087827
  C      -0.243226     -4.666296      6.751399
  N      -1.551078     -4.291449      6.205626
  C      -2.779129     -5.081295      6.460933
  C      -2.627923     -6.147014      7.553948
  C      -3.971499     -6.762489      7.884859
  F      -3.804625     -7.783661      8.849259
  H      -5.278398      1.365533      0.839362
  H      -5.646562      0.759431      2.478453
  H      -5.985149     -0.253962      1.060292
  H      -3.191946      0.607059      2.031011
  H      -3.486383     -0.326044      0.553917
  H      -4.600441     -1.983263      2.066718
  H      -2.030584     -1.851659      1.534879
  H      -2.158948     -1.838631      4.588284
  H      -1.884065     -0.361488      3.653084
  H       0.134231     -1.365829      2.575343
  H       0.267022     -1.244459      4.363617
  H      -7.814370     -0.328375      3.076210
  H      -7.560369     -0.587811      4.817982
  H      -9.202248     -0.302444      4.201184
  H      -9.128921     -2.482701      2.957912
  H      -8.900629     -2.710620      4.700614
  H      -6.450369     -2.684257      4.163837
  H      -7.827136     -4.559615      2.407358
  H      -8.892896     -4.949446      4.508872
  H      -7.730944     -6.242167      4.210398
  H      -6.081389     -4.802919      5.736405
  H      -7.608215     -4.105312      6.357749
  H      -0.004463     -2.898556      7.982031
  H       1.077391     -4.248689      8.432290
  H      -0.643358     -4.294481      8.872981
  H       0.501032     -4.333313      6.011884
  H      -0.110314     -5.761588      6.849260
  H      -1.476270     -4.201757      5.191563
  H      -3.556813     -4.383062      6.812106
  H      -1.925495     -6.940403      7.260536
  H      -2.220534     -5.670825      8.456853
  H      -4.663541     -6.020373      8.312410
  H      -4.447185     -7.217668      7.003288
  N      -4.454422     -3.012944      4.885427
  N      -4.620002     -2.102803      5.721268
  H      -5.110348     -1.289019      5.307937
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.159906744963
  N      -2.818844     -3.455226      2.588621
  C      -2.215265     -4.228028      1.498973
  C      -2.158554     -5.699981      1.877237
  N      -3.436676     -6.116115      2.500453
  C      -4.522863     -6.311891      1.513118
  C      -5.871543     -6.090747      2.181220
  N      -5.841925     -4.869906      2.990829
  Mo     -4.071874     -4.389563      3.806192
  N      -3.273298     -5.593857      5.183077
  C      -2.623445     -6.818258      4.712678
  C      -3.279032     -7.269146      3.416701
  H      -2.729920     -7.640945      5.441421
  H      -1.533346     -6.672218      4.574589
  H      -4.287618     -7.644522      3.639825
  H      -2.708706     -8.082974      2.933450
  H      -6.638872     -6.007731      1.388599
  H      -6.153336     -6.980145      2.781031
  H      -4.384010     -5.559506      0.724369
  H      -4.456822     -7.312808      1.049225
  H      -1.181821     -3.890720      1.308548
  H      -2.773296     -4.082082      0.551234
  H      -1.369515     -5.840359      2.628695
  H      -1.919299     -6.334499      1.004690
  C      -5.272293      0.512348      1.512281
  C      -3.875717     -0.087923      1.598924
  N      -3.890286     -1.304536      2.403351
  C      -2.604432     -2.012737      2.462687
  C      -1.751364     -1.461638      3.617105
  C      -0.272559     -1.750277      3.511622
  F       0.002808     -3.145070      3.580820
  C      -8.275935     -0.815228      3.947015
  C      -8.450180     -2.318307      3.771886
  N      -7.165988     -2.939173      3.463283
  C      -7.186273     -4.388756      3.300889
  C      -7.817356     -5.193268      4.474191
  C      -7.180673     -4.951471      5.830146
  F      -7.393078     -6.082503      6.660877
  C       0.096978     -4.051321      8.112797
  C      -0.219333     -4.709191      6.769425
  N      -1.511821     -4.294931      6.217062
  C      -2.759638     -5.055980      6.454988
  C      -2.649145     -6.116468      7.558280
  C      -4.008040     -6.713468      7.857963
  F      -3.880678     -7.714957      8.848839
  H      -5.272640      1.419021      0.891026
  H      -5.649127      0.771231      2.512106
  H      -5.976957     -0.207030      1.067009
  H      -3.189496      0.636467      2.069637
  H      -3.477843     -0.269156      0.574457
  H      -4.599759     -1.952222      2.049799
  H      -2.040199     -1.840271      1.515244
  H      -2.152567     -1.834836      4.570323
  H      -1.851414     -0.362378      3.635554
  H       0.143422     -1.404975      2.550672
  H       0.283638     -1.283648      4.338328
  H      -7.838605     -0.361813      3.046215
  H      -7.604324     -0.601046      4.793501
  H      -9.240458     -0.330495      4.154170
  H      -9.139875     -2.525203      2.935187
  H      -8.932392     -2.732673      4.683061
  H      -6.479042     -2.700505      4.181533
  H      -7.830675     -4.591531      2.420800
  H      -8.897135     -4.983317      4.519910
  H      -7.717974     -6.265129      4.239772
  H      -6.091751     -4.803563      5.760555
  H      -7.623237     -4.091003      6.354683
  H       0.061482     -2.956804      8.013894
  H       1.099718     -4.341160      8.463519
  H      -0.625346     -4.339735      8.889843
  H       0.540429     -4.393918      6.037804
  H      -0.118075     -5.808258      6.862049
  H      -1.428026     -4.188957      5.205407
  H      -3.527830     -4.338604      6.786234
  H      -1.948009     -6.918983      7.287302
  H      -2.260434     -5.638712      8.468657
  H      -4.706819     -5.956496      8.246668
  H      -4.459281     -7.183704      6.971550
  N      -4.463426     -3.001970      4.873310
  N      -4.632163     -2.085950      5.702864
  H      -5.095211     -1.263737      5.275089
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.160767554303
  N      -2.834597     -3.443424      2.568258
  C      -2.232573     -4.217244      1.478192
  C      -2.159765     -5.686201      1.864324
  N      -3.429390     -6.110310      2.499546
  C      -4.521751     -6.320558      1.521537
  C      -5.867411     -6.112275      2.200562
  N      -5.845248     -4.888155      3.006334
  Mo     -4.072382     -4.382978      3.800391
  N      -3.247838     -5.572390      5.174842
  C      -2.592905     -6.795598      4.708211
  C      -3.252622     -7.258781      3.418706
  H      -2.690328     -7.613177      5.443933
  H      -1.504930     -6.642339      4.562941
  H      -4.255431     -7.644562      3.649770
  H      -2.676241     -8.067041      2.933424
  H      -6.642064     -6.040684      1.414063
  H      -6.133897     -7.002534      2.806115
  H      -4.396416     -5.567525      0.731171
  H      -4.448329     -7.321679      1.059227
  H      -1.203828     -3.872341      1.277467
  H      -2.800180     -4.082258      0.534577
  H      -1.364394     -5.814097      2.611315
  H      -1.921536     -6.323977      0.993929
  C      -5.262640      0.551293      1.529774
  C      -3.867934     -0.053088      1.618348
  N      -3.892224     -1.284690      2.400564
  C      -2.611085     -2.001794      2.447907
  C      -1.749274     -1.464454      3.602512
  C      -0.275081     -1.779759      3.502508
  F      -0.022094     -3.178278      3.581790
  C      -8.308787     -0.841199      3.921860
  C      -8.472075     -2.346733      3.757337
  N      -7.179609     -2.961749      3.471421
  C      -7.192365     -4.411976      3.312980
  C      -7.820463     -5.213056      4.489576
  C      -7.193596     -4.946728      5.845173
  F      -7.418845     -6.058784      6.697129
  C       0.135209     -4.112879      8.128818
  C      -0.194808     -4.755402      6.780997
  N      -1.471922     -4.301349      6.224866
  C      -2.739452     -5.032905      6.449758
  C      -2.668139     -6.083662      7.566062
  C      -4.040259     -6.661996      7.840822
  F      -3.948167     -7.638620      8.860088
  H      -5.254834      1.473291      0.931654
  H      -5.651489      0.785558      2.531100
  H      -5.962538     -0.155497      1.057661
  H      -3.184870      0.661258      2.108380
  H      -3.461627     -0.216218      0.594213
  H      -4.601677     -1.922000      2.028334
  H      -2.050726     -1.828560      1.498383
  H      -2.160023     -1.828738      4.555327
  H      -1.827991     -0.363366      3.619793
  H       0.149175     -1.447063      2.540790
  H       0.286427     -1.317424      4.327962
  H      -7.861827     -0.393776      3.022841
  H      -7.648860     -0.616258      4.774725
  H      -9.278391     -0.359796      4.112299
  H      -9.148686     -2.565566      2.913117
  H      -8.963742     -2.756709      4.665459
  H      -6.507050     -2.716928      4.201206
  H      -7.834748     -4.620038      2.432784
  H      -8.902678     -5.014263      4.528495
  H      -7.707419     -6.286194      4.267422
  H      -6.103862     -4.805048      5.779414
  H      -7.636290     -4.073110      6.347421
  H       0.133720     -3.017369      8.034924
  H       1.126888     -4.434840      8.483003
  H      -0.599537     -4.382873      8.900651
  H       0.578458     -4.461224      6.054463
  H      -0.126326     -5.857244      6.869825
  H      -1.382678     -4.178465      5.216146
  H      -3.496926     -4.296228      6.761536
  H      -1.970418     -6.897374      7.320951
  H      -2.296073     -5.600817      8.480647
  H      -4.743504     -5.889807      8.189059
  H      -4.469705     -7.152548      6.954601
  N      -4.468898     -2.994526      4.862793
  N      -4.653210     -2.080310      5.690751
  H      -5.086681     -1.249139      5.249686
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.161542226910
  N      -2.846853     -3.434278      2.548105
  C      -2.247616     -4.209665      1.457609
  C      -2.159030     -5.675976      1.851902
  N      -3.420247     -6.107661      2.499201
  C      -4.518668     -6.331500      1.530929
  C      -5.860363     -6.133188      2.220100
  N      -5.843925     -4.905303      3.020479
  Mo     -4.069147     -4.377212      3.794959
  N      -3.222714     -5.552087      5.167607
  C      -2.562217     -6.773779      4.705448
  C      -3.225669     -7.250117      3.422336
  H      -2.650159     -7.586019      5.448319
  H      -1.476423     -6.612653      4.553268
  H      -4.222808     -7.645569      3.661086
  H      -2.643382     -8.053817      2.936479
  H      -6.641982     -6.072704      1.439611
  H      -6.112863     -7.023106      2.832168
  H      -4.406058     -5.579286      0.737891
  H      -4.439926     -7.333483      1.071224
  H      -1.223602     -3.857380      1.246058
  H      -2.824912     -4.085886      0.518352
  H      -1.357134     -5.791704      2.593835
  H      -1.922128     -6.316958      0.983469
  C      -5.264018      0.584030      1.568646
  C      -3.871094     -0.025795      1.645954
  N      -3.897007     -1.270832      2.407561
  C      -2.618145     -1.993399      2.433499
  C      -1.740787     -1.466382      3.581255
  C      -0.270075     -1.795965      3.470950
  F      -0.026679     -3.195877      3.553106
  C      -8.337399     -0.865339      3.892959
  C      -8.488603     -2.373330      3.739865
  N      -7.188158     -2.981914      3.475980
  C      -7.193423     -4.432943      3.322453
  C      -7.820346     -5.230294      4.501839
  C      -7.203659     -4.938228      5.856002
  F      -7.444460     -6.028113      6.731161
  C       0.165571     -4.178676      8.151851
  C      -0.176313     -4.803362      6.798372
  N      -1.435664     -4.309026      6.236710
  C      -2.721879     -5.010774      6.444194
  C      -2.693082     -6.050029      7.573057
  C      -4.078270     -6.609316      7.821053
  F      -4.023921     -7.558298      8.868625
  H      -5.252360      1.519902      0.992622
  H      -5.654517      0.795928      2.574300
  H      -5.964983     -0.108597      1.077476
  H      -3.186150      0.678392      2.147730
  H      -3.466447     -0.171960      0.618693
  H      -4.608909     -1.899454      2.024809
  H      -2.068654     -1.816391      1.478321
  H      -2.149196     -1.826524      4.536738
  H      -1.806183     -0.364434      3.600350
  H       0.149711     -1.469575      2.505185
  H       0.301208     -1.335562      4.290690
  H      -7.882559     -0.423736      2.995041
  H      -7.688635     -0.628467      4.751114
  H      -9.312116     -0.388421      4.067683
  H      -9.152569     -2.604835      2.889086
  H      -8.988813     -2.778996      4.645241
  H      -6.529450     -2.729977      4.215970
  H      -7.833414     -4.646506      2.441888
  H      -8.904770     -5.042107      4.533297
  H      -7.694157     -6.304582      4.292806
  H      -6.112731     -4.805687      5.794178
  H      -7.643693     -4.049624      6.333740
  H       0.198449     -3.083127      8.064824
  H       1.144896     -4.532998      8.509470
  H      -0.581511     -4.430649      8.917608
  H       0.611042     -4.529844      6.078675
  H      -0.140617     -5.907110      6.881219
  H      -1.337331     -4.167382      5.231131
  H      -3.468437     -4.255005      6.734767
  H      -2.000410     -6.876602      7.358149
  H      -2.339403     -5.561013      8.491594
  H      -4.785255     -5.822471      8.125940
  H      -4.484621     -7.122263      6.936583
  N      -4.473423     -2.986971      4.851503
  N      -4.663906     -2.069209      5.674565
  H      -5.061129     -1.228098      5.218430
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.162239971055
  N      -2.858559     -3.425561      2.530458
  C      -2.260414     -4.201117      1.440145
  C      -2.157265     -5.664973      1.840775
  N      -3.410355     -6.104613      2.498449
  C      -4.514882     -6.340439      1.540284
  C      -5.852502     -6.151218      2.240115
  N      -5.841036     -4.919707      3.035087
  Mo     -4.064783     -4.371882      3.791560
  N      -3.197076     -5.533881      5.161061
  C      -2.531415     -6.753346      4.701674
  C      -3.199067     -7.241469      3.424937
  H      -2.608346     -7.560957      5.450935
  H      -1.448116     -6.584072      4.541537
  H      -4.190616     -7.646040      3.671240
  H      -2.611519     -8.040900      2.938294
  H      -6.641028     -6.101264      1.465911
  H      -6.091410     -7.040562      2.858446
  H      -4.415118     -5.589122      0.744686
  H      -4.431949     -7.343109      1.082668
  H      -1.240885     -3.841544      1.219554
  H      -2.845547     -4.087514      0.504488
  H      -1.349552     -5.770198      2.577940
  H      -1.921048     -6.307895      0.973543
  C      -5.265836      0.613183      1.594620
  C      -3.875770     -0.003108      1.665905
  N      -3.906192     -1.259211      2.409686
  C      -2.628728     -1.985318      2.420761
  C      -1.743414     -1.464549      3.565404
  C      -0.276217     -1.809258      3.456830
  F      -0.045109     -3.210162      3.553347
  C      -8.369600     -0.887453      3.864434
  C      -8.503698     -2.397980      3.722790
  N      -7.194386     -2.997500      3.480131
  C      -7.192475     -4.449320      3.331938
  C      -7.819274     -5.243098      4.513763
  C      -7.212018     -4.927921      5.866116
  F      -7.470635     -5.995009      6.763162
  C       0.201706     -4.251592      8.169240
  C      -0.155743     -4.857000      6.811021
  N      -1.396659     -4.321439      6.246561
  C      -2.701403     -4.991163      6.438590
  C      -2.714495     -6.016644      7.579391
  C      -4.112480     -6.554180      7.803508
  F      -4.096973     -7.472826      8.878854
  H      -5.247301      1.561128      1.038790
  H      -5.660400      0.805486      2.602548
  H      -5.967395     -0.064912      1.084335
  H      -3.189927      0.691544      2.179518
  H      -3.469940     -0.135265      0.637262
  H      -4.619621     -1.880136      2.016892
  H      -2.086163     -1.804117      1.462231
  H      -2.155848     -1.816838      4.522225
  H      -1.795937     -0.361867      3.581281
  H       0.145768     -1.495989      2.487700
  H       0.299521     -1.345846      4.271751
  H      -7.908601     -0.450011      2.967755
  H      -7.733530     -0.636161      4.727902
  H      -9.350996     -0.418772      4.023250
  H      -9.154573     -2.643415      2.865833
  H      -9.011121     -2.801008      4.625285
  H      -6.548463     -2.737126      4.228577
  H      -7.829989     -4.667634      2.450736
  H      -8.905567     -5.064471      4.537969
  H      -7.681221     -6.318197      4.317020
  H      -6.119651     -4.807561      5.807701
  H      -7.645742     -4.023911      6.320138
  H       0.270102     -3.157134      8.089542
  H       1.168414     -4.639163      8.526686
  H      -0.554823     -4.484520      8.931460
  H       0.643721     -4.605306      6.096345
  H      -0.154139     -5.961661      6.887028
  H      -1.290485     -4.159665      5.245380
  H      -3.434749     -4.215862      6.709736
  H      -2.030361     -6.857903      7.395218
  H      -2.376479     -5.520487      8.500087
  H      -4.819903     -5.752460      8.065606
  H      -4.499119     -7.089725      6.923542
  N      -4.474016     -2.981419      4.843977
  N      -4.674245     -2.062317      5.663475
  H      -5.031616     -1.211515      5.192318
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.162994932500
  N      -2.880776     -3.411237      2.505836
  C      -2.283536     -4.187030      1.415938
  C      -2.157111     -5.646840      1.826882
  N      -3.397663     -6.099117      2.500658
  C      -4.509615     -6.357002      1.556439
  C      -5.841821     -6.183275      2.270395
  N      -5.840324     -4.944601      3.055845
  Mo     -4.064169     -4.362977      3.785793
  N      -3.163270     -5.501315      5.154261
  C      -2.489541     -6.718839      4.700807
  C      -3.160965     -7.226509      3.433429
  H      -2.551137     -7.518830      5.460164
  H      -1.409682     -6.538227      4.530410
  H      -4.143944     -7.644881      3.690389
  H      -2.565001     -8.019845      2.946800
  H      -6.639857     -6.151871      1.504620
  H      -6.059560     -7.071663      2.898624
  H      -4.429354     -5.607696      0.756319
  H      -4.417562     -7.361215      1.103342
  H      -1.271360     -3.816813      1.182350
  H      -2.879420     -4.089113      0.485913
  H      -1.340887     -5.734541      2.556908
  H      -1.920861     -6.293558      0.962528
  C      -5.267958      0.650270      1.637670
  C      -3.878553      0.032707      1.703049
  N      -3.917903     -1.240236      2.416089
  C      -2.643707     -1.971727      2.409515
  C      -1.752182     -1.472395      3.559247
  C      -0.288263     -1.837705      3.461023
  F      -0.075032     -3.241713      3.559573
  C      -8.411007     -0.918313      3.811001
  C      -8.528363     -2.432947      3.688945
  N      -7.208715     -3.024194      3.479013
  C      -7.196028     -4.478773      3.342678
  C      -7.824540     -5.263891      4.530140
  C      -7.235044     -4.910513      5.881968
  F      -7.520227     -5.942557      6.815716
  C       0.272485     -4.349806      8.171756
  C      -0.122019     -4.934593      6.817005
  N      -1.338769     -4.335480      6.263279
  C      -2.670993     -4.957044      6.433452
  C      -2.741198     -5.967319      7.585859
  C      -4.155499     -6.474028      7.776459
