128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.063364328246
  N      -3.220393     -3.451766      2.461531
  C      -2.821161     -4.348616      1.356310
  C      -2.622164     -5.769266      1.851209
  N      -3.757104     -6.186659      2.707009
  C      -5.002422     -6.415167      1.948289
  C      -6.170813     -6.287348      2.897442
  N      -6.022536     -5.069158      3.714151
  Mo     -4.169672     -4.354572      3.949551
  N      -2.994092     -5.438839      5.142482
  C      -3.456494     -6.834752      5.077958
  C      -3.416623     -7.321538      3.617340
  H      -4.487401     -6.901324      5.459992
  H      -2.842893     -7.491364      5.712241
  H      -4.123378     -8.149408      3.466570
  H      -2.416978     -7.689693      3.353020
  H      -7.084745     -6.262860      2.290723
  H      -6.246203     -7.182688      3.544827
  H      -5.077184     -5.635727      1.177306
  H      -4.990052     -7.398212      1.447612
  H      -1.853214     -4.032162      0.942278
  H      -3.543179     -4.304762      0.520919
  H      -1.721471     -5.805262      2.478258
  H      -2.485778     -6.466147      1.005800
  C      -2.447161      2.928737     -1.170271
  C      -3.223819      2.015122     -2.116780
  C      -4.691512      1.860263     -1.750117
  O      -4.861468      1.334732     -0.404390
  C      -4.753182     -0.017769     -0.284026
  O      -4.617440     -0.803170     -1.214168
  N      -4.836404     -0.368248      1.034585
  C      -4.618267     -1.719717      1.483853
  C      -3.214951     -1.990196      2.102274
  C      -2.110274     -1.633333      1.088340
  C      -0.727773     -1.641140      1.740288
  C      -0.618150     -0.520783      2.805137
  C      -2.001857      0.021641      3.193443
  C      -3.002541     -1.120508      3.374237
  C     -10.152322     -0.565696     10.925713
  C     -10.170812     -1.760552      9.972635
  C      -8.852711     -1.891082      9.238708
  O      -8.954680     -3.038982      8.344554
  C      -7.863750     -3.304889      7.600295
  O      -6.818154     -2.642914      7.666553
  N      -8.074620     -4.380185      6.801412
  C      -7.078678     -4.928192      5.905119
  C      -7.272372     -4.579287      4.399540
  C      -8.558745     -5.277985      3.900399
  C      -9.082686     -4.684124      2.591159
  C      -9.586372     -3.242462      2.814261
  C      -8.903509     -2.597963      4.031047
  C      -7.447075     -3.046891      4.174589
  C      -0.973218      2.589516      9.068053
  C      -1.722138      1.430740      8.410733
  C      -0.771138      0.328254      7.990698
  O      -1.559907     -0.733215      7.393639
  C      -0.842375     -1.749519      6.841838
  O       0.381435     -1.806908      6.814629
  N      -1.693593     -2.692125      6.334002
  C      -1.184243     -3.766589      5.515426
  C      -1.692504     -5.196289      5.818329
  C      -1.885383     -5.405886      7.336255
  C      -0.589269     -5.184601      8.136995
  C       0.662236     -5.766324      7.441796
  C       0.275408     -6.792836      6.378837
  C      -0.595822     -6.175281      5.275681
  H      -2.881170      3.939985     -1.147637
  H      -1.397956      3.020259     -1.483527
  H      -2.457512      2.538329     -0.142248
  H      -2.761784      1.016569     -2.158233
  H      -3.190241      2.415569     -3.143618
  H      -5.211246      1.199682     -2.456900
  H      -5.198860      2.834333     -1.717536
  H      -4.893824      0.384734      1.713059
  H      -4.773507     -2.374735      0.615848
  H      -5.367234     -1.974615      2.250049
  H      -2.161307     -2.265398      0.193648
  H      -2.327477     -0.618831      0.724564
  H       0.049772     -1.522622      0.972355
  H      -0.551361     -2.625171      2.206834
  H      -0.111896     -0.904567      3.704380
  H       0.004896      0.302954      2.426670
  H      -2.362025      0.731205      2.431139
  H      -1.933566      0.590175      4.133236
  H      -2.619218     -1.765412      4.172622
  H      -3.966950     -0.733914      3.736376
  H      -9.980111      0.375918     10.383382
  H      -9.359161     -0.667900     11.681268
  H     -11.109472     -0.475874     11.456102
  H     -10.983287     -1.648312      9.237569
  H     -10.366941     -2.689704     10.530319
  H      -8.014225     -2.058315      9.930879