  F      -4.195909     -7.358064      8.881491
  H      -5.240019      1.615389      1.115415
  H      -5.675551      0.808405      2.647099
  H      -5.965682     -0.007451      1.095800
  H      -3.195184      0.713571      2.238642
  H      -3.464714     -0.073755      0.673961
  H      -4.632195     -1.847868      2.004672
  H      -2.105890     -1.779874      1.450116
  H      -2.175087     -1.824483      4.513180
  H      -1.785971     -0.369561      3.579280
  H       0.143981     -1.526706      2.494062
  H       0.289053     -1.385086      4.281558
  H      -7.937734     -0.490538      2.915105
  H      -7.792449     -0.648264      4.682855
  H      -9.399726     -0.455416      3.945182
  H      -9.160612     -2.697641      2.822753
  H      -9.048523     -2.828305      4.588252
  H      -6.581186     -2.750727      4.240300
  H      -7.828150     -4.707191      2.459462
  H      -8.913754     -5.098767      4.540975
  H      -7.668549     -6.341028      4.354913
  H      -6.139796     -4.806521      5.832427
  H      -7.664218     -3.982942      6.296976
  H       0.395085     -3.256310      8.096325
  H       1.221178     -4.788723      8.520000
  H      -0.490732     -4.546387      8.934896
  H       0.686701     -4.720356      6.102670
  H      -0.171899     -6.041326      6.885758
  H      -1.222572     -4.144797      5.269398
  H      -3.382381     -4.153677      6.680564
  H      -2.071694     -6.828151      7.438124
  H      -2.421781     -5.464454      8.508857
  H      -4.856833     -5.652954      7.984680
  H      -4.519058     -7.033357      6.903316
  N      -4.482669     -2.970669      4.829300
  N      -4.699830     -2.041684      5.635412
  H      -4.981000     -1.174223      5.125078
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.163327826752
  N      -2.908100     -3.405926      2.478865
  C      -2.310401     -4.181556      1.390168
  C      -2.158250     -5.636465      1.813293
  N      -3.385477     -6.102288      2.501718
  C      -4.503399     -6.385954      1.570980
  C      -5.831820     -6.225656      2.294878
  N      -5.841803     -4.977906      3.067778
  Mo     -4.069951     -4.362230      3.776437
  N      -3.136643     -5.474402      5.147428
  C      -2.449652     -6.687320      4.701121
  C      -3.122462     -7.217721      3.443330
  H      -2.492948     -7.479832      5.470285
  H      -1.374355     -6.491403      4.520796
  H      -4.096319     -7.651442      3.710506
  H      -2.516295     -8.004810      2.959442
  H      -6.636243     -6.214418      1.535565
  H      -6.030355     -7.110724      2.934035
  H      -4.442008     -5.641701      0.764054
  H      -4.401600     -7.393032      1.125774
  H      -1.305358     -3.799232      1.144301
  H      -2.916230     -4.100896      0.464738
  H      -1.334329     -5.704773      2.537223
  H      -1.920069     -6.287461      0.952730
  C      -5.269505      0.716647      1.711454
  C      -3.890317      0.069854      1.748264
  N      -3.930452     -1.220287      2.432187
  C      -2.662005     -1.966874      2.396980
  C      -1.748759     -1.491789      3.543399
  C      -0.291884     -1.873071      3.428103
  F      -0.093639     -3.280016      3.503858
  C      -8.400064     -0.961263      3.780797
  C      -8.524751     -2.466291      3.663644
  N      -7.207852     -3.057091      3.472774
  C      -7.199620     -4.510386      3.343956
  C      -7.836129     -5.284737      4.535416
  C      -7.259760     -4.905727      5.881753
  F      -7.567952     -5.907323      6.835116
  C       0.297692     -4.417346      8.180678
  C      -0.112350     -4.987622      6.825822
  N      -1.303572     -4.342824      6.279199
  C      -2.651803     -4.922634      6.428171
  C      -2.768575     -5.905732      7.595266
  C      -4.190921     -6.394131      7.752015
  F      -4.275224     -7.233992      8.884466
  H      -5.239958      1.701763      1.222443
  H      -5.659878      0.847700      2.723790
  H      -5.977128      0.091284      1.154831
  H      -3.193490      0.726011      2.288990
  H      -3.496364     -0.019206      0.716778
  H      -4.655207     -1.810695      2.013198
  H      -2.135214     -1.765783      1.433319
  H      -2.164050     -1.849721      4.494379
  H      -1.766521     -0.389150      3.579862
  H       0.131895     -1.554127      2.463553
  H       0.300076     -1.438583      4.250701
  H      -7.914559     -0.536499      2.891677
  H      -7.793413     -0.694555      4.650335
  H      -9.384061     -0.499775      3.906349
  H      -9.141718     -2.729451      2.795934
  H      -9.059507     -2.857769      4.555240
  H      -6.594064     -2.782586      4.239432
  H      -7.826692     -4.740960      2.459515
  H      -8.924688     -5.126284      4.537311
  H      -7.671671     -6.360835      4.377136
  H      -6.164144     -4.817317      5.840499
  H      -7.675380     -3.965592      6.267090
  H       0.456501     -3.334340      8.102247
  H       1.227279     -4.886963      8.529255
  H      -0.474392     -4.583090      8.943186
  H       0.704606     -4.804807      6.112397
  H      -0.201620     -6.087809      6.892139
  H      -1.171936     -4.125026      5.293064
  H      -3.344544     -4.098078      6.649776
  H      -2.105957     -6.776134      7.485862
  H      -2.474130     -5.386428      8.518814
  H      -4.891992     -5.562106      7.906120
  H      -4.527644     -6.985457      6.887095
  N      -4.505072     -2.963245      4.810556
  N      -4.741273     -2.025434      5.604483
  H      -4.928857     -1.146315      5.070822
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.162421319944
  N      -2.926848     -3.402077      2.463333
  C      -2.330946     -4.175928      1.373038
  C      -2.160102     -5.626365      1.801983
  N      -3.375472     -6.100824      2.504330
  C      -4.500504     -6.400796      1.587991
  C      -5.822973     -6.250488      2.327065
  N      -5.839381     -4.998304      3.091600
  Mo     -4.067983     -4.360402      3.778521
  N      -3.106154     -5.455552      5.145277
  C      -2.412662     -6.664098      4.697757
  C      -3.092202     -7.207158      3.449372
  H      -2.440234     -7.451965      5.471342
  H      -1.341055     -6.459104      4.505101
  H      -4.059072     -7.649823      3.727805
  H      -2.481967     -7.989982      2.963365
  H      -6.635283     -6.252838      1.576361
  H      -6.004994     -7.132651      2.974142
  H      -4.457075     -5.660503      0.775865
  H      -4.394007     -7.408960      1.146746
  H      -1.331121     -3.785392      1.115910
  H      -2.945224     -4.106908      0.451843
  H      -1.329158     -5.683045      2.518370
  H      -1.923195     -6.278687      0.941732
  C      -5.271810      0.752727      1.761368
  C      -3.890659      0.112295      1.795741
  N      -3.944291     -1.213214      2.443569
  C      -2.678436     -1.963667      2.395090
  C      -1.756764     -1.504148      3.540779
  C      -0.305105     -1.892192      3.412759
  F      -0.114363     -3.300365      3.464905
  C      -8.458686     -0.962476      3.688487
  C      -8.552957     -2.490095      3.617951
  N      -7.222778     -3.077148      3.467720
  C      -7.201106     -4.536919      3.362016
  C      -7.836519     -5.301406      4.562264
  C      -7.265738     -4.895257      5.897335
  F      -7.585857     -5.866793      6.867186
  C       0.338071     -4.505520      8.186142
  C      -0.091547     -5.051572      6.825226
  N      -1.261107     -4.362379      6.294663
  C      -2.621336     -4.902570      6.426556
  C      -2.776293     -5.862806      7.604371
  C      -4.208152     -6.328105      7.736438
  F      -4.333380     -7.130290      8.889216
  H      -5.222471      1.781794      1.312211
  H      -5.687228      0.828726      2.797902
  H      -5.975715      0.134911      1.143327
  H      -3.198403      0.762147      2.379626
  H      -3.477777      0.065699      0.750828
  H      -4.671134     -1.792731      1.997908
  H      -2.156137     -1.750729      1.431675
  H      -2.166781     -1.868751      4.488337
  H      -1.767023     -0.402534      3.590349
  H       0.113283     -1.563241      2.452051
  H       0.293708     -1.473261      4.239317
  H      -7.970094     -0.558332      2.787528
  H      -7.866441     -0.650306      4.571340
  H      -9.457091     -0.506263      3.778249
  H      -9.156595     -2.794164      2.738575
  H      -9.093958     -2.862306      4.517011
  H      -6.621876     -2.778885      4.242144
  H      -7.825350     -4.783037      2.477804
  H      -8.924932     -5.152252      4.560231
  H      -7.662668     -6.377361      4.421115
  H      -6.173180     -4.823268      5.859687
  H      -7.664131     -3.945096      6.257161
  H       0.535956     -3.432136      8.105697
  H       1.249573     -5.008936      8.538207
  H      -0.446532     -4.644149      8.947464
  H       0.730424     -4.892877      6.110169
  H      -0.219972     -6.144863      6.884075
  H      -1.117524     -4.115542      5.316919
  H      -3.293157     -4.058216      6.629356
  H      -2.125764     -6.742440      7.523283
  H      -2.494994     -5.330645      8.525453
  H      -4.901552     -5.483557      7.846739
  H      -4.529439     -6.941979      6.880951
  N      -4.508237     -2.961873      4.805756
  N      -4.749201     -2.025463      5.592813
  H      -4.837439     -1.141479      5.067047
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.158208856388
  N      -2.910196     -3.385294      2.483209
  C      -2.317057     -4.154213      1.387951
  C      -2.150979     -5.604218      1.807078
  N      -3.366664     -6.074286      2.506461
  C      -4.490569     -6.362404      1.591710
  C      -5.809130     -6.209187      2.337632
  N      -5.822280     -4.964263      3.107618
  Mo     -4.050619     -4.340893      3.794689
  N      -3.091620     -5.443121      5.148948
  C      -2.408181     -6.653552      4.691190
  C      -3.091490     -7.183352      3.443035
  H      -2.439405     -7.444526      5.456813
  H      -1.335673     -6.459166      4.495564
  H      -4.059861     -7.618476      3.720965
  H      -2.488169     -7.968461      2.951186
  H      -6.622378     -6.204421      1.590962
  H      -5.992676     -7.091653      2.978911
  H      -4.448099     -5.621115      0.783061
  H      -4.389229     -7.367393      1.143939
  H      -1.316129     -3.765815      1.129426
  H      -2.931234     -4.079734      0.466892
  H      -1.321501     -5.669624      2.521092
  H      -1.915924     -6.251343      0.941907
  C      -5.306739      0.642246      1.741774
  C      -3.911297      0.046784      1.784739
  N      -3.940855     -1.221209      2.454736
  C      -2.669922     -1.948978      2.414171
  C      -1.762584     -1.469371      3.554610
  C      -0.310671     -1.862741      3.435212
  F      -0.125276     -3.273381      3.500821
  C      -8.567044     -0.925618      3.625720
  C      -8.599285     -2.480121      3.582437
  N      -7.239679     -3.048160      3.466923
  C      -7.188341     -4.512623      3.373381
  C      -7.820013     -5.283034      4.569033
  C      -7.257853     -4.865220      5.909227
  F      -7.580662     -5.829630      6.885257
  C       0.411166     -4.592658      8.181401
  C      -0.054384     -5.111655      6.814764
  N      -1.223892     -4.388096      6.305617
  C      -2.598779     -4.905438      6.434795
  C      -2.774776     -5.874996      7.616272
  C      -4.229201     -6.311435      7.739113
  F      -4.385904     -7.117737      8.898794
  H      -5.285413      1.598834      1.272946
  H      -5.738277      0.757880      2.731742
  H      -5.978188      0.017484      1.182938
  H      -3.244790      0.710588      2.327617
  H      -3.487411     -0.033353      0.766171
  H      -4.647652     -1.810792      2.044669
  H      -2.147847     -1.741044      1.449586
  H      -2.181330     -1.821385      4.506508
  H      -1.776207     -0.366540      3.591523
  H       0.121950     -1.547243      2.472833
  H       0.276580     -1.437782      4.262360
  H      -8.082495     -0.527797      2.719614
  H      -7.991077     -0.560182      4.531373
  H      -9.596319     -0.491605      3.679330
  H      -9.190755     -2.827785      2.683524
  H      -9.142795     -2.847571      4.481584
  H      -6.645612     -2.723077      4.249875
  H      -7.806480     -4.772013      2.485515
  H      -8.914570     -5.146764      4.558550
  H      -7.631517     -6.360247      4.429471
  H      -6.161768     -4.799053      5.882895
  H      -7.661951     -3.910033      6.261617
  H       0.644342     -3.515619      8.095951
  H       1.318765     -5.129330      8.533816
  H      -0.381959     -4.717559      8.946817
  H       0.767986     -4.961372      6.090149
  H      -0.214456     -6.207787      6.866699
  H      -1.080552     -4.125544      5.329465
  H      -3.258014     -4.046103      6.636446
  H      -2.137091     -6.763941      7.532019
  H      -2.481733     -5.352543      8.540998
  H      -4.912488     -5.449729      7.843758
  H      -4.556296     -6.910626      6.875281
  N      -4.479764     -2.958111      4.826438
  N      -4.712893     -2.034772      5.616538
  H      -4.753150     -1.155049      5.121290
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.162044612616
  N      -2.917473     -3.386252      2.466447
  C      -2.319617     -4.161457      1.377310
  C      -2.153536     -5.612751      1.803243
  N      -3.371541     -6.084852      2.501819
  C      -4.492186     -6.383038      1.581886
  C      -5.814095     -6.227783      2.315514
  N      -5.830682     -4.976690      3.080970
  Mo     -4.062329     -4.343761      3.773891
  N      -3.107028     -5.432588      5.140516
  C      -2.414054     -6.644091      4.696342
  C      -3.092417     -7.189882      3.447824
  H      -2.443364     -7.431379      5.470989
  H      -1.342218     -6.442918      4.504055
  H      -4.059592     -7.629803      3.725551
  H      -2.483866     -7.975180      2.963967
  H      -6.624307     -6.229965      1.564189
  H      -5.998582     -7.109166      2.961184
  H      -4.445762     -5.645687      0.770130
  H      -4.386255     -7.391238      1.141079
  H      -1.320475     -3.772641      1.122334
  H      -2.930242     -4.091476      0.454907
  H      -1.325162     -5.671503      2.520664
  H      -1.915263     -6.264701      0.943085
  C      -5.267942      0.693513      1.707830
  C      -3.878303      0.079778      1.759994
  N      -3.931342     -1.211271      2.422555
  C      -2.665947     -1.950058      2.391402
  C      -1.766402     -1.468436      3.535924
  C      -0.309863     -1.872483      3.440411
  F      -0.133171     -3.284441      3.542479
  C      -8.458610     -1.029100      3.791550
  C      -8.558823     -2.518256      3.652120
  N      -7.224849     -3.075202      3.478232
  C      -7.195007     -4.521271      3.344429
  C      -7.833615     -5.294668      4.528811
  C      -7.284015     -4.873534      5.883861
  F      -7.627477     -5.834888      6.881864
  C       0.394083     -4.563074      8.182288
  C      -0.079513     -5.077674      6.818167
  N      -1.252065     -4.357488      6.299166
  C      -2.627603     -4.883182      6.424921
  C      -2.809074     -5.850235      7.613539
  C      -4.259393     -6.288216      7.739886
  F      -4.414158     -7.091802      8.906242
  H      -5.228582      1.673867      1.244280
  H      -5.697012      0.796939      2.710326
  H      -5.955715      0.072062      1.122512
  H      -3.199954      0.737948      2.324684
  H      -3.451556      0.010230      0.734227
  H      -4.647149     -1.796717      1.990943
  H      -2.134974     -1.750762      1.429525
  H      -2.204480     -1.808981      4.494380
  H      -1.773531     -0.364154      3.554651
  H       0.142900     -1.575608      2.472485
  H       0.267796     -1.435655      4.263761
  H      -7.972110     -0.585912      2.923775
  H      -7.866987     -0.766224      4.659324
  H      -9.452006     -0.595934      3.911733
  H      -9.160376     -2.780977      2.782959
  H      -9.100014     -2.925689      4.523388
  H      -6.628809     -2.797080      4.254578
  H      -7.812624     -4.759863      2.456985
  H      -8.930148     -5.154596      4.508840
  H      -7.644110     -6.373470      4.387581
  H      -6.179343     -4.802760      5.864310
  H      -7.707388     -3.900991      6.222293
  H       0.625666     -3.478293      8.117397
  H       1.302947     -5.099896      8.517377
  H      -0.380562     -4.699698      8.946324
  H       0.739695     -4.925258      6.095682
  H      -0.237048     -6.179973      6.866782
  H      -1.105308     -4.108111      5.321062
  H      -3.294544     -4.022288      6.615635
  H      -2.164533     -6.741919      7.536028
  H      -2.522509     -5.324287      8.534961
  H      -4.943476     -5.423791      7.840026
  H      -4.583481     -6.892473      6.881304
  N      -4.509943     -2.951696      4.799361
  N      -4.772986     -2.001421      5.580431
  H      -4.840893     -1.112925      5.033462
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.160589969624
  N      -2.945364     -3.405800      2.458759
  C      -2.351811     -4.176433      1.364536
  C      -2.166833     -5.627267      1.797263
  N      -3.375292     -6.111880      2.509236
  C      -4.502361     -6.428050      1.598042
  C      -5.825372     -6.284156      2.338529
  N      -5.846746     -5.023629      3.093389
  Mo     -4.078030     -4.370333      3.777884
  N      -3.098343     -5.448203      5.149379
  C      -2.394550     -6.652327      4.704660
  C      -3.076426     -7.211352      3.461674
  H      -2.410259     -7.437421      5.485139
  H      -1.326046     -6.437331      4.505268
  H      -4.038920     -7.662146      3.748785
  H      -2.461605     -7.991847      2.978250
  H      -6.641871     -6.300151      1.588772
  H      -5.998514     -7.164701      2.995516
  H      -4.469316     -5.692035      0.779109
  H      -4.388271     -7.438676      1.163532
  H      -1.355971     -3.779533      1.101532
  H      -2.971802     -4.110994      0.446404
  H      -1.329328     -5.673764      2.509851
  H      -1.929174     -6.280028      0.938101
  C      -5.291209      0.803991      1.835841
  C      -3.920010      0.131105      1.837962
  N      -3.954818     -1.201446      2.478399
  C      -2.693352     -1.965825      2.400406
  C      -1.751227     -1.516474      3.540504
  C      -0.300108     -1.916933      3.398577
  F      -0.121223     -3.328282      3.448221
  C      -8.412130     -0.951361      3.607209
  C      -8.534402     -2.481973      3.573089
  N      -7.218191     -3.096141      3.442702
  C      -7.207274     -4.559056      3.357824
  C      -7.846989     -5.310649      4.563851
  C      -7.281152     -4.893718      5.897675
  F      -7.627605     -5.847713      6.886787
  C       0.344829     -4.528559      8.188437
  C      -0.100039     -5.052917      6.824410
  N      -1.264107     -4.352827      6.310462
  C      -2.617853     -4.890945      6.430782
  C      -2.767768     -5.847840      7.600668
  C      -4.177665     -6.322825      7.745363
  F      -4.282736     -7.117340      8.877375
  H      -5.256047      1.833554      1.390404
  H      -5.663088      0.887899      2.861756
  H      -6.015489      0.208623      1.246258
  H      -3.207998      0.766117      2.400571
  H      -3.542687      0.079892      0.794310
  H      -4.701653     -1.774173      2.049738
  H      -2.181831     -1.748745      1.432668
  H      -2.158587     -1.879118      4.493021
  H      -1.750914     -0.411947      3.591781
  H       0.115772     -1.590357      2.435266
  H       0.310021     -1.503324      4.219314
  H      -7.907460     -0.577604      2.690443
  H      -7.824133     -0.635670      4.489272
  H      -9.398064     -0.468839      3.679750
  H      -9.134611     -2.792400      2.695405
  H      -9.087653     -2.824433      4.484784
  H      -6.620685     -2.791139      4.215473
  H      -7.830401     -4.814670      2.474279
  H      -8.934117     -5.159928      4.556401
  H      -7.673483     -6.388464      4.433440
  H      -6.187842     -4.835291      5.863762
  H      -7.674165     -3.927124      6.237069
  H       0.543506     -3.461043      8.132329
  H       1.248273     -5.031933      8.517287
  H      -0.417812     -4.676528      8.950519
  H       0.706852     -4.889390      6.104863
  H      -0.233506     -6.142011      6.869679
  H      -1.115898     -4.094919      5.336885
  H      -3.284762     -4.048716      6.629662
  H      -2.117379     -6.720556      7.509618
  H      -2.481439     -5.314468      8.514235
  H      -4.855379     -5.489479      7.866820
  H      -4.509114     -6.939613      6.905839
  N      -4.541086     -2.970991      4.798063
  N      -4.816827     -2.014973      5.572803
  H      -4.849360     -1.119597      5.013017
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.161822976870
  N      -2.921303     -3.398881      2.458186
  C      -2.330875     -4.168272      1.361073
  C      -2.151700     -5.618902      1.789495
  N      -3.361041     -6.099489      2.500804
  C      -4.489907     -6.408141      1.591028
  C      -5.810936     -6.257573      2.335390
  N      -5.828637     -5.000653      3.093914
  Mo     -4.056118     -4.360593      3.777238
  N      -3.086601     -5.444006      5.143032
  C      -2.387755     -6.650764      4.696489
  C      -3.068263     -7.200907      3.451298
  H      -2.409129     -7.437486      5.471565
  H      -1.318397     -6.442858      4.498785
  H      -4.032277     -7.646322      3.735858
  H      -2.457418     -7.984183      2.966584
  H      -6.626825     -6.267691      1.587434
  H      -5.987951     -7.137131      2.988642
  H      -4.455129     -5.673673      0.772350
  H      -4.382214     -7.418325      1.154604
  H      -1.333051     -3.774096      1.096910
  H      -2.951346     -4.099161      0.442573
  H      -1.314684     -5.671611      2.500744
  H      -1.917080     -6.269836      0.927313
  C      -5.298737      0.740221      1.805559
  C      -3.914345      0.107315      1.822446
  N      -3.943570     -1.211799      2.465311
  C      -2.677316     -1.959063      2.396224
  C      -1.746553     -1.495782      3.534666
  C      -0.300993     -1.869735      3.386092
  F      -0.099828     -3.271389      3.426771
  C      -8.478299     -0.971204      3.664443
  C      -8.557937     -2.503887      3.602977
  N      -7.224177     -3.082427      3.459456
  C      -7.192969     -4.544115      3.365515
  C      -7.821720     -5.310264      4.567162
  C      -7.253434     -4.893800      5.897908
  F      -7.582621     -5.856015      6.869170
  C       0.383433     -4.580803      8.178304
  C      -0.076664     -5.105087      6.819940
  N      -1.239027     -4.375106      6.308277
  C      -2.615262     -4.888926      6.429709
  C      -2.819690     -5.834105      7.633301
  C      -4.287042     -6.251017      7.737780
  F      -4.480750     -7.013605      8.944136
  H      -5.264790      1.768455      1.363334
  H      -5.709161      0.812199      2.838936
  H      -5.995286      0.123422      1.197641
  H      -3.228618      0.758981      2.392113
  H      -3.508624      0.058110      0.781877
  H      -4.673157     -1.791617      2.040393
  H      -2.166278     -1.741686      1.428333
  H      -2.140583     -1.860371      4.483609
  H      -1.764230     -0.398634      3.590277
  H       0.102671     -1.538241      2.425222
  H       0.301309     -1.448235      4.207772
  H      -7.996014     -0.566628      2.760705
  H      -7.884557     -0.644739      4.544105
  H      -9.481565     -0.525994      3.750806
  H      -9.160628     -2.819548      2.724675
  H      -9.099543     -2.874946      4.501702
  H      -6.620854     -2.767356      4.228145
  H      -7.817885     -4.799544      2.483799
  H      -8.911865     -5.174071      4.564985
  H      -7.636394     -6.385242      4.428504
  H      -6.163148     -4.828827      5.864642
  H      -7.645014     -3.942405      6.249975
  H       0.619124     -3.510628      8.094674
  H       1.283668     -5.119820      8.527141
  H      -0.407320     -4.696021      8.944152
  H       0.742692     -4.964445      6.093318
  H      -0.238703     -6.196150      6.879643
  H      -1.088922     -4.114021      5.333608
  H      -3.279893     -4.024478      6.603490
  H      -2.178286     -6.734026      7.583947
  H      -2.544380     -5.294423      8.555367
  H      -4.982527     -5.370441      7.785950
  H      -4.587477     -6.883865      6.875856
  N      -4.501831     -2.962542      4.798324
  N      -4.755720     -2.023043      5.571928
  H      -4.766354     -1.135178      5.041541
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.160873922594
  N      -2.926425     -3.370494      2.480967
  C      -2.325895     -4.143380      1.393868
  C      -2.156668     -5.592032      1.815090
  N      -3.370849     -6.064888      2.511190
  C      -4.488483     -6.364800      1.595287
  C      -5.808626     -6.211221      2.331834
  N      -5.830945     -4.962581      3.097562
  Mo     -4.066481     -4.329742      3.790947
  N      -3.099268     -5.415653      5.150543
  C      -2.408974     -6.624978      4.697041
  C      -3.089638     -7.167863      3.452577
  H      -2.433002     -7.412326      5.468042
  H      -1.338854     -6.424204      4.496810
  H      -4.054170     -7.607426      3.731685
  H      -2.481150     -7.951996      2.965915
  H      -6.616461     -6.214075      1.583403
  H      -5.990162     -7.090892      2.974604
  H      -4.446090     -5.630057      0.784308
  H      -4.381141     -7.372614      1.154558
  H      -1.328937     -3.752104      1.139631
  H      -2.934860     -4.075627      0.472130
  H      -1.331042     -5.651602      2.530649
  H      -1.916917     -6.241310      0.953266
  C      -5.262632      0.645892      1.653372
  C      -3.864758      0.065519      1.744126
  N      -3.938112     -1.205857      2.416580
  C      -2.672467     -1.935377      2.405553
  C      -1.781824     -1.447498      3.550015
  C      -0.323012     -1.853926      3.465088
  F      -0.149021     -3.267524      3.578471
  C      -8.537464     -1.020613      3.748904
  C      -8.599353     -2.521010      3.620013
  N      -7.246825     -3.063527      3.476272
  C      -7.199780     -4.511285      3.352300
  C      -7.841498     -5.284231      4.535956
  C      -7.297230     -4.857847      5.888400
  F      -7.650600     -5.808665      6.880930
  C       0.430955     -4.648459      8.176094
  C      -0.067233     -5.132591      6.806811
  N      -1.228542     -4.374437      6.315232
  C      -2.607247     -4.878537      6.435607
  C      -2.782842     -5.846090      7.609450
  C      -4.222225     -6.279136      7.750767
  F      -4.368009     -7.077046      8.897307
  H      -5.209357      1.605134      1.188919
  H      -5.732208      0.746539      2.643644
  H      -5.932873      0.015934      1.056584
  H      -3.201016      0.733882      2.317457
  H      -3.405107     -0.008578      0.730296
  H      -4.645362     -1.794590      1.984285
  H      -2.134122     -1.738495      1.446336
  H      -2.226412     -1.784278      4.508553
  H      -1.790930     -0.342666      3.562027
  H       0.139436     -1.563658      2.496761
  H       0.248164     -1.412633      4.290112
  H      -8.046723     -0.578266      2.885295
  H      -7.962343     -0.729959      4.634018
  H      -9.550888     -0.603845      3.842921
  H      -9.183998     -2.805312      2.734125
  H      -9.151104     -2.927721      4.483758
  H      -6.660640     -2.766569      4.260149
  H      -7.809414     -4.757233      2.460993
  H      -8.938638     -5.151402      4.512076
  H      -7.646000     -6.360527      4.398257
  H      -6.190750     -4.795830      5.876709
  H      -7.710181     -3.888580      6.220962
  H       0.691449     -3.570542      8.116011
  H       1.329667     -5.213655      8.505965
  H      -0.350732     -4.772278      8.945121
  H       0.749988     -4.992098      6.075214
  H      -0.257259     -6.229598      6.844761
  H      -1.083549     -4.099986      5.344856
  H      -3.254517     -4.013795      6.635124
  H      -2.154991     -6.736494      7.514230
  H      -2.475857     -5.325027      8.525348
  H      -4.881522     -5.419761      7.864383
  H      -4.566450     -6.880465      6.907014
  N      -4.507406     -2.943370      4.820853
  N      -4.761663     -2.010235      5.597141
  H      -4.758215     -1.127082      5.087526
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.163115011030
  N      -2.936309     -3.397363      2.453595
  C      -2.347192     -4.169049      1.358039
  C      -2.159941     -5.618195      1.793869
  N      -3.366431     -6.102194      2.509457
  C      -4.491880     -6.426559      1.600470
  C      -5.812624     -6.277593      2.338929
  N      -5.834236     -5.012986      3.084048
  Mo     -4.068860     -4.357070      3.772196
  N      -3.091464     -5.422730      5.146356
  C      -2.384626     -6.627251      4.707591
  C      -3.065295     -7.195187      3.467707
  H      -2.396196     -7.409728      5.491236
  H      -1.317076     -6.410182      4.504845
  H      -4.026145     -7.647509      3.756017
  H      -2.448663     -7.977171      2.989267
  H      -6.629397     -6.300028      1.589935
  H      -5.985031     -7.153076      3.001721
  H      -4.459715     -5.698998      0.775515
  H      -4.378469     -7.440674      1.174471
  H      -1.352473     -3.770332      1.088528
  H      -2.972601     -4.107758      0.441297
  H      -1.320385     -5.662630      2.503942
  H      -1.924766     -6.272549      0.934596
  C      -5.292348      0.767587      1.868186
  C      -3.915673      0.114694      1.848463
  N      -3.935293     -1.204213      2.483586
  C      -2.675060     -1.960268      2.398643
  C      -1.731091     -1.506315      3.531972
  C      -0.278555     -1.917780      3.388675
  F      -0.112195     -3.335013      3.457908
  C      -8.464890     -1.001949      3.654035
  C      -8.562019     -2.515600      3.570540
  N      -7.227087     -3.098117      3.436053
  C      -7.198183     -4.553479      3.336556
  C      -7.840576     -5.306185      4.535111
  C      -7.292736     -4.869870      5.885231
  F      -7.656124     -5.808968      6.901201
  C       0.404620     -4.588937      8.174498
  C      -0.081399     -5.085104      6.810091
  N      -1.244950     -4.347279      6.309852
  C      -2.617913     -4.863948      6.428719
  C      -2.804132     -5.816465      7.620190
  C      -4.246884     -6.254681      7.746512
  F      -4.402237     -7.030735      8.921123
  H      -5.284295      1.769418      1.428179
  H      -5.662927      0.858128      2.882724
  H      -5.994778      0.169139      1.303938
  H      -3.214674      0.754297      2.395236
  H      -3.547721      0.057335      0.806895
  H      -4.669807     -1.780322      2.061333
  H      -2.168753     -1.750620      1.426662
  H      -2.142288     -1.864345      4.490108
  H      -1.729641     -0.398400      3.579472
  H       0.146633     -1.607154      2.417643
  H       0.330901     -1.496632      4.202705
  H      -7.958793     -0.596162      2.765734
  H      -7.888538     -0.704470      4.541208
  H      -9.464102     -0.546286      3.734263
  H      -9.151616     -2.810077      2.686431
  H      -9.119118     -2.887371      4.458174
  H      -6.637844     -2.797866      4.216062
  H      -7.811753     -4.811137      2.447642
  H      -8.935284     -5.163065      4.510130
  H      -7.653199     -6.388355      4.411688
  H      -6.188122     -4.815220      5.868241
  H      -7.704494     -3.881930      6.202489
  H       0.634823     -3.513205      8.128529
  H       1.306842     -5.125380      8.488402
  H      -0.353797     -4.731542      8.943214
  H       0.727602     -4.936681      6.080579
  H      -0.249983     -6.180435      6.849172
  H      -1.094947     -4.088004      5.336364
  H      -3.279755     -4.000603      6.609816
  H      -2.160718     -6.707042      7.548433
  H      -2.519645     -5.282175      8.537746
  H      -4.928980     -5.391515      7.829749
  H      -4.565452     -6.879879      6.899281
  N      -4.532968     -2.956392      4.781918
  N      -4.817082     -1.992102      5.546381
  H      -4.827503     -1.101657      4.989626
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.162029066259
  N      -2.943629     -3.386554      2.461480
  C      -2.348489     -4.154447      1.365856
  C      -2.161189     -5.604935      1.788608
  N      -3.365511     -6.091979      2.502438
  C      -4.496508     -6.407408      1.598336
  C      -5.816915     -6.266263      2.350255
  N      -5.840745     -5.010328      3.109230
  Mo     -4.067685     -4.359487      3.783684
  N      -3.077265     -5.436258      5.143262
  C      -2.375415     -6.638773      4.689333
  C      -3.061418     -7.191369      3.449088
  H      -2.387815     -7.424969      5.463492
  H      -1.308638     -6.425964      4.483814
  H      -4.021548     -7.640564      3.739781
  H      -2.449056     -7.970715      2.959261
  H      -6.637057     -6.281424      1.607491
  H      -5.983456     -7.147207      3.004461
  H      -4.471368     -5.672346      0.779616
  H      -4.382440     -7.416586      1.161445
  H      -1.355207     -3.756407      1.102069
  H      -2.968063     -4.088122      0.450059
  H      -1.323502     -5.654779      2.496559
  H      -1.925004     -6.252817      0.925349
  C      -5.278239      0.759361      1.738734
  C      -3.898382      0.112190      1.796432
  N      -3.960684     -1.197481      2.450417
  C      -2.697723     -1.947799      2.399575
  C      -1.784076     -1.484715      3.545315
  C      -0.335573     -1.856440      3.420878
  F      -0.129725     -3.254586      3.483162
  C      -8.445010     -0.971486      3.636767
  C      -8.544859     -2.508162      3.614509
  N      -7.227738     -3.094158      3.465485
  C      -7.205175     -4.555857      3.383696
  C      -7.831806     -5.317776      4.590993
  C      -7.260232     -4.901122      5.910987
  F      -7.599838     -5.854804      6.879310
  C       0.382965     -4.624736      8.193292
  C      -0.082287     -5.120437      6.825141
  N      -1.233457     -4.375103      6.330024
  C      -2.603691     -4.887245      6.431552
  C      -2.802989     -5.835960      7.617015
  C      -4.250529     -6.265614      7.727672
  F      -4.425160     -7.034217      8.897986
  H      -5.206564      1.789315      1.295260
  H      -5.700694      0.830456      2.761246
  H      -5.995713      0.158491      1.108746
  H      -3.201068      0.754493      2.375362
  H      -3.474815      0.056081      0.766651
  H      -4.695603     -1.772717      2.023056
  H      -2.175577     -1.729436      1.437414
  H      -2.193015     -1.846665      4.495877
  H      -1.803496     -0.390209      3.588580
  H       0.081432     -1.531416      2.459521
  H       0.252976     -1.427793      4.245514
  H      -7.975776     -0.585396      2.711678
  H      -7.837076     -0.635318      4.494611
  H      -9.430405     -0.516788      3.732498
  H      -9.157694     -2.835129      2.753095
  H      -9.074445     -2.863161      4.531085
  H      -6.620720     -2.773346      4.221866
  H      -7.833121     -4.813945      2.506602
  H      -8.917404     -5.182517      4.596004
  H      -7.649637     -6.389816      4.455744
  H      -6.176632     -4.841386      5.875377
  H      -7.637119     -3.950279      6.256478
  H       0.624831     -3.561125      8.134610
  H       1.274352     -5.171377      8.528496
  H      -0.401655     -4.748664      8.957116
  H       0.729557     -4.975065      6.099243
  H      -0.253439     -6.205252      6.865055
  H      -1.079037     -4.091264      5.360350
  H      -3.259092     -4.027352      6.610400
  H      -2.168099     -6.729667      7.551894
  H      -2.520920     -5.302010      8.537502
  H      -4.925152     -5.402521      7.799336
  H      -4.566297     -6.891118      6.878430
  N      -4.529383     -2.970226      4.809048
  N      -4.809059     -2.022109      5.578448
  H      -4.768593     -1.127064      5.040836
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.164395845078
  N      -2.933098     -3.389012      2.460794
  C      -2.340653     -4.161977      1.368291
  C      -2.156034     -5.609712      1.801033
  N      -3.362252     -6.090274      2.511479
  C      -4.484229     -6.409485      1.602375
  C      -5.804426     -6.258946      2.341811
  N      -5.830006     -4.999371      3.094478
  Mo     -4.064872     -4.349445      3.782286
  N      -3.085889     -5.418141      5.150998
  C      -2.386570     -6.625776      4.705163
  C      -3.067340     -7.184843      3.465048
  H      -2.402339     -7.408766      5.483598
  H      -1.319161     -6.416314      4.501040
  H      -4.028783     -7.630461      3.752262
  H      -2.455513     -7.969045      2.983610
  H      -6.616589     -6.275852      1.593878
  H      -5.978813     -7.135048      2.996487
  H      -4.450882     -5.681674      0.781011
  H      -4.371785     -7.422056      1.172885
  H      -1.346195     -3.764839      1.101985
  H      -2.961136     -4.100964      0.450416
  H      -1.320668     -5.656572      2.512099
  H      -1.919433     -6.263295      0.941414
  C      -5.287287      0.746399      1.809791
  C      -3.900956      0.121086      1.827457
  N      -3.937991     -1.196505      2.467420
  C      -2.676512     -1.950845      2.398461
  C      -1.740043     -1.488413      3.530561
  C      -0.290771     -1.895053      3.388456
  F      -0.116649     -3.308000      3.462434
  C      -8.527244     -1.009842      3.663148
  C      -8.592415     -2.523596      3.564762
  N      -7.242605     -3.088753      3.446837
  C      -7.198289     -4.546307      3.349893
  C      -7.834073     -5.309528      4.546536
  C      -7.285002     -4.869036      5.888303
  F      -7.640252     -5.806963      6.887454
  C       0.415504     -4.643088      8.173150
  C      -0.074344     -5.129588      6.808207
  N      -1.227830     -4.366654      6.321024
  C      -2.606309     -4.866932      6.436114
  C      -2.800354     -5.813390      7.627159
  C      -4.248165     -6.229918      7.759690
  F      -4.415361     -7.000380      8.931839
  H      -5.255479      1.760086      1.371229
  H      -5.703629      0.818493      2.835367
  H      -5.978374      0.132617      1.206829
  H      -3.216312      0.772718      2.399449
  H      -3.491333      0.073160      0.786597
  H      -4.670555     -1.772834      2.041453
  H      -2.163976     -1.741263      1.428998
  H      -2.148933     -1.839806      4.486845
  H      -1.741175     -0.382879      3.571015
  H       0.128236     -1.589309      2.418059