  H      -8.630157     -0.997155      8.636954
  H      -8.978446     -4.834044      6.888578
  H      -7.076075     -6.025194      6.009237
  H      -6.100020     -4.565047      6.238528
  H      -8.419160     -6.365591      3.842640
  H      -9.329753     -5.129678      4.673531
  H      -9.882690     -5.316382      2.180267
  H      -8.278027     -4.679950      1.838293
  H      -9.394040     -2.640835      1.913148
  H     -10.676580     -3.240859      2.962253
  H      -9.455041     -2.841286      4.952344
  H      -8.932378     -1.501500      3.946685
  H      -6.978473     -2.483044      4.986982
  H      -6.905341     -2.784338      3.253666
  H      -1.667584      3.386217      9.366860
  H      -0.234464      3.028778      8.381049
  H      -0.435911      2.257531      9.968890
  H      -2.469613      1.016855      9.106057
  H      -2.272432      1.786179      7.524794
  H      -0.218246     -0.079427      8.851596
  H      -0.034781      0.684725      7.254532
  H      -2.681782     -2.452142      6.347207
  H      -0.098433     -3.745544      5.665937
  H      -1.355520     -3.572988      4.439275
  H      -2.672327     -4.726497      7.692858
  H      -2.252369     -6.430707      7.498756
  H      -0.445867     -4.111362      8.319956
  H      -0.725776     -5.653309      9.123064
  H       1.330477     -6.224770      8.184406
  H       1.241974     -4.956660      6.970332
  H      -0.270625     -7.624422      6.855826
  H       1.171970     -7.236642      5.920704
  H      -1.047474     -6.988276      4.695105
  H       0.036507     -5.618351      4.565462
  N      -4.550466     -2.993787      5.121753
  N      -4.738743     -2.153988      5.976981
  H      -5.557786     -2.349578      6.641978
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.067573697838
  N      -3.202484     -3.469764      2.396462
  C      -2.819590     -4.393746      1.310426
  C      -2.655971     -5.808014      1.836098
  N      -3.796292     -6.185449      2.700335
  C      -5.047217     -6.396637      1.947553
  C      -6.214705     -6.230328      2.894295
  N      -6.046500     -5.006993      3.699935
  Mo     -4.171271     -4.319992      3.910844
  N      -3.017237     -5.399215      5.138243
  C      -3.493855     -6.790075      5.082008
  C      -3.469046     -7.307351      3.629393
  H      -4.527766     -6.840494      5.463918
  H      -2.890045     -7.448434      5.727226
  H      -4.190248     -8.127542      3.492421
  H      -2.475338     -7.696159      3.368811
  H      -7.129915     -6.201045      2.287159
  H      -6.300924     -7.121500      3.548613
  H      -5.104789     -5.626718      1.165327
  H      -5.057481     -7.388646      1.460469
  H      -1.842539     -4.111835      0.887862
  H      -3.540595     -4.354357      0.471304
  H      -1.757471     -5.851406      2.465271
  H      -2.534087     -6.525321      1.003168
  C      -2.306654      2.876043     -1.286402
  C      -3.094675      1.970560     -2.231142
  C      -4.566361      1.842696     -1.869316
  O      -4.750659      1.328031     -0.523406
  C      -4.665077     -0.028975     -0.398394
  O      -4.540159     -0.814266     -1.331563
  N      -4.758251     -0.375090      0.917939
  C      -4.562661     -1.730333      1.381117
  C      -3.170797     -2.018927      2.011982
  C      -2.051610     -1.689788      1.003670
  C      -0.676589     -1.716449      1.671115
  C      -0.556023     -0.589036      2.727845
  C      -1.933162     -0.017136      3.096246
  C      -2.956145     -1.140008      3.276394
  C     -10.078302     -0.882569     11.189660
  C     -10.170081     -1.990651     10.140674
  C      -8.842756     -2.187499      9.438222
  O      -9.011390     -3.239517      8.449837
  C      -7.902832     -3.493722      7.724614
  O      -6.840146     -2.890743      7.905733
  N      -8.121010     -4.473453      6.815189
  C      -7.116128     -4.963761      5.888233
  C      -7.286950     -4.520561      4.403933
  C      -8.587174     -5.172508      3.875625
  C      -9.100100     -4.508979      2.595960
  C      -9.578213     -3.070247      2.885483
  C      -8.883705     -2.495361      4.130530
  C      -7.435265     -2.978200      4.252298
  C      -1.022113      2.659804      9.062159
  C      -1.804475      1.531502      8.390588
  C      -0.886766      0.398160      7.975282