  H       0.317237     -1.466320      4.200507
  H      -8.017847     -0.591355      2.787072
  H      -7.962557     -0.702859      4.560616
  H      -9.542594     -0.574313      3.730654
  H      -9.167757     -2.822516      2.669506
  H      -9.160213     -2.908315      4.436747
  H      -6.658338     -2.773700      4.231094
  H      -7.811366     -4.806490      2.461636
  H      -8.929892     -5.181914      4.526654
  H      -7.634000     -6.386779      4.418997
  H      -6.185261     -4.816312      5.871234
  H      -7.684693     -3.896398      6.211685
  H       0.673351     -3.574117      8.113684
  H       1.308188     -5.206409      8.501185
  H      -0.366587     -4.761589      8.943047
  H       0.738984     -4.995152      6.074760
  H      -0.264127     -6.218925      6.850466
  H      -1.077949     -4.090458      5.352275
  H      -3.256505     -3.997520      6.616517
  H      -2.172932     -6.713240      7.556543
  H      -2.502211     -5.279189      8.538998
  H      -4.912641     -5.357775      7.840443
  H      -4.579451     -6.851417      6.917782
  N      -4.518530     -2.951115      4.799222
  N      -4.786161     -2.006784      5.561618
  H      -4.747283     -1.119995      5.035020
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.147580396242
  N      -2.950840     -3.375739      2.457539
  C      -2.359857     -4.141853      1.359174
  C      -2.163451     -5.590756      1.785854
  N      -3.363658     -6.082898      2.507498
  C      -4.494905     -6.412743      1.607288
  C      -5.812398     -6.273495      2.358963
  N      -5.837151     -5.010311      3.103620
  Mo     -4.070145     -4.347145      3.780291
  N      -3.071769     -5.409023      5.142139
  C      -2.359794     -6.606811      4.695322
  C      -3.047590     -7.175371      3.460941
  H      -2.358773     -7.389885      5.477609
  H      -1.295083     -6.382162      4.482717
  H      -4.003780     -7.634404      3.756776
  H      -2.428212     -7.951881      2.975525
  H      -6.636811     -6.301598      1.617680
  H      -5.971809     -7.150010      3.024578
  H      -4.475699     -5.684583      0.781577
  H      -4.377257     -7.425647      1.179846
  H      -1.369127     -3.737823      1.086092
  H      -2.988803     -4.081641      0.446367
  H      -1.319925     -5.635079      2.489272
  H      -1.929723     -6.239399      0.922135
  C      -5.277314      0.726667      1.768036
  C      -3.892552      0.098537      1.807680
  N      -3.950239     -1.196609      2.458828
  C      -2.689685     -1.940216      2.407193
  C      -1.776649     -1.480904      3.553856
  C      -0.322233     -1.876276      3.442078
  F      -0.140280     -3.285083      3.539964
  C      -8.462858     -1.007959      3.647611
  C      -8.556468     -2.533797      3.607394
  N      -7.230751     -3.101016      3.451778
  C      -7.202161     -4.553325      3.356845
  C      -7.843882     -5.304361      4.557133
  C      -7.296313     -4.869712      5.900589
  F      -7.673657     -5.800285      6.914322
  C       0.437118     -4.683257      8.181880
  C      -0.070903     -5.134367      6.805619
  N      -1.221626     -4.359795      6.327661
  C      -2.601974     -4.857976      6.427874
  C      -2.814444     -5.804975      7.619967
  C      -4.266320     -6.233345      7.720058
  F      -4.450824     -6.989383      8.904645
  H      -5.238977      1.699312      1.319719
  H      -5.692439      0.823017      2.761393
  H      -5.973391      0.127504      1.188206
  H      -3.200257      0.743108      2.368522
  H      -3.481763      0.032043      0.782324
  H      -4.674700     -1.775125      2.027134
  H      -2.167254     -1.727060      1.444153
  H      -2.202314     -1.838779      4.509546
  H      -1.786584     -0.379612      3.591180
  H       0.118005     -1.575021      2.470640
  H       0.263041     -1.439458      4.260342
  H      -8.002515     -0.607020      2.733810
  H      -7.855570     -0.682215      4.500000
  H      -9.449810     -0.566987      3.756763
  H      -9.167276     -2.854686      2.747460
  H      -9.079787     -2.900432      4.516946
  H      -6.632943     -2.793407      4.215236
  H      -7.816109     -4.811142      2.471009
  H      -8.935452     -5.163211      4.536840
  H      -7.658555     -6.382636      4.435282
  H      -6.192689     -4.818946      5.886067
  H      -7.696161     -3.882100      6.211013
  H       0.677284     -3.612008      8.170281
  H       1.332534     -5.231858      8.470342
  H      -0.308407     -4.842911      8.950864
  H       0.736526     -4.986519      6.075100
  H      -0.267277     -6.226962      6.818867
  H      -1.067118     -4.074693      5.360416
  H      -3.252199     -3.986269      6.600094
  H      -2.175955     -6.698761      7.560008
  H      -2.539939     -5.269160      8.544200
  H      -4.948776     -5.364851      7.776719
  H      -4.569752     -6.869993      6.869244
  N      -4.539497     -2.954475      4.793569
  N      -4.830406     -1.994650      5.555851
  H      -4.789229     -1.103485      5.017984
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.164618106601
  N      -2.948608     -3.379939      2.452145
  C      -2.357211     -4.149906      1.356484
  C      -2.159074     -5.596947      1.788252
  N      -3.357893     -6.086773      2.509194
  C      -4.486468     -6.418896      1.608909
  C      -5.804218     -6.277211      2.357790
  N      -5.832687     -5.013761      3.103727
  Mo     -4.067156     -4.348428      3.778839
  N      -3.068698     -5.404441      5.143851
  C      -2.359073     -6.605818      4.698956
  C      -3.044166     -7.176508      3.464826
  H      -2.361074     -7.386224      5.481854
  H      -1.294812     -6.384732      4.487209
  H      -3.999898     -7.632343      3.760055
  H      -2.426464     -7.955114      2.981489
  H      -6.624197     -6.304973      1.615750
  H      -5.965615     -7.152398      3.020352
  H      -4.465507     -5.692989      0.783547
  H      -4.368277     -7.432241      1.182908
  H      -1.367605     -3.746242      1.082892
  H      -2.984773     -4.093940      0.443427
  H      -1.317557     -5.637408      2.492894
  H      -1.924098     -6.248900      0.927380
  C      -5.289349      0.755447      1.819227
  C      -3.909896      0.110513      1.830141
  N      -3.948720     -1.193184      2.470552
  C      -2.689241     -1.944445      2.396183
  C      -1.755687     -1.487182      3.529986
  C      -0.307199     -1.888290      3.391783
  F      -0.129395     -3.297571      3.477294
  C      -8.489918     -1.014733      3.634414
  C      -8.572457     -2.533634      3.572746
  N      -7.234887     -3.103529      3.447804
  C      -7.199668     -4.558693      3.357195
  C      -7.840057     -5.310823      4.558787
  C      -7.291520     -4.871575      5.897021
  F      -7.664273     -5.800237      6.901956
  C       0.427142     -4.692649      8.191185
  C      -0.073232     -5.149284      6.817489
  N      -1.214895     -4.362314      6.335473
  C      -2.598406     -4.851885      6.431606
  C      -2.814057     -5.793533      7.623384
  C      -4.263285     -6.209824      7.735308
  F      -4.447645     -6.966161      8.910880
  H      -5.252938      1.770083      1.391042
  H      -5.690165      0.824453      2.837429
  H      -5.993171      0.161606      1.217129
  H      -3.213422      0.747764      2.385716
  H      -3.517153      0.051668      0.799285
  H      -4.680492     -1.765930      2.051188
  H      -2.179054     -1.732519      1.426180
  H      -2.165522     -1.842112      4.487755
  H      -1.759367     -0.385374      3.572238
  H       0.113215     -1.587061      2.417928
  H       0.296565     -1.454393      4.201580
  H      -7.995645     -0.612621      2.738474
  H      -7.911027     -0.696264      4.512990
  H      -9.491419     -0.571751      3.712590
  H      -9.158496     -2.846349      2.692373
  H      -9.126000     -2.902823      4.463271
  H      -6.649867     -2.790089      4.224643
  H      -7.812572     -4.820231      2.470744
  H      -8.931719     -5.175709      4.540493
  H      -7.649458     -6.387655      4.437670
  H      -6.192380     -4.823617      5.882679
  H      -7.683589     -3.891735      6.209511
  H       0.705522     -3.623760      8.152457
  H       1.311157     -5.277214      8.510450
  H      -0.354872     -4.813046      8.957318
  H       0.743180     -5.019634      6.087211
  H      -0.283197     -6.237423      6.844273
  H      -1.056074     -4.072831      5.369619
  H      -3.243186     -3.977194      6.601204
  H      -2.186667     -6.693464      7.563406
  H      -2.529069     -5.257429      8.540083
  H      -4.927736     -5.339164      7.798569
  H      -4.582159     -6.840527      6.894916
  N      -4.536941     -2.954328      4.791595
  N      -4.829629     -1.995096      5.549077
  H      -4.751163     -1.095654      5.010710
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.161458587530
  N      -2.941796     -3.387950      2.461003
  C      -2.348800     -4.159895      1.368233
  C      -2.157595     -5.606835      1.799442
  N      -3.359401     -6.090082      2.512492
  C      -4.481302     -6.413160      1.607235
  C      -5.800683     -6.267071      2.351518
  N      -5.830870     -5.008962      3.105237
  Mo     -4.064980     -4.354213      3.789027
  N      -3.073672     -5.418914      5.154237
  C      -2.376628     -6.626086      4.702080
  C      -3.060577     -7.183293      3.464321
  H      -2.390004     -7.408731      5.478034
  H      -1.310681     -6.418033      4.492888
  H      -4.020327     -7.627556      3.754983
  H      -2.450631     -7.967195      2.979733
  H      -6.613710     -6.285458      1.606511
  H      -5.970363     -7.143715      3.004756
  H      -4.453446     -5.686401      0.785195
  H      -4.365663     -7.425559      1.178373
  H      -1.356974     -3.759979      1.100087
  H      -2.970018     -4.101222      0.452082
  H      -1.321003     -5.651892      2.507701
  H      -1.921571     -6.259107      0.938753
  C      -5.280563      0.778183      1.807232
  C      -3.889891      0.163582      1.841612
  N      -3.945560     -1.186236      2.469877
  C      -2.685484     -1.948212      2.401358
  C      -1.742431     -1.489325      3.530074
  C      -0.292164     -1.915999      3.386447
  F      -0.130248     -3.333327      3.483760
  C      -8.551251     -1.015302      3.633833
  C      -8.607442     -2.533004      3.547031
  N      -7.253974     -3.099876      3.446658
  C      -7.201537     -4.562866      3.364386
  C      -7.826936     -5.330069      4.565977
  C      -7.272196     -4.879202      5.895985
  F      -7.618994     -5.809157      6.887231
  C       0.419262     -4.671695      8.161435
  C      -0.071065     -5.144617      6.795962
  N      -1.216867     -4.373769      6.331755
  C      -2.592535     -4.868687      6.438913
  C      -2.803174     -5.803228      7.635994
  C      -4.261960     -6.195243      7.761928
  F      -4.459093     -6.939755      8.956381
  H      -5.239788      1.786387      1.362079
  H      -5.708892      0.852518      2.829122
  H      -5.971473      0.160575      1.203994
  H      -3.206458      0.822319      2.452061
  H      -3.455391      0.143529      0.784575
  H      -4.688379     -1.759437      2.023905
  H      -2.171651     -1.733846      1.433252
  H      -2.157319     -1.832396      4.489621
  H      -1.730738     -0.378595      3.559876
  H       0.125754     -1.628950      2.408657
  H       0.326726     -1.478571      4.186716
  H      -8.036129     -0.603761      2.754785
  H      -7.992379     -0.696849      4.535816
  H      -9.571645     -0.580195      3.688953
  H      -9.173982     -2.841468      2.646168
  H      -9.184461     -2.911327      4.417520
  H      -6.671321     -2.767585      4.230768
  H      -7.816756     -4.832609      2.478717
  H      -8.923594     -5.215083      4.552503
  H      -7.616494     -6.405969      4.440441
  H      -6.180713     -4.830980      5.873923
  H      -7.658235     -3.913526      6.218394
  H       0.649570     -3.614360      8.124244
  H       1.312508     -5.212545      8.462804
  H      -0.340992     -4.813288      8.937660
  H       0.729328     -5.003738      6.058883
  H      -0.258628     -6.224270      6.825271
  H      -1.067895     -4.080848      5.368792
  H      -3.235433     -3.994211      6.611670
  H      -2.186744     -6.713634      7.580203
  H      -2.503983     -5.263785      8.543847
  H      -4.921039     -5.307479      7.812105
  H      -4.588536     -6.828888      6.924629
  N      -4.520571     -2.956852      4.807223
  N      -4.786751     -2.019851      5.566206
  H      -4.708996     -1.128464      5.063807
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.165024826895
  N      -2.942962     -3.383451      2.459392
  C      -2.350901     -4.154279      1.365000
  C      -2.158028     -5.601531      1.796644
  N      -3.359776     -6.087506      2.512291
  C      -4.483490     -6.416545      1.607711
  C      -5.802821     -6.271283      2.351361
  N      -5.831854     -5.008725      3.098616
  Mo     -4.067412     -4.349332      3.783211
  N      -3.075917     -5.408125      5.150163
  C      -2.372461     -6.613299      4.703899
  C      -3.055587     -7.178542      3.467729
  H      -2.381267     -7.394715      5.484437
  H      -1.306986     -6.399279      4.494553
  H      -4.014199     -7.628028      3.760089
  H      -2.441882     -7.961103      2.985833
  H      -6.619061     -6.295965      1.606240
  H      -5.969594     -7.146581      3.011222
  H      -4.457827     -5.691894      0.782172
  H      -4.366188     -7.430501      1.182729
  H      -1.359631     -3.752958      1.094499
  H      -2.975154     -4.096134      0.449899
  H      -1.319338     -5.644572      2.504067
  H      -1.922142     -6.254027      0.936180
  C      -5.284877      0.754406      1.812560
  C      -3.900849      0.122080      1.833688
  N      -3.943785     -1.192798      2.474382
  C      -2.684045     -1.946193      2.403016
  C      -1.750203     -1.486426      3.536937
  C      -0.302151     -1.881994      3.395962
  F      -0.117849     -3.289070      3.481205
  C      -8.515109     -1.014288      3.630453
  C      -8.585965     -2.536871      3.565491
  N      -7.244802     -3.099813      3.436790
  C      -7.200984     -4.558462      3.352989
  C      -7.834696     -5.314566      4.555617
  C      -7.287591     -4.864877      5.894492
  F      -7.655120     -5.789672      6.905078
  C       0.433521     -4.689921      8.170629
  C      -0.072692     -5.148518      6.802458
  N      -1.219071     -4.363582      6.333335
  C      -2.600252     -4.857666      6.436539
  C      -2.808317     -5.801122      7.628583
  C      -4.260312     -6.208865      7.752423
  F      -4.441742     -6.968224      8.929744
  H      -5.248318      1.762668      1.373224
  H      -5.694336      0.830671      2.831507
  H      -5.983876      0.148252      1.214246
  H      -3.210253      0.769143      2.403874
  H      -3.493555      0.071441      0.795478
  H      -4.678210     -1.767577      2.049605
  H      -2.172655     -1.732935      1.433994
  H      -2.156404     -1.842210      4.493289
  H      -1.757373     -0.384963      3.579186
  H       0.111840     -1.580411      2.422248
  H       0.303314     -1.444207      4.203498
  H      -8.030859     -0.605814      2.733615
  H      -7.929800     -0.689914      4.506112
  H      -9.519772     -0.580365      3.715065
  H      -9.175489     -2.853458      2.685514
  H      -9.134523     -2.911960      4.455265
  H      -6.653719     -2.774820      4.208631
  H      -7.815109     -4.826406      2.467469
  H      -8.930158     -5.188442      4.535116
  H      -7.633097     -6.392972      4.435880
  H      -6.188988     -4.819680      5.879362
  H      -7.682026     -3.882343      6.203881
  H       0.696236     -3.622031      8.134389
  H       1.323590     -5.262190      8.476414
  H      -0.336259     -4.820369      8.944010
  H       0.735271     -5.015267      6.065659
  H      -0.278026     -6.235353      6.829779
  H      -1.067205     -4.074378      5.367880
  H      -3.245726     -3.983883      6.610465
  H      -2.185694     -6.704595      7.562117
  H      -2.511360     -5.267422      8.542250
  H      -4.921191     -5.332756      7.821567
  H      -4.587952     -6.835065      6.911291
  N      -4.532380     -2.953042      4.797399
  N      -4.815456     -2.001913      5.554125
  H      -4.745398     -1.107761      5.033223
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.163928853728
  N      -2.957143     -3.369573      2.450909
  C      -2.367396     -4.135769      1.351823
  C      -2.159832     -5.582788      1.781438
  N      -3.354306     -6.079561      2.508065
  C      -4.486696     -6.418658      1.612695
  C      -5.803898     -6.281850      2.367257
  N      -5.833966     -5.017535      3.110245
  Mo     -4.067150     -4.346298      3.781046
  N      -3.055531     -5.398053      5.142532
  C      -2.339688     -6.593509      4.694795
  C      -3.029549     -7.167705      3.464276
  H      -2.332099     -7.374594      5.478384
  H      -1.277275     -6.364663      4.477098
  H      -3.982786     -7.629217      3.765798
  H      -2.409307     -7.943422      2.978633
  H      -6.628358     -6.314215      1.628092
  H      -5.959035     -7.157217      3.033536
  H      -4.473750     -5.694489      0.783412
  H      -4.365003     -7.432809      1.189393
  H      -1.380057     -3.726662      1.072545
  H      -3.000949     -4.081539      0.441599
  H      -1.313236     -5.620219      2.481970
  H      -1.925935     -6.232177      0.918425
  C      -5.292181      0.759619      1.813315
  C      -3.911693      0.118307      1.828357
  N      -3.953962     -1.178956      2.474178
  C      -2.696723     -1.934192      2.396885
  C      -1.755622     -1.478592      3.525547
  C      -0.301758     -1.935645      3.409632
  F      -0.168235     -3.359936      3.545659
  C      -8.498408     -1.023477      3.628948
  C      -8.577644     -2.535311      3.557203
  N      -7.235318     -3.110671      3.453833
  C      -7.200466     -4.563868      3.366850
  C      -7.838585     -5.314980      4.570284
  C      -7.283792     -4.882232      5.901091
  F      -7.657760     -5.811825      6.896479
  C       0.434455     -4.721844      8.189708
  C      -0.071602     -5.153575      6.808837
  N      -1.209810     -4.356478      6.342800
  C      -2.591136     -4.845112      6.430269
  C      -2.817034     -5.779300      7.626461
  C      -4.271774     -6.188255      7.728290
  F      -4.470490     -6.925575      8.920062
  H      -5.251629      1.769714      1.381949
  H      -5.695363      0.830492      2.831981
  H      -5.998474      0.164076      1.211990
  H      -3.214164      0.756509      2.380438
  H      -3.517108      0.055004      0.799880
  H      -4.690496     -1.750277      2.061490
  H      -2.188317     -1.723584      1.425303
  H      -2.195007     -1.808265      4.491722
  H      -1.727381     -0.364019      3.539165
  H       0.145206     -1.673042      2.425753
  H       0.311147     -1.495093      4.209238
  H      -7.975440     -0.626932      2.743451
  H      -7.943443     -0.711736      4.526975
  H      -9.507674     -0.572936      3.682104
  H      -9.143708     -2.839505      2.662670
  H      -9.155138     -2.903020      4.434676
  H      -6.660620     -2.796842      4.237634
  H      -7.814199     -4.825739      2.483046
  H      -8.926905     -5.179895      4.559880
  H      -7.652005     -6.388304      4.446650
  H      -6.187069     -4.833146      5.884055
  H      -7.666058     -3.909155      6.217574
  H       0.704442     -3.656192      8.175634
  H       1.318789     -5.301816      8.489312
  H      -0.335205     -4.862532      8.957046
  H       0.739532     -5.015677      6.077687
  H      -0.286026     -6.238273      6.818047
  H      -1.050531     -4.055075      5.380055
  H      -3.235466     -3.969301      6.593068
  H      -2.190205     -6.682197      7.576125
  H      -2.537670     -5.238570      8.544967
  H      -4.942081     -5.310954      7.770067
  H      -4.579315     -6.832943      6.886450
  N      -4.544435     -2.952881      4.793011
  N      -4.842027     -1.993551      5.547735
  H      -4.749758     -1.097066      5.021452
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.165107002117
  N      -2.952035     -3.378611      2.453167
  C      -2.361414     -4.148063      1.356875
  C      -2.158524     -5.594325      1.789731
  N      -3.354966     -6.086576      2.512784
  C      -4.482778     -6.424645      1.614281
  C      -5.800485     -6.283080      2.363049
  N      -5.831219     -5.018074      3.105903
  Mo     -4.067038     -4.349534      3.782723
  N      -3.062063     -5.399434      5.147811
  C      -2.351618     -6.600245      4.702156
  C      -3.038111     -7.173731      3.470537
  H      -2.350385     -7.379731      5.485964
  H      -1.288402     -6.377787      4.486839
  H      -3.992872     -7.629961      3.768842
  H      -2.420450     -7.952947      2.987887
  H      -6.620021     -6.313934      1.621232
  H      -5.960647     -7.156800      3.027269
  H      -4.464464     -5.702646      0.785536
  H      -4.362272     -7.439567      1.192558
  H      -1.373387     -3.741809      1.079970
  H      -2.991613     -4.094681      0.445101
  H      -1.315403     -5.631845      2.492946
  H      -1.923589     -6.246466      0.928859
  C      -5.296285      0.755937      1.830644
  C      -3.911951      0.124637      1.843231
  N      -3.952680     -1.190689      2.479003
  C      -2.693761     -1.942454      2.399035
  C      -1.755676     -1.485271      3.529221
  C      -0.308817     -1.884752      3.384345
  F      -0.127580     -3.291925      3.477468
  C      -8.498688     -1.019798      3.615260
  C      -8.576880     -2.535780      3.550211
  N      -7.235934     -3.107653      3.439910
  C      -7.198785     -4.563258      3.357907
  C      -7.838757     -5.312131      4.561862
  C      -7.290565     -4.868857      5.897326
  F      -7.670199     -5.790185      6.903895
  C       0.441136     -4.729834      8.182178
  C      -0.070030     -5.165725      6.806565
  N      -1.207562     -4.363348      6.344167
  C      -2.592604     -4.847686      6.435632
  C      -2.816830     -5.784015      7.630542
  C      -4.271771     -6.183899      7.744112
  F      -4.467466     -6.930824      8.926554
  H      -5.263743      1.761568      1.398052
  H      -5.702844      0.828111      2.847595
  H      -5.993932      0.154765      1.234986
  H      -3.220208      0.769507      2.411373
  H      -3.509278      0.076342      0.804798
  H      -4.687948     -1.763843      2.054189
  H      -2.187673     -1.726594      1.427803
  H      -2.160380     -1.839597      4.487896
  H      -1.759842     -0.384216      3.570404
  H       0.102473     -1.589388      2.406375
  H       0.300842     -1.443877      4.186492
  H      -7.991216     -0.620271      2.724172
  H      -7.931100     -0.702246      4.502636
  H      -9.504663     -0.575238      3.681126
  H      -9.151398     -2.846503      2.661730
  H      -9.144014     -2.903898      4.433410
  H      -6.656228     -2.787938      4.219313
  H      -7.810811     -4.829118      2.472566
  H      -8.930285     -5.179657      4.543997
  H      -7.645979     -6.388105      4.443337
  H      -6.191348     -4.827071      5.884621
  H      -7.675694     -3.887823      6.204485
  H       0.715246     -3.664787      8.160688
  H       1.324828     -5.313927      8.481396
  H      -0.329172     -4.862832      8.953135
  H       0.739643     -5.033445      6.071852
  H      -0.288170     -6.249909      6.821033
  H      -1.050081     -4.062480      5.381987
  H      -3.233237     -3.968808      6.600825
  H      -2.198165     -6.691299      7.573889
  H      -2.525337     -5.247506      8.545071
  H      -4.928746     -5.304390      7.799391
  H      -4.594750     -6.816637      6.905876
  N      -4.540340     -2.954285      4.793827
  N      -4.833897     -1.997038      5.545190
  H      -4.733396     -1.102708      5.020331
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.164158822462
  N      -2.938092     -3.380227      2.466004
  C      -2.344091     -4.152267      1.374377
  C      -2.154356     -5.599287      1.805936
  N      -3.358499     -6.082310      2.515405
  C      -4.475097     -6.409426      1.605779
  C      -5.796601     -6.262305      2.342963
  N      -5.828751     -5.000931      3.090879
  Mo     -4.066895     -4.344621      3.786649
  N      -3.081547     -5.404030      5.155186
  C      -2.382210     -6.611911      4.708047
  C      -3.062561     -7.173652      3.470267
  H      -2.395911     -7.393823      5.486256
  H      -1.316173     -6.402896      4.500639
  H      -4.022977     -7.617719      3.758914
  H      -2.451370     -7.959168      2.990292
  H      -6.608623     -6.285028      1.594921
  H      -5.967375     -7.137861      2.999829
  H      -4.444399     -5.686275      0.780907
  H      -4.356533     -7.423729      1.182179
  H      -1.352525     -3.752054      1.107281
  H      -2.964420     -4.093651      0.457684
  H      -1.319535     -5.644129      2.516026
  H      -1.916378     -6.251924      0.946194
  C      -5.287680      0.759195      1.817276
  C      -3.905500      0.119538      1.830020
  N      -3.938426     -1.184446      2.482755
  C      -2.678837     -1.942040      2.406377
  C      -1.734449     -1.477584      3.531235
  C      -0.283751     -1.896236      3.386678
  F      -0.116022     -3.310562      3.498826
  C      -8.542766     -1.018018      3.622594
  C      -8.597850     -2.555095      3.578013
  N      -7.258307     -3.097228      3.421379
  C      -7.201079     -4.559082      3.344721
  C      -7.825779     -5.319251      4.548612
  C      -7.282885     -4.852406      5.889729
  F      -7.646018     -5.768344      6.910188
  C       0.432195     -4.704895      8.168646
  C      -0.076533     -5.148006      6.796105
  N      -1.224773     -4.357504      6.338507
  C      -2.604843     -4.856155      6.441806
  C      -2.808042     -5.803352      7.631930
  C      -4.261856     -6.207971      7.761508
  F      -4.441051     -6.974606      8.934841
  H      -5.251459      1.776653      1.374701
  H      -5.686981      0.835173      2.845701
  H      -5.995526      0.149615      1.217979
  H      -3.207603      0.766959      2.381506
  H      -3.513738      0.054709      0.793745
  H      -4.679040     -1.761329      2.076838
  H      -2.171375     -1.732747      1.433990
  H      -2.145838     -1.820898      4.493933
  H      -1.729868     -0.368580      3.560171
  H       0.131618     -1.616894      2.403485
  H       0.333598     -1.448374      4.180170
  H      -8.109382     -0.600874      2.709913
  H      -7.922590     -0.669538      4.466513
  H      -9.540552     -0.606527      3.743311
  H      -9.214265     -2.895759      2.719286
  H      -9.107615     -2.935688      4.484538
  H      -6.651616     -2.755952      4.176161
  H      -7.816571     -4.837462      2.460457
  H      -8.926947     -5.204647      4.523275
  H      -7.609648     -6.400668      4.432709
  H      -6.184574     -4.811286      5.876205
  H      -7.682643     -3.862810      6.190870
  H       0.692156     -3.637539      8.144593
  H       1.324280     -5.278203      8.466058
  H      -0.335980     -4.846909      8.943252
  H       0.728676     -5.006655      6.057505
  H      -0.282338     -6.233782      6.814190
  H      -1.077209     -4.065144      5.373448
  H      -3.251296     -3.983755      6.619291
  H      -2.187727     -6.707526      7.558222
  H      -2.503232     -5.273532      8.545662
  H      -4.920087     -5.330202      7.840478
  H      -4.596459     -6.826045      6.916404
  N      -4.530124     -2.947551      4.799488
  N      -4.808774     -1.999149      5.551799
  H      -4.736379     -1.110957      5.036735
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.165246583504
  N      -2.944950     -3.379036      2.462529
  C      -2.353363     -4.149188      1.367334
  C      -2.158475     -5.596673      1.797434
  N      -3.359547     -6.084447      2.514200
  C      -4.483136     -6.416984      1.609887
  C      -5.803196     -6.271909      2.353604
  N      -5.832696     -5.008473      3.098342
  Mo     -4.068104     -4.348372      3.785848
  N      -3.072772     -5.404089      5.152802
  C      -2.367510     -6.607536      4.705369
  C      -3.052689     -7.174372      3.470620
  H      -2.373099     -7.389324      5.485915
  H      -1.302670     -6.391193      4.493466
  H      -4.010893     -7.624529      3.765110
  H      -2.438704     -7.956899      2.988763
  H      -6.620607     -6.298677      1.608814
  H      -5.968822     -7.146584      3.015692
  H      -4.458903     -5.694711      0.781707
  H      -4.363924     -7.431911      1.187979
  H      -1.363115     -3.746599      1.095109
  H      -2.979251     -4.091228      0.453386
  H      -1.318737     -5.639629      2.503647
  H      -1.923059     -6.247987      0.936044
  C      -5.274556      0.764922      1.803274
  C      -3.894858      0.120472      1.824220
  N      -3.942177     -1.185740      2.476264
  C      -2.684371     -1.942017      2.406023
  C      -1.748854     -1.481133      3.537442
  C      -0.299454     -1.880293      3.396065
  F      -0.116975     -3.287783      3.500865
  C      -8.529288     -1.024025      3.630021
  C      -8.594129     -2.544518      3.562869
  N      -7.249446     -3.103125      3.435895
  C      -7.201952     -4.560075      3.353990
  C      -7.833041     -5.314901      4.558272
  C      -7.282244     -4.867633      5.894816
  F      -7.650734     -5.792718      6.902027
  C       0.437653     -4.716515      8.172186
  C      -0.074763     -5.150697      6.797423
  N      -1.220949     -4.355799      6.341749
  C      -2.600858     -4.853899      6.439503
  C      -2.808622     -5.797682      7.630980
  C      -4.261492     -6.202689      7.756039
  F      -4.443550     -6.963185      8.932937
  H      -5.234320      1.768577      1.357155
  H      -5.672301      0.850266      2.820824
  H      -5.984998      0.162336      1.213129
  H      -3.193058      0.764425      2.382118
  H      -3.498438      0.056706      0.788423
  H      -4.682026     -1.761331      2.060855
  H      -2.173244     -1.730030      1.436418
  H      -2.156123     -1.834486      4.496864
  H      -1.755285     -0.378462      3.574290
  H       0.112825     -1.591283      2.415386
  H       0.309915     -1.432442      4.194268
  H      -8.045586     -0.614941      2.733522
  H      -7.945667     -0.699042      4.506392
  H      -9.537554     -0.592943      3.713942
  H      -9.180838     -2.861186      2.681700
  H      -9.144173     -2.921025      4.450847
  H      -6.660103     -2.776403      4.207603
  H      -7.816231     -4.830736      2.470125
  H      -8.927520     -5.188575      4.541779
  H      -7.633273     -6.392425      4.437360
  H      -6.184326     -4.822746      5.878780
  H      -7.673141     -3.886580      6.205672
  H       0.705118     -3.648280      8.154380
  H       1.327340     -5.297383      8.466543
  H      -0.330379     -4.858696      8.945536
  H       0.730638     -5.009097      6.059753
  H      -0.284810     -6.236826      6.809686
  H      -1.071507     -4.060481      5.377260
  H      -3.247705     -3.981317      6.612975
  H      -2.186841     -6.701931      7.561599
  H      -2.508854     -5.265280      8.545317
  H      -4.921293     -5.324423      7.828253
  H      -4.591330     -6.826279      6.912108
  N      -4.536746     -2.953016      4.797912
  N      -4.825778     -1.996989      5.548968
  H      -4.745787     -1.105435      5.022739
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.164977555276
  N      -2.949156     -3.376089      2.453606
  C      -2.360444     -4.145951      1.356327
  C      -2.154541     -5.591573      1.790952
  N      -3.350194     -6.084581      2.514291
  C      -4.476027     -6.426020      1.615199
  C      -5.794603     -6.282257      2.360750
  N      -5.826704     -5.015723      3.100938
  Mo     -4.064621     -4.346915      3.782831
  N      -3.059420     -5.392052      5.149646
  C      -2.348311     -6.593372      4.705240
  C      -3.033468     -7.169343      3.474498
  H      -2.346806     -7.371973      5.489617
  H      -1.285712     -6.370612      4.489638
  H      -3.988133     -7.624861      3.773218
  H      -2.415775     -7.949848      2.994154
  H      -6.612037     -6.314556      1.617695
  H      -5.956355     -7.154235      3.025816
  H      -4.456772     -5.707265      0.784174
  H      -4.354306     -7.442244      1.197045
  H      -1.373266     -3.738344      1.076205
  H      -2.993476     -4.094516      0.445700
  H      -1.310792     -5.626939      2.493906
  H      -1.919245     -6.244252      0.930587
  C      -5.326989      0.725213      1.867089
  C      -3.934708      0.119073      1.857567
  N      -3.951769     -1.191608      2.494790
  C      -2.692202     -1.939995      2.398425
  C      -1.741266     -1.483691      3.520171
  C      -0.294985     -1.891824      3.360910
  F      -0.120892     -3.302264      3.462106
  C      -8.489965     -1.012733      3.594063
  C      -8.568580     -2.533285      3.545118
  N      -7.231338     -3.104464      3.427244
  C      -7.194417     -4.560562      3.352101
  C      -7.834785     -5.305448      4.558365
  C      -7.287556     -4.858195      5.892929
  F      -7.675495     -5.771904      6.905167
  C       0.440365     -4.755049      8.187042
  C      -0.072718     -5.170242      6.806121
  N      -1.207504     -4.356523      6.355457
  C      -2.594031     -4.841119      6.439520
  C      -2.823493     -5.778037      7.634214
  C      -4.281274     -6.171546      7.746743
  F      -4.480073     -6.923779      8.923404
  H      -5.313670      1.735561      1.438322
  H      -5.735118      0.788067      2.897455
  H      -6.010149      0.107846      1.275375
  H      -3.254987      0.777469      2.415894
  H      -3.535667      0.072915      0.812365
  H      -4.684723     -1.769309      2.086123
  H      -2.196195     -1.724081      1.422174
  H      -2.138847     -1.836908      4.482022
  H      -1.741322     -0.379668      3.562083
  H       0.106276     -1.605259      2.376261
  H       0.328670     -1.446841      4.151642
  H      -7.999871     -0.617394      2.690434
  H      -7.908136     -0.685374      4.468405
  H      -9.492001     -0.570303      3.672101
  H      -9.151344     -2.852780      2.664584
  H      -9.125775     -2.896556      4.437698
  H      -6.646216     -2.779478      4.198825
  H      -7.806380     -4.830127      2.467939
  H      -8.926275     -5.173052      4.539993
  H      -7.641639     -6.381607      4.442926
  H      -6.187697     -4.823356      5.882331
  H      -7.668069     -3.872431      6.193385
  H       0.707922     -3.693290      8.184548
  H       1.324283     -5.336425      8.470956
  H      -0.322298     -4.903823      8.958694
  H       0.735483     -5.030599      6.071375
  H      -0.294208     -6.252088      6.806949
  H      -1.048779     -4.047423      5.394886
  H      -3.234937     -3.961851      6.602238
  H      -2.208655     -6.687728      7.575927
  H      -2.528497     -5.244631      8.550062
  H      -4.932612     -5.290127      7.808349
  H      -4.609535     -6.796720      6.905022
  N      -4.545242     -2.950576      4.790738
  N      -4.846473     -1.989410      5.536651
  H      -4.729761     -1.098282      5.011628
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.165387148340
  N      -2.953061     -3.374417      2.456766
  C      -2.361852     -4.143561      1.360986
  C      -2.155490     -5.589273      1.794409
  N      -3.351335     -6.083335      2.516518
  C      -4.476359     -6.425186      1.617042
  C      -5.795431     -6.284306      2.363631
  N      -5.829138     -5.018330      3.104176
  Mo     -4.066676     -4.347711      3.786263
  N      -3.059047     -5.393290      5.151931
  C      -2.347621     -6.593640      4.706079
  C      -3.033751     -7.168826      3.475579
  H      -2.344667     -7.372811      5.489900
  H      -1.285150     -6.370121      4.489313
  H      -3.988221     -7.624867      3.774609
  H      -2.415784     -7.948654      2.994237
  H      -6.614108     -6.317380      1.621030
  H      -5.955132     -7.157544      3.028763
  H      -4.458310     -5.705547      0.786293
  H      -4.352856     -7.441072      1.198485
  H      -1.375108     -3.735117      1.082595
  H      -2.993183     -4.092200      0.449867
  H      -1.312418     -5.624886      2.497739
  H      -1.919116     -6.241117      0.933828
  C      -5.302621      0.762109      1.838659
  C      -3.919245      0.127225      1.842705
  N      -3.955084     -1.185275      2.484905
  C      -2.696787     -1.938387      2.399885
  C      -1.752630     -1.478088      3.523410
  C      -0.304883     -1.884332      3.372278
  F      -0.127508     -3.292925      3.487417
  C      -8.506777     -1.023666      3.597680
  C      -8.580526     -2.544380      3.547234
  N      -7.240578     -3.110747      3.429694
  C      -7.198101     -4.567679      3.355943
  C      -7.833403     -5.315314      4.563063
  C      -7.286557     -4.862424      5.897453
  F      -7.670690     -5.774445      6.911707
  C       0.445192     -4.769704      8.183680
  C      -0.072323     -5.175742      6.800832
  N      -1.207228     -4.357722      6.355557
  C      -2.592889     -4.842639      6.440925
  C      -2.819528     -5.779166      7.635181
  C      -4.276526     -6.171801      7.750796
  F      -4.474477     -6.921388      8.930750
  H      -5.271943      1.769924      1.402947
  H      -5.699738      0.836608      2.860421
  H      -6.006805      0.159276      1.248123
  H      -3.221643      0.773607      2.401544
  H      -3.526241      0.073229      0.801326
  H      -4.694797     -1.760223      2.070642
  H      -2.194765     -1.724210      1.426000
  H      -2.155322     -1.828214      4.486454
  H      -1.754813     -0.374475      3.559024
  H       0.100491     -1.605018      2.385382
  H       0.313431     -1.431587      4.160972
  H      -8.017660     -0.625979      2.695434
  H      -7.925673     -0.695292      4.472369
  H      -9.510457     -0.584801      3.676308
  H      -9.163079     -2.865889      2.666536
  H      -9.135702     -2.909998      4.439183
  H      -6.655686     -2.781920      4.201655
  H      -7.810530     -4.840945      2.472218
  H      -8.926709     -5.188101      4.544499
  H      -7.634706     -6.392242      4.448519
  H      -6.187438     -4.826049      5.886368