  O      -1.691418     -0.645358      7.370166
  C      -0.970752     -1.669844      6.829347
  O       0.256241     -1.713769      6.817625
  N      -1.802400     -2.629842      6.327402
  C      -1.253461     -3.708439      5.534043
  C      -1.736311     -5.144371      5.843792
  C      -1.934459     -5.339601      7.363478
  C      -0.653554     -5.096320      8.184766
  C       0.613217     -5.667700      7.508811
  C       0.252308     -6.706275      6.447664
  C      -0.615516     -6.109239      5.328614
  H      -2.723460      3.894937     -1.271444
  H      -1.254330      2.947565     -1.595054
  H      -2.328782      2.491426     -0.256723
  H      -2.650004      0.964004     -2.264115
  H      -3.049416      2.364446     -3.260521
  H      -5.093809      1.186686     -2.575029
  H      -5.057158      2.825860     -1.844870
  H      -4.806066      0.381497      1.592771
  H      -4.723337     -2.391636      0.519187
  H      -5.318212     -1.966233      2.145617
  H      -2.103723     -2.331786      0.115911
  H      -2.245786     -0.674703      0.625749
  H       0.112699     -1.620406      0.910878
  H      -0.526152     -2.698956      2.148932
  H      -0.068040     -0.975280      3.637124
  H       0.088254      0.219360      2.349193
  H      -2.270917      0.693174      2.323368
  H      -1.863661      0.558361      4.032279
  H      -2.595508     -1.785881      4.083664
  H      -3.917027     -0.734548      3.626722
  H      -9.799184      0.078423     10.732376
  H      -9.326857     -1.119358     11.957679
  H     -11.042682     -0.744226     11.696865
  H     -10.940371     -1.743684      9.393105
  H     -10.472267     -2.938445     10.613393
  H      -8.048788     -2.487598     10.138234
  H      -8.509372     -1.277525      8.915332
  H      -9.037708     -4.907823      6.838079
  H      -7.137205     -6.065579      5.909850
  H      -6.134155     -4.646744      6.257549
  H      -8.466145     -6.258511      3.765625
  H      -9.357824     -5.047467      4.654925
  H      -9.911491     -5.107037      2.155013
  H      -8.294168     -4.484036      1.845343
  H      -9.373772     -2.430809      2.012940
  H     -10.669357     -3.055799      3.032867
  H      -9.441262     -2.771322      5.039696
  H      -8.893388     -1.395131      4.096831
  H      -6.954057     -2.462230      5.089959
  H      -6.886085     -2.685293      3.346198
  H      -1.690833      3.479545      9.358471
  H      -0.260860      3.076096      8.385149
  H      -0.506102      2.304162      9.966724
  H      -2.573270      1.140936      9.075886
  H      -2.331051      1.913994      7.502556
  H      -0.354357     -0.025439      8.842004
  H      -0.131251      0.735013      7.248820
  H      -2.804250     -2.411336      6.322955
  H      -0.170227     -3.661017      5.700318
  H      -1.415913     -3.533614      4.454017
  H      -2.735250     -4.667961      7.702715
  H      -2.290066     -6.368098      7.530650
  H      -0.525059     -4.019527      8.360437
  H      -0.793695     -5.558431      9.174878
  H       1.279389     -6.112403      8.263139
  H       1.187877     -4.853989      7.037593
  H      -0.288685     -7.541520      6.924781
  H       1.161770     -7.142223      6.005024
  H      -1.048361     -6.932878      4.748659
  H       0.019682     -5.549346      4.622020
  N      -4.514977     -2.920499      5.031736
  N      -4.686569     -2.035691      5.869209
  H      -5.528529     -2.153350      6.499004
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.070752875687
  N      -3.193611     -3.472506      2.386174
  C      -2.818504     -4.374743      1.282878
  C      -2.649953     -5.796797      1.786593
  N      -3.772916     -6.194964      2.661541
  C      -5.035459     -6.399912      1.933395
  C      -6.192752     -6.252047      2.900301
  N      -6.029953     -5.032716      3.711872
  Mo     -4.141304     -4.346558      3.912534
  N      -2.964952     -5.444657      5.117920
  C      -3.421924     -6.837192      5.021068
  C      -3.416425     -7.328609      3.560627
  H      -4.451885     -6.916455      5.414135
  H      -2.802821     -7.507767      5.642446
  H      -4.131449     -8.154529      3.414246
  H      -2.421505     -7.700769      3.277542
  H      -7.113709     -6.228097      2.299010
  H      -6.262354     -7.156112      3.541759
  H      -5.109440     -5.619279      1.163076
  H      -5.050989     -7.386560      1.431678
  H      -1.845479     -4.090543      0.847788
  H      -3.550350     -4.329181      0.450772
  H      -1.744281     -5.846744      2.404621
  H      -2.535161     -6.501359      0.939386
  C      -2.427647      2.991635     -1.165670
  C      -3.202736      2.092715     -2.127070
  C      -4.668907      1.924119     -1.758023
  O      -4.833831      1.371748     -0.427327
  C      -4.721347      0.009003     -0.342437
  O      -4.590044     -0.739287     -1.306132
  N      -4.801460     -0.378139      0.959212
  C      -4.578275     -1.744167      1.392449
  C      -3.184413     -2.021199      2.018939
  C      -2.067980     -1.659588      1.017941
  C      -0.696107     -1.678368      1.692664
  C      -0.593037     -0.563969      2.765338
  C      -1.978795     -0.013791      3.133365
  C      -2.986728     -1.153200      3.293897
  C     -10.155559     -0.584505     10.930569
  C     -10.206065     -1.777345      9.975781
  C      -8.870947     -1.986480      9.290819
  O      -8.999527     -3.120017      8.395302
  C      -7.874405     -3.379352      7.677246
  O      -6.847079     -2.709875      7.783815
  N      -8.059954     -4.431018      6.843266
  C      -7.051694     -4.930241      5.920161
  C      -7.270200     -4.567761      4.424733
  C      -8.564199     -5.278987      3.955596
  C      -9.118714     -4.687273      2.659211
  C      -9.636074     -3.252843      2.899952
  C      -8.938220     -2.608976      4.109713
  C      -7.473134     -3.041921      4.220092
  C      -0.933618      2.613659      9.059475
  C      -1.729702      1.488924      8.397784
  C      -0.824074      0.345048      7.985023
  O      -1.639087     -0.692161      7.391331
  C      -0.924695     -1.728941      6.855530
  O       0.305932     -1.767124      6.842804
  N      -1.756702     -2.681097      6.353897
  C      -1.203942     -3.765232      5.567719
  C      -1.704439     -5.198277      5.859515
  C      -1.899860     -5.407193      7.377420
  C      -0.625568     -5.182261      8.215063
  C       0.641701     -5.750825      7.536726
  C       0.280986     -6.773034      6.459070
  C      -0.580778     -6.156933      5.344287
  H      -2.865904      4.000991     -1.123430
  H      -1.378753      3.092661     -1.478428
  H      -2.435486      2.581552     -0.146103
  H      -2.737492      1.096852     -2.186312
  H      -3.172375      2.512301     -3.147214
  H      -5.186427      1.275250     -2.477935
  H      -5.179823      2.896400     -1.706388
  H      -4.859707      0.358044      1.655342
  H      -4.727465     -2.390326      0.517297
  H      -5.327477     -2.010537      2.152539
  H      -2.105985     -2.293763      0.123319
  H      -2.272637     -0.641917      0.650495
  H       0.097994     -1.564605      0.938780
  H      -0.540811     -2.664861      2.159712
  H      -0.107732     -0.957485      3.673548
  H       0.045749      0.256615      2.401435
  H      -2.320364      0.703161      2.367507
  H      -1.920774      0.550039      4.077736
  H      -2.624417     -1.805462      4.093577
  H      -3.953794     -0.767228      3.648106
  H      -9.907349      0.344334     10.395517
  H      -9.397619     -0.731985     11.714501
  H     -11.125238     -0.436901     11.425982
  H     -10.982939     -1.619304      9.210938
  H     -10.477290     -2.692890     10.525148
  H      -8.068301     -2.196861     10.013619
  H      -8.565492     -1.112630      8.694925
  H      -8.955712     -4.902195      6.909825
  H      -7.024042     -6.030208      5.998280
  H      -6.076565     -4.547624      6.247177
  H      -8.413587     -6.364418      3.888387
  H      -9.325512     -5.142236      4.743051
  H      -9.919425     -5.326747      2.256464
  H      -8.324156     -4.670160      1.896140
  H      -9.465105     -2.642214      1.999411
  H     -10.725538     -3.265702      3.065194
  H      -9.471049     -2.868060      5.039010
  H      -8.984912     -1.511189      4.034363
  H      -6.989521     -2.480695      5.027031
  H      -6.948032     -2.769020      3.294159
  H      -1.592817      3.441917      9.354728
  H      -0.171455      3.018759      8.376345
  H      -0.416113      2.257967      9.963500
  H      -2.499143      1.109532      9.088523