  H      -7.669706     -3.875506      6.196076
  H       0.726917     -3.705764      8.182727
  H       1.326883     -5.365945      8.470050
  H      -0.325138     -4.914036      8.954418
  H       0.736159     -5.035292      6.065719
  H      -0.298366     -6.258377      6.797662
  H      -1.051584     -4.047486      5.395800
  H      -3.233172     -3.963426      6.604980
  H      -2.205074     -6.689076      7.575749
  H      -2.522720     -5.245101      8.549631
  H      -4.928765     -5.288377      7.810756
  H      -4.604915     -6.799151      6.909776
  N      -4.544169     -2.951442      4.794109
  N      -4.840254     -1.992905      5.538444
  H      -4.725606     -1.103284      5.015325
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.165280881964
  N      -2.943899     -3.376362      2.469933
  C      -2.351624     -4.146938      1.375238
  C      -2.156280     -5.594034      1.804602
  N      -3.357635     -6.081733      2.519410
  C      -4.478070     -6.415367      1.613070
  C      -5.799268     -6.268535      2.353322
  N      -5.830012     -5.005565      3.097985
  Mo     -4.067479     -4.347333      3.791470
  N      -3.070448     -5.399996      5.158754
  C      -2.367581     -6.604971      4.710072
  C      -3.052944     -7.171088      3.475765
  H      -2.374313     -7.386584      5.489854
  H      -1.302816     -6.390935      4.497175
  H      -4.011534     -7.618722      3.770164
  H      -2.440458     -7.955009      2.994293
  H      -6.614079     -6.294574      1.607245
  H      -5.967169     -7.142550      3.014050
  H      -4.451651     -5.695115      0.784377
  H      -4.357418     -7.430742      1.193002
  H      -1.362288     -3.744352      1.103031
  H      -2.976926     -4.089529      0.461676
  H      -1.317914     -5.636867      2.511366
  H      -1.919743     -6.245015      0.943305
  C      -5.282566      0.752632      1.802118
  C      -3.901401      0.111277      1.821750
  N      -3.942734     -1.184235      2.484359
  C      -2.684655     -1.939213      2.411170
  C      -1.745721     -1.475127      3.538602
  C      -0.297731     -1.863656      3.386429
  F      -0.105458     -3.266630      3.500267
  C      -8.538661     -1.025361      3.620668
  C      -8.598307     -2.542251      3.548192
  N      -7.249441     -3.099962      3.429362
  C      -7.199365     -4.556485      3.351326
  C      -7.831251     -5.308869      4.556354
  C      -7.281147     -4.861326      5.894072
  F      -7.656964     -5.782734      6.903027
  C       0.449912     -4.749757      8.166564
  C      -0.072634     -5.159960      6.789747
  N      -1.217975     -4.352783      6.354878
  C      -2.598872     -4.852543      6.447155
  C      -2.808791     -5.799088      7.636794
  C      -4.264244     -6.195467      7.765288
  F      -4.448719     -6.961243      8.939139
  H      -5.242222      1.756065      1.351144
  H      -5.678970      0.840791      2.822771
  H      -5.995899      0.144850      1.214301
  H      -3.198000      0.758965      2.366416
  H      -3.510366      0.036409      0.788183
  H      -4.684034     -1.762956      2.080881
  H      -2.177128     -1.728574      1.439455
  H      -2.142217     -1.832187      4.499212
  H      -1.759693     -0.374563      3.578693
  H       0.100385     -1.580468      2.399988
  H       0.317204     -1.405008      4.174047
  H      -8.049028     -0.615324      2.729090
  H      -7.961090     -0.701895      4.502027
  H      -9.551269     -0.595982      3.699976
  H      -9.178113     -2.857811      2.662273
  H      -9.155227     -2.919236      4.430806
  H      -6.664624     -2.770604      4.204645
  H      -7.811820     -4.830303      2.467340
  H      -8.926173     -5.182225      4.539353
  H      -7.631623     -6.386527      4.436186
  H      -6.181653     -4.821282      5.880900
  H      -7.669568     -3.877650      6.201590
  H       0.708308     -3.683976      8.173097
  H       1.341739     -5.326716      8.434887
  H      -0.302257     -4.912781      8.943870
  H       0.726016     -5.008117      6.049353
  H      -0.285070     -6.244503      6.784483
  H      -1.072292     -4.047892      5.392929
  H      -3.244470     -3.979042      6.621402
  H      -2.192230     -6.706540      7.562204
  H      -2.501963     -5.271138      8.551175
  H      -4.917811     -5.312453      7.844363
  H      -4.601399     -6.811075      6.918512
  N      -4.539025     -2.953688      4.803229
  N      -4.832946     -1.993872      5.546068
  H      -4.743478     -1.105135      5.015670
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.165510996042
  N      -2.943619     -3.376242      2.466230
  C      -2.353355     -4.146308      1.369644
  C      -2.156214     -5.593395      1.799914
  N      -3.356691     -6.082519      2.517226
  C      -4.478392     -6.420160      1.611796
  C      -5.799973     -6.272376      2.352068
  N      -5.830019     -5.006755      3.092711
  Mo     -4.067081     -4.347539      3.787768
  N      -3.069814     -5.397098      5.157409
  C      -2.363879     -6.600507      4.709952
  C      -3.049546     -7.169951      3.476494
  H      -2.367955     -7.382018      5.490725
  H      -1.299727     -6.383529      4.496099
  H      -4.007832     -7.618893      3.772410
  H      -2.436193     -7.954098      2.996586
  H      -6.616018     -6.301364      1.605683
  H      -5.967388     -7.144995      3.016441
  H      -4.453073     -5.702532      0.779681
  H      -4.357376     -7.437002      1.195338
  H      -1.364114     -3.743088      1.095017
  H      -2.981144     -4.089161      0.456879
  H      -1.316003     -5.635161      2.505707
  H      -1.920626     -6.244459      0.938251
  C      -5.288913      0.751590      1.816493
  C      -3.905295      0.117880      1.827063
  N      -3.941425     -1.183215      2.489169
  C      -2.683331     -1.938454      2.411537
  C      -1.740808     -1.479782      3.540699
  C      -0.290828     -1.877413      3.390638
  F      -0.106570     -3.283927      3.509749
  C      -8.536376     -1.025307      3.614055
  C      -8.594884     -2.546841      3.552671
  N      -7.249108     -3.100909      3.422160
  C      -7.199132     -4.558076      3.348765
  C      -7.828174     -5.307413      4.557779
  C      -7.272882     -4.861220      5.891454
  F      -7.646147     -5.782687      6.898394
  C       0.442603     -4.754808      8.167145
  C      -0.078085     -5.155824      6.787497
  N      -1.223191     -4.343833      6.355945
  C      -2.602815     -4.846980      6.445920
  C      -2.810977     -5.792272      7.636491
  C      -4.265788     -6.188389      7.767653
  F      -4.446788     -6.958890      8.937424
  H      -5.258699      1.748693      1.361192
  H      -5.681247      0.844734      2.838152
  H      -5.998053      0.137524      1.241065
  H      -3.203369      0.771449      2.372762
  H      -3.516246      0.046865      0.786585
  H      -4.683627     -1.764054      2.086006
  H      -2.177245     -1.724806      1.440016
  H      -2.141115     -1.838495      4.500796
  H      -1.749918     -0.376170      3.581486
  H       0.109769     -1.597594      2.402890
  H       0.328555     -1.420045      4.176833
  H      -8.064607     -0.615906      2.713477
  H      -7.944952     -0.693256      4.483424
  H      -9.545547     -0.600217      3.706601
  H      -9.185444     -2.870240      2.675785
  H      -9.138301     -2.922733      4.443575
  H      -6.657655     -2.767885      4.189726
  H      -7.814405     -4.834817      2.467555
  H      -8.921649     -5.178460      4.545165
  H      -7.632098     -6.385175      4.438227
  H      -6.175612     -4.822356      5.874824
  H      -7.656412     -3.878748      6.200952
  H       0.714661     -3.688141      8.172797
  H       1.331927     -5.347293      8.441137
  H      -0.321724     -4.911667      8.943265
  H       0.723694     -5.003433      6.047329
  H      -0.294053     -6.239816      6.779267
  H      -1.077626     -4.037830      5.393789
  H      -3.251273     -3.974894      6.618359
  H      -2.194005     -6.699689      7.560589
  H      -2.502592     -5.264037      8.550384
  H      -4.917613     -5.305779      7.853462
  H      -4.606521     -6.799728      6.919319
  N      -4.541594     -2.951418      4.795818
  N      -4.839524     -1.986697      5.535211
  H      -4.747214     -1.099116      5.000391
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.165588908091
  N      -2.957260     -3.369517      2.460628
  C      -2.365088     -4.138115      1.365219
  C      -2.151596     -5.582443      1.800154
  N      -3.345213     -6.080431      2.523125
  C      -4.468355     -6.429874      1.624230
  C      -5.788687     -6.290338      2.369380
  N      -5.826066     -5.022453      3.105895
  Mo     -4.065965     -4.347051      3.791744
  N      -3.049962     -5.383471      5.157814
  C      -2.335756     -6.582279      4.711980
  C      -3.023070     -7.162439      3.484669
  H      -2.327583     -7.360208      5.497125
  H      -1.274931     -6.355312      4.491035
  H      -3.976057     -7.619950      3.786901
  H      -2.403969     -7.942223      3.004551
  H      -6.606806     -6.327621      1.626501
  H      -5.946561     -7.162204      3.036793
  H      -4.452300     -5.714055      0.790091
  H      -4.340434     -7.447202      1.210553
  H      -1.380833     -3.725540      1.083064
  H      -2.999372     -4.091335      0.455676
  H      -1.307702     -5.613606      2.502772
  H      -1.913293     -6.234179      0.940105
  C      -5.315162      0.767689      1.849861
  C      -3.933971      0.127466      1.839603
  N      -3.964456     -1.183745      2.488469
  C      -2.705938     -1.933940      2.400336
  C      -1.762218     -1.468698      3.519413
  C      -0.313706     -1.874369      3.367291
  F      -0.133788     -3.280382      3.508466
  C      -8.503897     -1.026959      3.567080
  C      -8.578314     -2.548507      3.532321
  N      -7.239085     -3.116112      3.419311
  C      -7.195559     -4.572990      3.356245
  C      -7.829336     -5.313855      4.568144
  C      -7.282340     -4.853702      5.900128
  F      -7.678548     -5.752761      6.922596
  C       0.459842     -4.835952      8.180125
  C      -0.071800     -5.195302      6.789717
  N      -1.201083     -4.350953      6.375297
  C      -2.588794     -4.833866      6.448949
  C      -2.823654     -5.769499      7.642400
  C      -4.283890     -6.152446      7.755840
  F      -4.487085     -6.906269      8.930822
  H      -5.289581      1.776387      1.410626
  H      -5.697005      0.846336      2.876496
  H      -6.027042      0.164420      1.271039
  H      -3.228120      0.775388      2.388459
  H      -3.554284      0.068648      0.792614
  H      -4.706506     -1.761820      2.084147
  H      -2.207138     -1.719392      1.424791
  H      -2.163165     -1.816936      4.485816
  H      -1.767933     -0.365299      3.549852
  H       0.085106     -1.611464      2.371811
  H       0.309112     -1.406942      4.143131
  H      -8.017512     -0.638492      2.656654
  H      -7.920391     -0.691726      4.437110
  H      -9.506340     -0.585359      3.645986
  H      -9.160000     -2.877367      2.654489
  H      -9.133247     -2.905929      4.429343
  H      -6.656205     -2.781406      4.189041
  H      -7.807927     -4.853050      2.475012
  H      -8.922709     -5.186788      4.550097
  H      -7.630540     -6.391364      4.459043
  H      -6.182427     -4.827172      5.891899
  H      -7.657804     -3.859534      6.187718
  H       0.754274     -3.775358      8.209705
  H       1.337254     -5.450975      8.441067
  H      -0.306212     -4.995619      8.952523
  H       0.733514     -5.043713      6.053156
  H      -0.311416     -6.274732      6.757816
  H      -1.047655     -4.022430      5.420811
  H      -3.226624     -3.952457      6.609036
  H      -2.214631     -6.682742      7.581181
  H      -2.523039     -5.238527      8.558495
  H      -4.929100     -5.264819      7.821976
  H      -4.618137     -6.771682      6.909935
  N      -4.551338     -2.949774      4.794667
  N      -4.855045     -1.986207      5.526544
  H      -4.716830     -1.102249      5.002431
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.165793018533
  N      -2.955498     -3.367954      2.463992
  C      -2.363881     -4.136372      1.367735
  C      -2.151329     -5.580803      1.801792
  N      -3.345628     -6.078319      2.523975
  C      -4.467266     -6.428434      1.623381
  C      -5.788626     -6.287437      2.366366
  N      -5.826024     -5.019203      3.101936
  Mo     -4.066356     -4.345963      3.792487
  N      -3.051501     -5.381222      5.160050
  C      -2.338207     -6.580549      4.713700
  C      -3.025399     -7.160117      3.486085
  H      -2.330973     -7.358986      5.498054
  H      -1.277262     -6.354718      4.492883
  H      -3.979093     -7.615961      3.788019
  H      -2.407302     -7.941058      3.006642
  H      -6.606000     -6.324763      1.622360
  H      -5.948032     -7.158875      3.034201
  H      -4.449596     -5.713993      0.788162
  H      -4.338815     -7.446281      1.211394
  H      -1.379559     -3.724686      1.085711
  H      -2.997886     -4.088483      0.458339
  H      -1.307896     -5.612825      2.504728
  H      -1.912988     -6.232107      0.941380
  C      -5.308880      0.765964      1.843424
  C      -3.927394      0.126736      1.836622
  N      -3.958216     -1.177218      2.495715
  C      -2.700681     -1.931406      2.406909
  C      -1.751599     -1.470142      3.526554
  C      -0.303623     -1.873706      3.367602
  F      -0.122409     -3.279251      3.506836
  C      -8.525097     -1.034346      3.569168
  C      -8.589484     -2.555611      3.530200
  N      -7.245717     -3.114837      3.414428
  C      -7.196218     -4.571990      3.353428
  C      -7.826483     -5.312409      4.567229
  C      -7.276375     -4.852043      5.897920
  F      -7.670915     -5.751158      6.919359
  C       0.460953     -4.848884      8.174280
  C      -0.074441     -5.193048      6.782340
  N      -1.205123     -4.344009      6.380541
  C      -2.591485     -4.831824      6.451725
  C      -2.823313     -5.769278      7.644235
  C      -4.283733     -6.145110      7.766766
  F      -4.484454     -6.905598      8.939272
  H      -5.281593      1.768377      1.395224
  H      -5.689956      0.852846      2.869748
  H      -6.024350      0.157980      1.270190
  H      -3.218567      0.777236      2.376627
  H      -3.550452      0.058028      0.791125
  H      -4.703685     -1.756958      2.097666
  H      -2.202362     -1.716689      1.431327
  H      -2.147119     -1.823999      4.491253
  H      -1.758416     -0.366371      3.563247
  H       0.087319     -1.609996      2.370986
  H       0.325246     -1.405789      4.139678
  H      -8.047423     -0.640009      2.660170
  H      -7.937592     -0.696043      4.435802
  H      -9.530917     -0.601642      3.654329
  H      -9.172781     -2.887517      2.653734
  H      -9.139743     -2.917781      4.425921
  H      -6.662299     -2.776102      4.183540
  H      -7.809450     -4.855894      2.473578
  H      -8.920025     -5.185705      4.551720
  H      -7.627809     -6.390158      4.457756
  H      -6.177189     -4.826521      5.888285
  H      -7.650120     -3.858293      6.186654
  H       0.753102     -3.789011      8.216396
  H       1.339981     -5.464927      8.423024
  H      -0.300540     -5.019500      8.948100
  H       0.728085     -5.033458      6.044664
  H      -0.313764     -6.271645      6.739795
  H      -1.055203     -4.011087      5.427135
  H      -3.230800     -3.951332      6.613014
  H      -2.218303     -6.685505      7.577604
  H      -2.514773     -5.241113      8.557679
  H      -4.923130     -5.252854      7.841829
  H      -4.626767     -6.756684      6.920430
  N      -4.552530     -2.949083      4.794654
  N      -4.859823     -1.982276      5.522561
  H      -4.722733     -1.099396      4.993569
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.165997297256
  N      -2.944672     -3.367495      2.481127
  C      -2.352428     -4.137534      1.385579
  C      -2.147960     -5.582783      1.816882
  N      -3.347439     -6.075439      2.531931
  C      -4.462900     -6.422888      1.623577
  C      -5.787951     -6.273383      2.356655
  N      -5.822885     -5.005830      3.091919
  Mo     -4.064717     -4.344811      3.800997
  N      -3.058134     -5.380656      5.172790
  C      -2.352231     -6.584000      4.723984
  C      -3.039590     -7.158028      3.494562
  H      -2.352436     -7.364706      5.504705
  H      -1.289855     -6.366085      4.504805
  H      -3.997513     -7.604443      3.793741
  H      -2.427472     -7.944793      3.017304
  H      -6.599899     -6.305788      1.607248
  H      -5.957525     -7.143460      3.022619
  H      -4.435733     -5.712363      0.786266
  H      -4.335463     -7.442227      1.215800
  H      -1.366691     -3.729954      1.107667
  H      -2.982082     -4.085622      0.474555
  H      -1.309069     -5.619834      2.523543
  H      -1.908451     -6.233507      0.956113
  C      -5.312549      0.743682      1.822205
  C      -3.930205      0.107172      1.812529
  N      -3.952677     -1.179368      2.501887
  C      -2.693063     -1.929639      2.420045
  C      -1.748688     -1.459462      3.540404
  C      -0.298403     -1.850711      3.382779
  F      -0.104087     -3.249725      3.547845
  C      -8.547285     -1.028090      3.562006
  C      -8.597942     -2.549939      3.522565
  N      -7.248873     -3.101747      3.399113
  C      -7.192677     -4.559671      3.346900
  C      -7.815709     -5.296357      4.566352
  C      -7.255485     -4.839052      5.895176
  F      -7.648016     -5.739023      6.916202
  C       0.468529     -4.876247      8.151633
  C      -0.080574     -5.181645      6.760785
  N      -1.219867     -4.324123      6.399449
  C      -2.599679     -4.833950      6.465688
  C      -2.814392     -5.783535      7.651297
  C      -4.273241     -6.168845      7.781742
  F      -4.453570     -6.960482      8.935601
  H      -5.290769      1.733389      1.346325
  H      -5.680303      0.856705      2.852689
  H      -6.037137      0.118124      1.275475
  H      -3.213741      0.769875      2.326754
  H      -3.566085      0.013027      0.764832
  H      -4.699498     -1.770729      2.124403
  H      -2.193710     -1.716635      1.445077
  H      -2.140417     -1.816311      4.505845
  H      -1.767556     -0.356746      3.574232
  H       0.083367     -1.601263      2.378953
  H       0.330978     -1.363847      4.141698
  H      -8.084803     -0.630547      2.649853
  H      -7.949935     -0.682102      4.422685
  H      -9.558973     -0.604396      3.658586
  H      -9.186634     -2.887958      2.649952
  H      -9.139936     -2.914224      4.420193
  H      -6.660960     -2.755091      4.163739
  H      -7.808775     -4.851568      2.471323
  H      -8.909646     -5.166315      4.557578
  H      -7.620985     -6.375791      4.455251
  H      -6.156879     -4.819828      5.880984
  H      -7.623402     -3.844169      6.188048
  H       0.755583     -3.817068      8.223182
  H       1.354037     -5.496965      8.364697
  H      -0.280380     -5.074944      8.932558
  H       0.710842     -4.997228      6.017237