  H      -2.256891      1.871871      7.510389
  H      -0.291385     -0.076617      8.853267
  H      -0.068025      0.672368      7.254507
  H      -2.764519     -2.456874      6.336264
  H      -0.122077     -3.726544      5.747487
  H      -1.354978     -3.586532      4.487250
  H      -2.700496     -4.736286      7.718253
  H      -2.262237     -6.436401      7.530070
  H      -0.491798     -4.107741      8.403851
  H      -0.769282     -5.655006      9.200674
  H       1.304327     -6.208452      8.287942
  H       1.220966     -4.933159      7.077465
  H      -0.266464     -7.611690      6.923411
  H       1.192028     -7.208356      6.016626
  H      -1.016142     -6.970425      4.750196
  H       0.062427     -5.591167      4.648380
  N      -4.468958     -2.974777      5.043397
  N      -4.622882     -2.095783      5.920398
  H      -5.443780     -2.217610      6.529161
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.072262167496
  N      -3.206001     -3.473912      2.348446
  C      -2.830819     -4.378041      1.249458
  C      -2.654584     -5.796422      1.759331
  N      -3.771664     -6.196215      2.640824
  C      -5.039294     -6.405560      1.923004
  C      -6.195445     -6.253499      2.892832
  N      -6.038538     -5.025696      3.691653
  Mo     -4.147839     -4.341456      3.887571
  N      -2.960949     -5.433839      5.092231
  C      -3.405561     -6.829749      4.997780
  C      -3.401975     -7.323861      3.541554
  H      -4.432254     -6.923712      5.395363
  H      -2.780018     -7.495796      5.615887
  H      -4.108989     -8.155756      3.400953
  H      -2.404713     -7.687363      3.256252
  H      -7.114754     -6.240675      2.290607
  H      -6.260967     -7.152827      3.540081
  H      -5.117763     -5.628956      1.148819
  H      -5.058234     -7.393555      1.426155
  H      -1.860269     -4.094764      0.810843
  H      -3.563019     -4.339692      0.418234
  H      -1.746641     -5.837505      2.375447
  H      -2.537358     -6.504275      0.916404
  C      -2.381476      2.983831     -1.211069
  C      -3.164597      2.088478     -2.169490
  C      -4.631830      1.931712     -1.798067
  O      -4.801108      1.380021     -0.468006
  C      -4.704222      0.014601     -0.384239
  O      -4.578780     -0.733123     -1.348684
  N      -4.788786     -0.371537      0.915983
  C      -4.578664     -1.737946      1.348806
  C      -3.187269     -2.023543      1.978227
  C      -2.065257     -1.679773      0.977086
  C      -0.694693     -1.713860      1.654777
  C      -0.578065     -0.592922      2.718980
  C      -1.957139     -0.020145      3.077541
  C      -2.979082     -1.144600      3.246039
  C     -10.197338     -0.715035     10.987755
  C     -10.201712     -1.895583     10.016664
  C      -8.860307     -2.044114      9.328246
  O      -8.948611     -3.173857      8.419183
  C      -7.826814     -3.399547      7.672892
  O      -6.805013     -2.719509      7.756925
  N      -8.010991     -4.465298      6.854512
  C      -7.011275     -4.951720      5.919933
  C      -7.256396     -4.566093      4.436604
  C      -8.575278     -5.232576      3.970429
  C      -9.144125     -4.581734      2.707991
  C      -9.619016     -3.143122      3.008757
  C      -8.875482     -2.553874      4.219669
  C      -7.421720     -3.028820      4.279392
  C      -1.015228      2.649142      9.029734
  C      -1.768622      1.494381      8.369894
  C      -0.824333      0.376426      7.975724
  O      -1.613261     -0.679756      7.385440
  C      -0.890605     -1.716905      6.859200
  O       0.340315     -1.756853      6.856571
  N      -1.726554     -2.661356      6.358636
  C      -1.186184     -3.760317      5.587874
  C      -1.725383     -5.183845      5.871690
  C      -1.965549     -5.386081      7.382004
  C      -0.712361     -5.169686      8.249406
  C       0.569153     -5.749864      7.606429
  C       0.230851     -6.773409      6.523077
  C      -0.594724     -6.152325      5.385910
  H      -2.811638      3.996596     -1.171221
  H      -1.332082      3.075689     -1.524628
  H      -2.391979      2.576592     -0.190251
  H      -2.707306      1.088718     -2.226392
  H      -3.131904      2.505242     -3.190408
  H      -5.154879      1.288293     -2.518690
  H      -5.133892      2.908535     -1.746708
  H      -4.838648      0.364534      1.613477
  H      -4.732358     -2.381828      0.472514
  H      -5.332786     -1.997038      2.107627
  H      -2.108680     -2.320671      0.087368
  H      -2.256278     -0.662804      0.602760
  H       0.102940     -1.618036      0.902927
  H      -0.556746     -2.699146      2.130527
  H      -0.102592     -0.986477      3.632100
  H       0.073932      0.214627      2.351162
  H      -2.286891      0.693801      2.304528
  H      -1.894094      0.550999      4.016776
  H      -2.625231     -1.793889      4.052479
  H      -3.940960     -0.744068      3.598264
  H      -9.985251      0.229839     10.465368
  H      -9.433417     -0.843633     11.769235
  H     -11.171280     -0.611525     11.485461
  H     -10.984887     -1.757452      9.254312
  H     -10.437235     -2.828353     10.553390
  H      -8.050723     -2.229942     10.050623
  H      -8.592812     -1.147567      8.748610
  H      -8.901844     -4.944778      6.931221
  H      -6.967629     -6.051494      5.991036
  H      -6.038143     -4.555159      6.234823
  H      -8.451309     -6.318260      3.862517
  H      -9.315762     -5.105593      4.777124
  H      -9.969144     -5.186104      2.301517
  H      -8.366471     -4.556990      1.928035
  H      -9.454432     -2.508476      2.124123
  H     -10.703538     -3.134279      3.200399
  H      -9.391436     -2.827520      5.153504
  H      -8.895292     -1.453992      4.178045
  H      -6.899084     -2.505304      5.088728
  H      -6.911478     -2.743185      3.347591
  H      -1.702765      3.458630      9.311381
  H      -0.259277      3.072263      8.350756
  H      -0.495747      2.317480      9.941593
  H      -2.533240      1.096818      9.055975
  H      -2.299712      1.850781      7.472724
  H      -0.286230     -0.021414      8.851767
  H      -0.072668      0.719458      7.248294
  H      -2.726518     -2.420369      6.327923
  H      -0.108412     -3.744216      5.789737
  H      -1.311689     -3.581597      4.503108
  H      -2.769297     -4.706083      7.699172
  H      -2.343236     -6.411283      7.527976
  H      -0.574746     -4.095409      8.437143
  H      -0.885109     -5.636652      9.231639
  H       1.208953     -6.208590      8.375578
  H       1.165162     -4.937736      7.159101
  H      -0.335833     -7.605912      6.975062
  H       1.149396     -7.217067      6.107230
  H      -1.020948     -6.962475      4.780106
  H       0.071379     -5.593294      4.707087
  N      -4.480218     -2.979393      5.012427
  N      -4.632540     -2.111745      5.899715
  H      -5.477149     -2.241487      6.481676
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.073106312338
  N      -3.217965     -3.498039      2.313364
  C      -2.878047     -4.402972      1.205099
  C      -2.692705     -5.821759      1.709996
  N      -3.786092     -6.218973      2.622308
  C      -5.073481     -6.426378      1.940647
  C      -6.203541     -6.264624      2.938096
  N      -6.028204     -5.029399      3.717764
  Mo     -4.128369     -4.358045      3.877866
  N      -2.915818     -5.453161      5.051384
  C      -3.359542     -6.850805      4.970151
  C      -3.390270     -7.344398      3.515761
  H      -4.375170     -6.951466      5.393491
  H      -2.719770     -7.516685      5.571597
  H      -4.096709     -8.178663      3.395402
  H      -2.399107     -7.704312      3.206379
  H      -7.136600     -6.255951      2.356412
  H      -6.256729     -7.157085      3.594717
  H      -5.169421     -5.653253      1.164773
  H      -5.111711     -7.415670      1.449373
  H      -1.918419     -4.126158      0.741910
  H      -3.630353     -4.360744      0.393032
  H      -1.768641     -5.863072      2.302216
  H      -2.598024     -6.530360      0.865962
  C      -2.374595      2.998413     -1.170786
  C      -3.185480      2.125308     -2.126831
  C      -4.647758      1.980847     -1.730956
  O      -4.800251      1.410370     -0.406889
  C      -4.722489      0.042074     -0.345755
  O      -4.624085     -0.692778     -1.322488
  N      -4.789597     -0.361529      0.949911
  C      -4.590010     -1.735374      1.357114
  C      -3.189477     -2.044608      1.955566
  C      -2.082918     -1.702573      0.936087
  C      -0.699469     -1.765071      1.585558