  H      -0.314866     -6.258431      6.690526
  H      -1.084096     -3.979852      5.448067
  H      -3.248035     -3.961649      6.634759
  H      -2.202973     -6.693289      7.564037
  H      -2.497428     -5.264109      8.570215
  H      -4.916883     -5.281763      7.893417
  H      -4.626816     -6.756776      6.917106
  N      -4.552681     -2.948514      4.800452
  N      -4.867972     -1.976199      5.524018
  H      -4.747267     -1.097572      4.985619
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.166173925788
  N      -2.947808     -3.360697      2.485191
  C      -2.354661     -4.128472      1.388438
  C      -2.142037     -5.572455      1.821008
  N      -3.339687     -6.070502      2.537006
  C      -4.453005     -6.426518      1.628118
  C      -5.780503     -6.279020      2.358822
  N      -5.819582     -5.008779      3.089337
  Mo     -4.064117     -4.343513      3.804186
  N      -3.050301     -5.369487      5.177807
  C      -2.340101     -6.570673      4.729774
  C      -3.026819     -7.150091      3.502764
  H      -2.334742     -7.350706      5.511746
  H      -1.279422     -6.348149      4.507614
  H      -3.983285     -7.599203      3.804481
  H      -2.412348     -7.936358      3.027434
  H      -6.592060     -6.316669      1.608115
  H      -5.948275     -7.147962      3.028077
  H      -4.427467     -5.719652      0.786980
  H      -4.320029     -7.447274      1.225687
  H      -1.371388     -3.716034      1.106254
  H      -2.988083     -4.080469      0.479168
  H      -1.301897     -5.604508      2.527269
  H      -1.899759     -6.222495      0.960610
  C      -5.322050      0.748483      1.826705
  C      -3.942305      0.106571      1.805239
  N      -3.958455     -1.171073      2.509575
  C      -2.698719     -1.922164      2.424963
  C      -1.751063     -1.451114      3.543704
  C      -0.300903     -1.844766      3.385336
  F      -0.108479     -3.242005      3.566993
  C      -8.556594     -1.039810      3.533877
  C      -8.601779     -2.561508      3.508526
  N      -7.251012     -3.107230      3.385112
  C      -7.190313     -4.565003      3.344328
  C      -7.809153     -5.293581      4.570484
  C      -7.243915     -4.832171      5.894546
  F      -7.646482     -5.720963      6.919525
  C       0.482553     -4.956173      8.138380
  C      -0.082261     -5.198929      6.740808
  N      -1.216448     -4.314419      6.422485
  C      -2.598849     -4.823590      6.474571
  C      -2.823408     -5.774303      7.659571
  C      -4.287096     -6.128739      7.807515
  F      -4.476431     -6.937032      8.951504
  H      -5.305167      1.731736      1.339220
  H      -5.674434      0.874660      2.859892
  H      -6.055428      0.119204      1.298661
  H      -3.216404      0.771880      2.300341
  H      -3.594246     -0.002366      0.755005
  H      -4.708411     -1.766551      2.144961
  H      -2.202051     -1.708377      1.448913
  H      -2.140863     -1.808225      4.509337
  H      -1.770551     -0.347865      3.577310
  H       0.074054     -1.606826      2.376749
  H       0.335435     -1.349998      4.134808
  H      -8.107212     -0.646967      2.613958
  H      -7.950862     -0.684663      4.383011
  H      -9.567481     -0.620934      3.639671
  H      -9.192466     -2.910208      2.642294
  H      -9.137364     -2.920685      4.411444
  H      -6.664855     -2.753136      4.147130
  H      -7.807661     -4.865597      2.472822
  H      -8.902192     -5.161563      4.566372
  H      -7.617770     -6.373155      4.463547
  H      -6.145266     -4.822943      5.881008
  H      -7.600778     -3.833174      6.180223
  H       0.777281     -3.904478      8.254044
  H       1.365074     -5.589127      8.312556
  H      -0.255811     -5.184779      8.918588
  H       0.705199     -4.993343      5.998280
  H      -0.329226     -6.269477      6.629702
  H      -1.085907     -3.943839      5.479811
  H      -3.244978     -3.947305      6.639022
  H      -2.231267     -6.698186      7.565915
  H      -2.486636     -5.263461      8.571016
  H      -4.903789     -5.226757      7.938495
  H      -4.666425     -6.691417      6.945705
  N      -4.559966     -2.947208      4.799205
  N      -4.884206     -1.974327      5.514237
  H      -4.743113     -1.098483      4.974057
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.166269124627
  N      -2.956947     -3.354123      2.483701
  C      -2.363267     -4.120840      1.387093
  C      -2.139569     -5.562148      1.823386
  N      -3.332492     -6.065722      2.543411
  C      -4.445787     -6.430579      1.637875
  C      -5.773283     -6.288038      2.370371
  N      -5.817401     -5.016029      3.097250
  Mo     -4.064436     -4.340342      3.808424
  N      -3.036847     -5.355035      5.181481
  C      -2.321356     -6.553025      4.733756
  C      -3.010400     -7.140810      3.511613
  H      -2.306394     -7.330421      5.519153
  H      -1.263319     -6.323223      4.504802
  H      -3.963635     -7.594604      3.818710
  H      -2.392873     -7.924961      3.036603
  H      -6.585658     -6.331599      1.620942
  H      -5.935623     -7.155944      3.042432
  H      -4.425362     -5.725797      0.794666
  H      -4.307637     -7.451816      1.238490
  H      -1.383586     -3.702627      1.099459
  H      -3.001180     -4.079878      0.480296
  H      -1.297225     -5.586495      2.527729
  H      -1.895291     -6.212811      0.964221
  C      -5.335933      0.757053      1.838773
  C      -3.956950      0.114380      1.809614
  N      -3.969445     -1.161727      2.518349
  C      -2.709973     -1.915724      2.423648
  C      -1.750147     -1.445785      3.534461
  C      -0.302827     -1.848688      3.364192
  F      -0.117180     -3.246938      3.551383
  C      -8.556009     -1.048579      3.500526
  C      -8.601405     -2.570138      3.494094
  N      -7.250556     -3.115664      3.380798
  C      -7.188703     -4.573567      3.349916
  C      -7.806165     -5.293660      4.581348
  C      -7.242204     -4.817685      5.900858
  F      -7.661530     -5.683700      6.940832
  C       0.485478     -5.033158      8.145575
  C      -0.084902     -5.217428      6.738043
  N      -1.207651     -4.308232      6.448815
  C      -2.592223     -4.809151      6.481922
  C      -2.829766     -5.752810      7.666376
  C      -4.290981     -6.116775      7.794903
  F      -4.480982     -6.915276      8.941757
  H      -5.318945      1.737846      1.348915
  H      -5.682798      0.885655      2.873649
  H      -6.074928      0.128326      1.316065
  H      -3.225558      0.780506      2.297753
  H      -3.616283      0.002262      0.756089
  H      -4.723025     -1.757387      2.159157
  H      -2.220429     -1.701457      1.443904
  H      -2.133758     -1.799314      4.502007
  H      -1.763408     -0.341002      3.568487
  H       0.061551     -1.619086      2.351502
  H       0.345935     -1.351884      4.103610
  H      -8.108449     -0.666008      2.574014
  H      -7.949818     -0.685082      4.343559
  H      -9.565063     -0.628315      3.604371
  H      -9.188277     -2.929322      2.630856
  H      -9.138375     -2.919125      4.401255
  H      -6.671368     -2.756543      4.144422
  H      -7.805993     -4.880762      2.480849
  H      -8.899450     -5.162756      4.576388
  H      -7.612981     -6.373840      4.483867
  H      -6.142900     -4.822754      5.890942
  H      -7.588194     -3.807262      6.166998
  H       0.796320     -3.991627      8.298561
  H       1.359318     -5.683417      8.296512
  H      -0.254237     -5.280326      8.918380
  H       0.705435     -4.997888      6.002482
  H      -0.347280     -6.279147      6.590787
  H      -1.073715     -3.908945      5.517183
  H      -3.233620     -3.930419      6.638933
  H      -2.230737     -6.671511      7.582058
  H      -2.509015     -5.236440      8.584168
  H      -4.920742     -5.218925      7.915396
  H      -4.654164     -6.692021      6.925731
  N      -4.568907     -2.943560      4.799151
  N      -4.901160     -1.970598      5.506670
  H      -4.731643     -1.094897      4.970223
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.166417625480
  N      -2.951044     -3.356927      2.487320
  C      -2.355495     -4.123774      1.392123
  C      -2.136418     -5.565870      1.826805
  N      -3.332321     -6.066775      2.542880
  C      -4.445006     -6.425371      1.634825
  C      -5.773260     -6.280620      2.365642
  N      -5.814934     -5.011731      3.096974
  Mo     -4.060885     -4.342145      3.810412
  N      -3.037495     -5.360352      5.183313
  C      -2.326050     -6.560070      4.732992
  C      -3.016309     -7.143908      3.509564
  H      -2.313422     -7.338586      5.516786
  H      -1.267388     -6.333554      4.503684
  H      -3.971525     -7.593737      3.815153
  H      -2.401553     -7.930021      3.034210
  H      -6.583695     -6.318348      1.614872
  H      -5.939910     -7.149811      3.033764
  H      -4.420917     -5.718542      0.793884
  H      -4.309265     -7.445714      1.232545
  H      -1.374607     -3.706986      1.108159
  H      -2.990238     -4.080611      0.483710
  H      -1.296512     -5.593217      2.533219
  H      -1.891159     -6.216054      0.967593
  C      -5.345048      0.749550      1.832247
  C      -3.968402      0.101904      1.794778
  N      -3.975245     -1.172764      2.510230
  C      -2.712339     -1.918957      2.420506
  C      -1.761808     -1.436432      3.529983
  C      -0.312416     -1.836423      3.369452
  F      -0.121610     -3.231475      3.573497
  C      -8.542667     -1.037220      3.497628
  C      -8.591960     -2.559518      3.498928
  N      -7.243473     -3.109963      3.382819
  C      -7.184898     -4.567794      3.352857
  C      -7.800067     -5.287171      4.585667
  C      -7.230681     -4.814040      5.903779
  F      -7.648957     -5.680411      6.944725
  C       0.481705     -5.032749      8.150824
  C      -0.083540     -5.210159      6.740533
  N      -1.211297     -4.306390      6.453931
  C      -2.593678     -4.815503      6.484755
  C      -2.827580     -5.766419      7.666445
  C      -4.289610     -6.135787      7.795868
  F      -4.474000     -6.953507      8.930972
  H      -5.333241      1.729260      1.334522
  H      -5.680150      0.887429      2.869574
  H      -6.088079      0.117987      1.321833
  H      -3.233424      0.770282      2.275180
  H      -3.636416     -0.015599      0.738231
  H      -4.724936     -1.774154      2.154311
  H      -2.222112     -1.706139      1.440838
  H      -2.151445     -1.780879      4.500977
  H      -1.779271     -0.332304      3.551597
  H       0.059259     -1.617185      2.354567
  H       0.327137     -1.329042      4.106623
  H      -8.096121     -0.660921      2.565758
  H      -7.933534     -0.671675      4.338588
  H      -9.550521     -0.611801      3.602189
  H      -9.181685     -2.920382      2.638492
  H      -9.127571     -2.902829      4.410399
  H      -6.662289     -2.752572      4.144684
  H      -7.804690     -4.873872      2.485661
  H      -8.892983     -5.153374      4.584529
  H      -7.610420     -6.367762      4.486538
  H      -6.131275     -4.821621      5.890909
  H      -7.573835     -3.802830      6.172107
  H       0.788102     -3.990462      8.310308
  H       1.358950     -5.681023      8.300082
  H      -0.259722     -5.288542      8.920932
  H       0.707625     -4.980417      6.008558
  H      -0.338377     -6.271915      6.585695
  H      -1.080078     -3.900632      5.523954
  H      -3.239767     -3.940287      6.643881
  H      -2.226184     -6.683328      7.577064
  H      -2.505769     -5.254760      8.586439
  H      -4.920121     -5.243171      7.932761
  H      -4.656792     -6.696695      6.921230
  N      -4.564127     -2.945120      4.800964
  N      -4.895519     -1.971378      5.508098
  H      -4.749920     -1.095483      4.968015
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.166534835887
  N      -2.946509     -3.357651      2.489654
  C      -2.350786     -4.123790      1.393930
  C      -2.133990     -5.566425      1.828061
  N      -3.331536     -6.066065      2.543172
  C      -4.445906     -6.421688      1.634900
  C      -5.773812     -6.276883      2.366812
  N      -5.812565     -5.008315      3.099562
  Mo     -4.057436     -4.341905      3.812606
  N      -3.036753     -5.361945      5.185735
  C      -2.326509     -6.561581      4.733788
  C      -3.017959     -7.144093      3.510186
  H      -2.312928     -7.340855      5.516783
  H      -1.268340     -6.335206      4.503108
  H      -3.974160     -7.592462      3.815528
  H      -2.404318     -7.931383      3.035323
  H      -6.585389     -6.313049      1.615474
  H      -5.941256     -7.147124      3.035101
  H      -4.421442     -5.713073      0.794572
  H      -4.312292     -7.441755      1.230800
  H      -1.368791     -3.707307      1.110786
  H      -2.985369     -4.079152      0.484683
  H      -1.294368     -5.595095      2.535423
  H      -1.888684     -6.216526      0.968631
  C      -5.348463      0.743875      1.819155
  C      -3.974531      0.091253      1.776485
  N      -3.979160     -1.177917      2.502374
  C      -2.713417     -1.919196      2.419430
  C      -1.771581     -1.429453      3.531375
  C      -0.320820     -1.826575      3.383675
  F      -0.126814     -3.219170      3.596001
  C      -8.541083     -1.031288      3.491923
  C      -8.589264     -2.553116      3.500421
  N      -7.240325     -3.104029      3.384028
  C      -7.181700     -4.562957      3.357747
  C      -7.793366     -5.279395      4.594247
  C      -7.217358     -4.806235      5.909185
  F      -7.635755     -5.668909      6.952723
  C       0.479234     -5.043258      8.149580
  C      -0.084705     -5.207412      6.739396
  N      -1.215176     -4.303931      6.462989
  C      -2.596241     -4.817668      6.488605
  C      -2.827685     -5.775009      7.666309
  C      -4.287646     -6.156741      7.792013
  F      -4.463055     -6.993959      8.914404
  H      -5.338601      1.720463      1.311150
  H      -5.674086      0.893193      2.859008
  H      -6.096500      0.109385      1.321412
  H      -3.234855      0.761301      2.247235
  H      -3.649913     -0.034937      0.718500
  H      -4.725509     -1.784237      2.150114
  H      -2.220695     -1.705886      1.441237
  H      -2.168078     -1.767713      4.502746
  H      -1.791204     -0.326535      3.544642
  H       0.060103     -1.611034      2.370311
  H       0.308980     -1.314319      4.124532
  H      -8.098048     -0.659471      2.556385
  H      -7.928918     -0.661438      4.328921
  H      -9.549258     -0.605571      3.598233
  H      -9.180349     -2.918464      2.643042
  H      -9.123308     -2.891770      4.414664
  H      -6.658988     -2.745102      4.146029
  H      -7.804271     -4.870823      2.492841
  H      -8.886021     -5.142853      4.597581
  H      -7.606943     -6.360590      4.495588
  H      -6.117763     -4.819039      5.892967
  H      -7.554454     -3.794032      6.177268
  H       0.784430     -4.000992      8.320096
  H       1.358132     -5.692845      8.289984
  H      -0.261684     -5.308633      8.917258
  H       0.706640     -4.967664      6.011003
  H      -0.336059     -6.269169      6.572283
  H      -1.085065     -3.884009      5.540054
  H      -3.246410     -3.944883      6.647918
  H      -2.220236     -6.687473      7.574228
  H      -2.510349     -5.265971      8.589327
  H      -4.924481     -5.272731      7.943874
  H      -4.653124     -6.706615      6.910533
  N      -4.558864     -2.942094      4.801040
  N      -4.887928     -1.967063      5.506221
  H      -4.762597     -1.093114      4.962029
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.166719329306
  N      -2.938068     -3.358702      2.493132
  C      -2.337505     -4.125021      1.400917
  C      -2.129232     -5.568898      1.833000
  N      -3.331290     -6.063132      2.542138
  C      -4.445876     -6.406435      1.631347
  C      -5.773016     -6.259508      2.360990
  N      -5.808001     -4.998923      3.106674
  Mo     -4.050654     -4.340189      3.816237
  N      -3.036233     -5.366016      5.188654
  C      -2.331777     -6.566945      4.731847
  C      -3.026678     -7.144026      3.507530
  H      -2.318159     -7.347894      5.512001
  H      -1.274199     -6.343733      4.498086
  H      -3.985354     -7.586278      3.811108
  H      -2.417365     -7.934675      3.032764
  H      -6.579486     -6.282354      1.607843
  H      -5.947917     -7.133833      3.017541
  H      -4.415894     -5.691575      0.798440
  H      -4.317852     -7.423802      1.218429
  H      -1.353251     -3.711309      1.126296
  H      -2.964388     -4.076663      0.487847
  H      -1.294119     -5.602231      2.544080
  H      -1.882298     -6.219263      0.974200
  C      -5.353181      0.735660      1.781643
  C      -3.985675      0.070567      1.731852
  N      -3.988307     -1.186387      2.479958
  C      -2.716575     -1.919596      2.412727
  C      -1.789580     -1.413366      3.527001
  C      -0.336861     -1.809314      3.402548
  F      -0.141760     -3.199943      3.625198
  C      -8.541791     -1.023888      3.489076
  C      -8.582946     -2.546770      3.519613
  N      -7.233752     -3.093584      3.396514
  C      -7.175475     -4.552364      3.371565
  C      -7.778834     -5.264600      4.614180
  C      -7.188978     -4.789262      5.922362
  F      -7.608359     -5.641026      6.974336
  C       0.464056     -5.063646      8.161371
  C      -0.088437     -5.197983      6.745756
  N      -1.225686     -4.300595      6.485869
  C      -2.601193     -4.825133      6.495693
  C      -2.825629     -5.796374      7.662930
  C      -4.277660     -6.207719      7.781325
  F      -4.432341     -7.080973      8.882879
  H      -5.344311      1.700365      1.249995
  H      -5.659994      0.913238      2.822020
  H      -6.113524      0.097422      1.311363
  H      -3.235205      0.742534      2.182705
  H      -3.675383     -0.074876      0.671949
  H      -4.728736     -1.802128      2.133469
  H      -2.218154     -1.708578      1.436953
  H      -2.199020     -1.735465      4.499435
  H      -1.809457     -0.311305      3.521965
  H       0.062806     -1.598764      2.394388
  H       0.276164     -1.291124      4.152310
  H      -8.110957     -0.663776      2.542957
  H      -7.921862     -0.637924      4.315143
  H      -9.551609     -0.600370      3.599014
  H      -9.180875     -2.927354      2.673635
  H      -9.106436     -2.875627      4.443060
  H      -6.651299     -2.735320      4.156636
  H      -7.804512     -4.859760      2.512102
  H      -8.871155     -5.123315      4.627295
  H      -7.597947     -6.346618      4.516111
  H      -6.088850     -4.813874      5.898873
  H      -7.513610     -3.772889      6.187151
  H       0.760285     -4.023191      8.359549
  H       1.347665     -5.710079      8.289062
  H      -0.279128     -5.353787      8.917980
  H       0.705726     -4.932397      6.030239
  H      -0.326767     -6.258287      6.548867
  H      -1.094650     -3.844114      5.581599
  H      -3.259310     -3.959178      6.657447
  H      -2.203789     -6.698486      7.567115
  H      -2.520435     -5.290900      8.590111