  C      -0.545593     -0.658838      2.660327
  C      -1.909080     -0.070156      3.052527
  C      -2.943196     -1.181394      3.228669
  C     -10.261433     -0.598363     10.886993
  C     -10.225933     -1.810745      9.956844
  C      -8.870966     -1.955417      9.294944
  O      -8.923128     -3.117990      8.425313
  C      -7.797389     -3.336190      7.681337
  O      -6.795178     -2.624837      7.731175
  N      -7.961867     -4.433448      6.900468
  C      -6.961432     -4.915187      5.966537
  C      -7.230234     -4.562265      4.477071
  C      -8.544311     -5.248763      4.031497
  C      -9.122461     -4.628640      2.757591
  C      -9.609867     -3.188477      3.029516
  C      -8.867229     -2.565793      4.224006
  C      -7.409895     -3.026711      4.285402
  C      -1.118099      2.596238      9.133850
  C      -1.847185      1.448589      8.435463
  C      -0.882151      0.356744      8.017104
  O      -1.650604     -0.698033      7.398605
  C      -0.910838     -1.712066      6.850163
  O       0.319541     -1.734233      6.851440
  N      -1.732242     -2.665440      6.342398
  C      -1.174055     -3.752291      5.566977
  C      -1.693104     -5.187660      5.840700
  C      -1.948240     -5.402017      7.345350
  C      -0.706237     -5.171222      8.222752
  C       0.592243     -5.725588      7.589680
  C       0.284605     -6.748591      6.496675
  C      -0.538108     -6.133247      5.355849
  H      -2.791379      4.015600     -1.110322
  H      -1.329803      3.081658     -1.501346
  H      -2.372471      2.578012     -0.155027
  H      -2.741524      1.120874     -2.204820
  H      -3.165891      2.555130     -3.142370
  H      -5.191388      1.356107     -2.452641
  H      -5.135892      2.963098     -1.656100
  H      -4.814902      0.364100      1.659814
  H      -4.767724     -2.362279      0.472958
  H      -5.334777     -1.996862      2.125073
  H      -2.152375     -2.331608      0.039941
  H      -2.267516     -0.679111      0.578390
  H       0.084492     -1.672368      0.819788
  H      -0.567914     -2.757970      2.047578
  H      -0.058909     -1.070583      3.559092
  H       0.111104      0.142952      2.289817
  H      -2.243651      0.656766      2.294471
  H      -1.819493      0.488997      3.996529
  H      -2.581648     -1.845257      4.021447
  H      -3.892129     -0.772150      3.606400
  H     -10.059488      0.332506     10.336165
  H      -9.508085     -0.684546     11.684424
  H     -11.245097     -0.498106     11.365214
  H     -10.998918     -1.714673      9.177826
  H     -10.451827     -2.729533     10.520994
  H      -8.070272     -2.098460     10.037311
  H      -8.613607     -1.071749      8.690842
  H      -8.841251     -4.930398      6.995737
  H      -6.887085     -6.010874      6.063146
  H      -5.997213     -4.485303      6.261679
  H      -8.409816     -6.335477      3.942898
  H      -9.281488     -5.112451      4.838402
  H      -9.942464     -5.248268      2.365695
  H      -8.346484     -4.612921      1.975554
  H      -9.454223     -2.571983      2.130839
  H     -10.693230     -3.185590      3.225064
  H      -9.375700     -2.824521      5.165440
  H      -8.897977     -1.467723      4.158468
  H      -6.885439     -2.479915      5.075852
  H      -6.909538     -2.757781      3.342559
  H      -1.820617      3.386208      9.432783
  H      -0.363981      3.050561      8.473379
  H      -0.600191      2.247226     10.039973
  H      -2.610564      1.019573      9.103781
  H      -2.377246      1.821709      7.544458
  H      -0.339334     -0.051312      8.885388
  H      -0.133459      0.731493      7.302167
  H      -2.733936     -2.441861      6.316511
  H      -0.098311     -3.720814      5.773758
  H      -1.297578     -3.568738      4.481770
  H      -2.765454     -4.735645      7.658952
  H      -2.313151     -6.433114      7.482363
  H      -0.587858     -4.096093      8.417875
  H      -0.880959     -5.646302      9.199734
  H       1.232109     -6.176736      8.362402
  H       1.177752     -4.900369      7.153024
  H      -0.272475     -7.593727      6.936896
  H       1.214821     -7.173197      6.088645
  H      -0.941618     -6.944913      4.737432
  H       0.124583     -5.556802      4.689509
  N      -4.424220     -3.001765      5.008621
  N      -4.538238     -2.146454      5.906694