  H      -4.932673     -5.341200      7.957321
  H      -4.634210     -6.741483      6.888584
  N      -4.548280     -2.936483      4.801425
  N      -4.874253     -1.957776      5.505178
  H      -4.784962     -1.086573      4.948434
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.166869123979
  N      -2.927633     -3.358895      2.497848
  C      -2.327659     -4.122174      1.402986
  C      -2.128376     -5.568685      1.831521
  N      -3.334392     -6.058623      2.539641
  C      -4.454089     -6.391038      1.628740
  C      -5.780495     -6.246430      2.364111
  N      -5.806636     -4.987279      3.114744
  Mo     -4.044308     -4.337171      3.820535
  N      -3.040976     -5.375739      5.191681
  C      -2.338408     -6.574635      4.729866
  C      -3.036276     -7.144454      3.503802
  H      -2.323928     -7.359836      5.506117
  H      -1.280919     -6.351658      4.494916
  H      -3.998199     -7.582721      3.805940
  H      -2.430344     -7.937582      3.028465
  H      -6.592752     -6.264365      1.610526
  H      -5.956227     -7.125452      3.021025
  H      -4.423890     -5.668738      0.799277
  H      -4.332281     -7.406408      1.208405
  H      -1.338865     -3.711732      1.133170
  H      -2.951878     -4.065534      0.486798
  H      -1.292910     -5.609215      2.543885
  H      -1.884157     -6.217699      0.970756
  C      -5.358084      0.719070      1.727313
  C      -3.993689      0.048093      1.682572
  N      -3.994167     -1.190091      2.459607
  C      -2.716308     -1.917841      2.410573
  C      -1.799526     -1.397970      3.529395
  C      -0.344968     -1.789705      3.422393
  F      -0.147533     -3.180563      3.641070
  C      -8.537989     -1.005965      3.488302
  C      -8.578538     -2.527552      3.536013
  N      -7.229838     -3.077432      3.405858
  C      -7.171609     -4.539247      3.388567
  C      -7.761677     -5.246336      4.641160
  C      -7.152223     -4.770096      5.940552
  F      -7.563735     -5.614861      7.001991
  C       0.438858     -5.061744      8.183242
  C      -0.095132     -5.173005      6.757122
  N      -1.247772     -4.295449      6.504831
  C      -2.613080     -4.840633      6.504347
  C      -2.821060     -5.833496      7.658496
  C      -4.262032     -6.294794      7.761110
  F      -4.382197     -7.219480      8.825230
  H      -5.347196      1.663640      1.163059
  H      -5.654649      0.933256      2.764581
  H      -6.129054      0.069949      1.284638
  H      -3.236402      0.726279      2.111101
  H      -3.691010     -0.123329      0.624254
  H      -4.729344     -1.817063      2.121693
  H      -2.211247     -1.710095      1.437802
  H      -2.216282     -1.709208      4.499795
  H      -1.820082     -0.295236      3.513903
  H       0.069278     -1.574463      2.422922
  H       0.254174     -1.270921      4.184187
  H      -8.117964     -0.656308      2.532916
  H      -7.908688     -0.612404      4.301886
  H      -9.545945     -0.580686      3.606544
  H      -9.184001     -2.917782      2.699758
  H      -9.093926     -2.844925      4.469023
  H      -6.641507     -2.716308      4.162278
  H      -7.809363     -4.850823      2.535517
  H      -8.853175     -5.098799      4.667358
  H      -7.587713     -6.330842      4.543723
  H      -6.053903     -4.804129      5.903555
  H      -7.466043     -3.748624      6.205703
  H       0.712948     -4.021491      8.408999
  H       1.333367     -5.693445      8.307911
  H      -0.307555     -5.383747      8.923814
  H       0.701474     -4.874378      6.057556
  H      -0.308675     -6.233057      6.532758
  H      -1.119342     -3.806266      5.617062
  H      -3.286330     -3.988054      6.673716
  H      -2.172538     -6.715587      7.553894
  H      -2.535290     -5.334303      8.596743
  H      -4.945108     -5.462790      7.975481
  H      -4.605556     -6.802216      6.848315
  N      -4.531937     -2.928713      4.803622
  N      -4.849852     -1.947213      5.505061
  H      -4.809948     -1.081905      4.931312
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.166991177613
  N      -2.928939     -3.355972      2.495449
  C      -2.327590     -4.121287      1.402818
  C      -2.127687     -5.567038      1.833844
  N      -3.332134     -6.056009      2.543547
  C      -4.451609     -6.390096      1.634452
  C      -5.776732     -6.246760      2.370348
  N      -5.804417     -4.988081      3.122323
  Mo     -4.042682     -4.332311      3.821912
  N      -3.037688     -5.368259      5.193424
  C      -2.333970     -6.567164      4.733261
  C      -3.032363     -7.139922      3.509028
  H      -2.318342     -7.351160      5.510695
  H      -1.276898     -6.343608      4.497397
  H      -3.993537     -7.577838      3.812517
  H      -2.426592     -7.933658      3.034517
  H      -6.588207     -6.264595      1.617695
  H      -5.951479     -7.126067      3.025340
  H      -4.422699     -5.667258      0.806619
  H      -4.329498     -7.405021      1.213150
  H      -1.338958     -3.711184      1.133986
  H      -2.949953     -4.066833      0.485690
  H      -1.292261     -5.605973      2.545683
  H      -1.884163     -6.217876      0.974343
  C      -5.357790      0.725792      1.722162
  C      -3.995720      0.050281      1.672023
  N      -3.994763     -1.184811      2.453774
  C      -2.716394     -1.914415      2.406180
  C      -1.797419     -1.392181      3.523992
  C      -0.342921     -1.784474      3.419751
  F      -0.144956     -3.174335      3.642866
  C      -8.553455     -1.013979      3.475371
  C      -8.584484     -2.534951      3.534660
  N      -7.231969     -3.077782      3.406956
  C      -7.169874     -4.539678      3.395623
  C      -7.758556     -5.239463      4.652962
  C      -7.145457     -4.758219      5.947920
  F      -7.565403     -5.590347      7.015277
  C       0.441522     -5.093403      8.182750
  C      -0.098870     -5.180181      6.756852
  N      -1.250219     -4.296422      6.523792
  C      -2.614920     -4.837542      6.510233
  C      -2.828832     -5.831735      7.660791
  C      -4.262522     -6.310817      7.747587
  F      -4.376917     -7.241059      8.806871
  H      -5.347378      1.666170      1.152813
  H      -5.647573      0.947525      2.759862
  H      -6.133190      0.076966      1.287985
  H      -3.233763      0.727324      2.092703
  H      -3.700469     -0.126946      0.613702
  H      -4.731008     -1.813206      2.117623
  H      -2.211011     -1.709090      1.433036
  H      -2.213356     -1.699064      4.495059
  H      -1.815971     -0.289098      3.505653
  H       0.072704     -1.571816      2.420952
  H       0.255071     -1.263086      4.181027
  H      -8.143013     -0.667547      2.517981
  H      -7.920844     -0.609182      4.280055
  H      -9.562816     -0.597002      3.596863
  H      -9.190792     -2.936965      2.703867
  H      -9.094760     -2.848218      4.470105
  H      -6.645117     -2.711462      4.162944
  H      -7.808500     -4.855483      2.544958
  H      -8.849062     -5.089729      4.681985
  H      -7.586694     -6.323558      4.560018
  H      -6.046795     -4.801205      5.910768
  H      -7.449810     -3.733640      6.204747
  H       0.719660     -4.057430      8.427141
  H       1.333615     -5.729923      8.293406
  H      -0.302915     -5.424449      8.918451
  H       0.695829     -4.872934      6.060422
  H      -0.315192     -6.236226      6.513948
  H      -1.116251     -3.781758      5.652398
  H      -3.287069     -3.983525      6.677870
  H      -2.169574     -6.707074      7.563073
  H      -2.559917     -5.329567      8.602244
  H      -4.960950     -5.488894      7.960199
  H      -4.588423     -6.821620      6.828103
  N      -4.532156     -2.920465      4.802061
  N      -4.851972     -1.936665      5.501830
  H      -4.798502     -1.074613      4.924654
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.167070583222
  N      -2.928332     -3.355054      2.498055
  C      -2.326635     -4.120490      1.405431
  C      -2.130347     -5.567217      1.835363
  N      -3.335417     -6.054460      2.545131
  C      -4.453794     -6.385946      1.634669
  C      -5.779396     -6.240762      2.368427
  N      -5.806585     -4.984387      3.123647
  Mo     -4.044660     -4.329890      3.823253
  N      -3.044467     -5.370826      5.195157
  C      -2.340253     -6.569879      4.735116
  C      -3.037703     -7.140202      3.509606
  H      -2.327935     -7.355308      5.511608
  H      -1.281819     -6.348153      4.502253
  H      -4.000196     -7.576366      3.812243
  H      -2.433284     -7.934764      3.034497
  H      -6.588331     -6.254174      1.615293
  H      -5.957838     -7.120637      3.019183
  H      -4.422903     -5.662074      0.808507
  H      -4.332624     -7.400175      1.211667
  H      -1.335803     -3.712879      1.139194
  H      -2.946692     -4.062799      0.486630
  H      -1.294199     -5.609505      2.546494
  H      -1.889166     -6.217554      0.974972
  C      -5.356573      0.720402      1.701383
  C      -3.994117      0.045219      1.656927
  N      -3.992989     -1.182573      2.448173
  C      -2.714215     -1.912510      2.407868
  C      -1.797593     -1.387902      3.528948
  C      -0.341092     -1.774870      3.428734
  F      -0.139524     -3.164107      3.653281
  C      -8.550539     -1.010163      3.475503
  C      -8.581134     -2.531236      3.544958
  N      -7.231638     -3.074659      3.408124
  C      -7.171465     -4.535081      3.398822
  C      -7.758053     -5.233178      4.657069
  C      -7.140800     -4.753147      5.951609
  F      -7.561737     -5.583755      7.019875
  C       0.439359     -5.083444      8.180374
  C      -0.105477     -5.172505      6.756252
  N      -1.265180     -4.297335      6.532971
  C      -2.624149     -4.846877      6.516755
  C      -2.826355     -5.847831      7.660803
  C      -4.250194     -6.346498      7.745062
  F      -4.351042     -7.287695      8.797548
  H      -5.345785      1.652565      1.120664
  H      -5.644480      0.955509      2.736191
  H      -6.133622      0.066576      1.277296
  H      -3.231234      0.725722      2.071177
  H      -3.699070     -0.141663      0.600520
  H      -4.728648     -1.814256      2.117260
  H      -2.204856     -1.710500      1.436330
  H      -2.211905     -1.696826      4.498857
  H      -1.820053     -0.284308      3.511510
  H       0.074332     -1.560517      2.431538
  H       0.255818     -1.250886      4.190720
  H      -8.145281     -0.669920      2.512841
  H      -7.914234     -0.598937      4.275475
  H      -9.560062     -0.592495      3.599022
  H      -9.194136     -2.936975      2.721959
  H      -9.083292     -2.840415      4.485843
  H      -6.637832     -2.708128      4.156333
  H      -7.811406     -4.851115      2.550334
  H      -8.849043     -5.082061      4.688642
  H      -7.587128     -6.317520      4.562767
  H      -6.041442     -4.799092      5.911709
  H      -7.442745     -3.727342      6.209004
  H       0.709441     -4.046292      8.424529
  H       1.335538     -5.714045      8.288847
  H      -0.302852     -5.418260      8.917826
  H       0.683453     -4.858109      6.055420
  H      -0.313990     -6.229129      6.512996
  H      -1.132675     -3.769742      5.669544
  H      -3.300980     -3.999313      6.692645
  H      -2.155699     -6.713584      7.557842
  H      -2.564306     -5.345429      8.602377
  H      -4.962472     -5.533828      7.965501
  H      -4.566078     -6.855214      6.819879
  N      -4.530751     -2.916130      4.803436
  N      -4.850712     -1.930604      5.498915
  H      -4.795205     -1.071635      4.913758
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5708.167139524049
  N      -2.929285     -3.349056      2.495905
  C      -2.326779     -4.116851      1.405447
  C      -2.130610     -5.563288      1.835603
  N      -3.333229     -6.049423      2.549254
  C      -4.452943     -6.383350      1.642100
  C      -5.776417     -6.240206      2.380541
  N      -5.804301     -4.983819      3.134855
  Mo     -4.041424     -4.321973      3.826070
  N      -3.039755     -5.363466      5.195611
  C      -2.333573     -6.562086      4.736441
  C      -3.031888     -7.134137      3.512547
  H      -2.321848     -7.346799      5.513751
  H      -1.274716     -6.340393      4.504295
  H      -3.993515     -7.570566      3.817442
  H      -2.427961     -7.928032      3.035608
  H      -6.588332     -6.255623      1.630966
  H      -5.950707     -7.119768      3.032588
  H      -4.426454     -5.659536      0.815840
  H      -4.330740     -7.397205      1.218883
  H      -1.335853     -3.710711      1.140546
  H      -2.944570     -4.059871      0.486206
  H      -1.292637     -5.606517      2.543525
  H      -1.892933     -6.214167      0.974803
  C      -5.358809      0.723278      1.691781
  C      -3.996257      0.047662      1.647316
  N      -3.993710     -1.177390      2.442722
  C      -2.714826     -1.907114      2.402722
  C      -1.795663     -1.378842      3.519765
  C      -0.337741     -1.763988      3.415650
  F      -0.133373     -3.152129      3.650567
  C      -8.560018     -1.017661      3.461391
  C      -8.585279     -2.537815      3.547174
  N      -7.234816     -3.077915      3.410262
  C      -7.170112     -4.537981      3.411342
  C      -7.751448     -5.230317      4.674883
  C      -7.132577     -4.738528      5.964702
  F      -7.559456     -5.553390      7.042446
  C       0.443512     -5.106336      8.187543
  C      -0.107481     -5.180553      6.763126
  N      -1.269029     -4.302272      6.555398
  C      -2.626963     -4.849661      6.523634
  C      -2.839716     -5.858484      7.660614
  C      -4.262543     -6.370589      7.717982
  F      -4.372317     -7.329623      8.754110
  H      -5.348004      1.650554      1.105286
  H      -5.641869      0.965882      2.724890
  H      -6.139793      0.068087      1.275289
  H      -3.230397      0.729489      2.057076
  H      -3.704447     -0.143186      0.590307
  H      -4.730022     -1.811120      2.116217
  H      -2.206242     -1.708944      1.430001
  H      -2.204743     -1.687042      4.492132
  H      -1.820962     -0.274433      3.500331
  H       0.071216     -1.556217      2.414943
  H       0.264153     -1.232125      4.169490
  H      -8.159470     -0.686252      2.494017
  H      -7.922708     -0.595375      4.254463
  H      -9.570761     -0.602936      3.583898
  H      -9.200738     -2.953934      2.731218
  H      -9.081827     -2.839600      4.492881
  H      -6.637854     -2.703029      4.151727
  H      -7.811131     -4.862237      2.566514
  H      -8.843093     -5.082036      4.708014
  H      -7.576574     -6.315492      4.587128
  H      -6.034789     -4.792814      5.925052
  H      -7.427679     -3.706073      6.209052
  H       0.712823     -4.072641      8.440409
  H       1.338826     -5.737292      8.290017
  H      -0.298641     -5.446154      8.922915
  H       0.678548     -4.860171      6.060040
  H      -0.318099     -6.234237      6.511755
  H      -1.130201     -3.749170      5.708277
  H      -3.303831     -4.002164      6.700533
  H      -2.160547     -6.718459      7.562318
  H      -2.594799     -5.359234      8.609269
  H      -4.984471     -5.569753      7.941574
  H      -4.561497     -6.866419      6.781424
  N      -4.527258     -2.907144      4.802353
  N      -4.848262     -1.917640      5.498400
  H      -4.762042     -1.061343      4.913773
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661775-WXn0/orca E -5063.918935570837
  N      -2.924368     -3.350034      2.499838
  C      -2.321008     -4.118598      1.410627
  C      -2.130981     -5.566352      1.838667
  N      -3.335523     -6.049132      2.550764
  C      -4.455564     -6.378911      1.642431
  C      -5.779199     -6.234410      2.381528
  N      -5.804775     -4.978885      3.137358
  Mo     -4.040476     -4.320591      3.828405
  N      -3.045865     -5.369660      5.197252
  C      -2.340970     -6.569226      4.737188
  C      -3.037792     -7.137188      3.510856
  H      -2.334182     -7.355330      5.513092
  H      -1.280747     -6.350263      4.508971
  H      -4.000702     -7.571858      3.813533
  H      -2.435395     -7.931038      3.032164
  H      -6.591933     -6.247704      1.632260
  H      -5.954764     -7.114650      3.033218
  H      -4.427871     -5.653795      0.817291
  H      -4.334705     -7.392189      1.217527
  H      -1.327778     -3.715649      1.149967
  H      -2.935465     -4.057605      0.489591
  H      -1.293339     -5.614653      2.546431
  H      -1.895763     -6.216753      0.976918
  C      -5.359186      0.716509      1.677306
  C      -3.996422      0.041429      1.634065
  N      -3.990760     -1.180243      2.436016
  C      -2.711427     -1.908515      2.401850
  C      -1.798111     -1.373549      3.518774
  C      -0.337878     -1.750925      3.417141
  F      -0.125660     -3.135124      3.667515
  C      -8.556523     -1.006653      3.460024
  C      -8.583399     -2.526415      3.551772
  N      -7.234007     -3.070555      3.409290
  C      -7.169780     -4.530910      3.416126
  C      -7.749505     -5.219922      4.682653
  C      -7.124245     -4.735760      5.970957
  F      -7.550246     -5.554296      7.046335
  C       0.445641     -5.084405      8.190815
  C      -0.111707     -5.168172      6.768178
  N      -1.284042     -4.303592      6.562601
  C      -2.636971     -4.862890      6.529820
  C      -2.840170     -5.882672      7.660263
  C      -4.256651     -6.414384      7.707915
  F      -4.354744     -7.391968      8.726753
  H      -5.353780      1.638864      1.082003
  H      -5.638108      0.969539      2.709771
  H      -6.138366      0.054785      1.271327
  H      -3.232220      0.727023      2.037830
  H      -3.706754     -0.156063      0.577617
  H      -4.726536     -1.817501      2.113706
  H      -2.199952     -1.714257      1.429912
  H      -2.206775     -1.681858      4.492363
  H      -1.831274     -0.269608      3.495667
  H       0.069627     -1.551596      2.413103
  H       0.260888     -1.207082      4.163692
  H      -8.162689     -0.678829      2.489011
  H      -7.913199     -0.583162      4.245515
  H      -9.564407     -0.590919      3.589195
  H      -9.204708     -2.944811      2.740056
  H      -9.074970     -2.823200      4.502519
  H      -6.629912     -2.691979      4.144481
  H      -7.812438     -4.858341      2.573291
  H      -8.838994     -5.066462      4.720726
  H      -7.581023     -6.304890      4.592949
  H      -6.026995     -4.791166      5.926661
  H      -7.415646     -3.704535      6.220324
  H       0.706614     -4.046400      8.440044
  H       1.346700     -5.707107      8.294091
  H      -0.291306     -5.428180      8.928272
  H       0.665797     -4.841263      6.059637
  H      -0.313449     -6.224939      6.521644
  H      -1.149743     -3.743561      5.719618
  H      -3.321547     -4.022601      6.714451
  H      -2.149039     -6.732778      7.557302
  H      -2.603582     -5.386957      8.613438
  H      -4.989229     -5.628119      7.944900
  H      -4.547611     -6.898281      6.762519
  N      -4.521068     -2.903520      4.804948
  N      -4.841415     -1.912506      5.495946
  H      -4.764214     -1.057403      4.906365