  H      -5.371461     -2.289995      6.520849
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.073516753026
  N      -3.213780     -3.493277      2.290186
  C      -2.880432     -4.407583      1.189019
  C      -2.690742     -5.821677      1.705531
  N      -3.781521     -6.212175      2.623766
  C      -5.070937     -6.422119      1.947500
  C      -6.198499     -6.248446      2.944968
  N      -6.026577     -5.002217      3.706002
  Mo     -4.122844     -4.337424      3.866987
  N      -2.907223     -5.429347      5.041027
  C      -3.355534     -6.825763      4.976448
  C      -3.385080     -7.329547      3.526414
  H      -4.369668     -6.925869      5.405461
  H      -2.714588     -7.488531      5.580240
  H      -4.089726     -8.166764      3.412739
  H      -2.392424     -7.689269      3.221032
  H      -7.132711     -6.250782      2.363628
  H      -6.248877     -7.132341      3.613644
  H      -5.166617     -5.656395      1.164173
  H      -5.114878     -7.416097      1.465696
  H      -1.923502     -4.135339      0.717196
  H      -3.637573     -4.373832      0.380560
  H      -1.765276     -5.854793      2.296122
  H      -2.595879     -6.537895      0.867732
  C      -2.406031      2.998660     -1.203763
  C      -3.194602      2.112890     -2.166836
  C      -4.660175      1.953730     -1.788970
  O      -4.822008      1.384712     -0.465964
  C      -4.731832      0.016886     -0.401012
  O      -4.617397     -0.719133     -1.374929
  N      -4.807697     -0.383650      0.895166
  C      -4.596063     -1.754112      1.308534
  C      -3.196603     -2.043368      1.918409
  C      -2.089477     -1.697815      0.900187
  C      -0.708489     -1.732382      1.556732
  C      -0.575982     -0.609407      2.616962
  C      -1.950174     -0.038018      2.998023
  C      -2.967751     -1.163152      3.183229
  C     -10.303048     -0.656660     10.908573
  C     -10.250303     -1.867104      9.976822
  C      -8.896649     -1.986038      9.306857
  O      -8.930981     -3.148885      8.440157
  C      -7.806951     -3.336182      7.687450
  O      -6.826335     -2.596503      7.731177
  N      -7.949364     -4.436923      6.907062
  C      -6.945438     -4.889623      5.961351
  C      -7.225823     -4.538988      4.471696
  C      -8.535163     -5.236687      4.032868
  C      -9.111757     -4.631602      2.751368
  C      -9.612169     -3.193756      3.009641
  C      -8.880032     -2.556648      4.202950
  C      -7.418839     -3.003906      4.270696
  C      -1.001617      2.578729      9.210557
  C      -1.745847      1.430609      8.529092
  C      -0.790612      0.342652      8.077847
  O      -1.575025     -0.707810      7.475285
  C      -0.852205     -1.722699      6.905001
  O       0.377472     -1.749484      6.878417
  N      -1.691602     -2.657155      6.391328
  C      -1.158262     -3.739715      5.593016
  C      -1.699183     -5.169258      5.853710
  C      -1.983230     -5.382159      7.353023
  C      -0.752727     -5.171789      8.251803
  C       0.548054     -5.744571      7.640781
  C       0.244658     -6.760857      6.539967
  C      -0.546350     -6.129226      5.385735
  H      -2.834459      4.011582     -1.153448
  H      -1.357701      3.091686     -1.520300
  H      -2.413447      2.582589     -0.186146
  H      -2.738656      1.113050     -2.234366
  H      -3.166512      2.538571     -3.183931
  H      -5.187822      1.321932     -2.516417
  H      -5.159478      2.931028     -1.722682
  H      -4.845220      0.343496      1.602789
  H      -4.758775     -2.385188      0.424389
  H      -5.344528     -2.022314      2.070404
  H      -2.145632     -2.338497      0.011431
  H      -2.286793     -0.681468      0.529184
  H       0.077991     -1.639288      0.793554
  H      -0.566132     -2.716647      2.033538
  H      -0.086075     -1.001326      3.522276
  H       0.069211      0.198020      2.238321
  H      -2.293430      0.674794      2.230340
  H      -1.872896      0.533400      3.935839
  H      -2.599689     -1.813302      3.984552
  H      -3.924290     -0.764552      3.553891
  H     -10.121726      0.278490     10.357756
  H      -9.543358     -0.729683     11.701262
  H     -11.285520     -0.575411     11.392752
  H     -11.029180     -1.784991      9.202123
  H     -10.455861     -2.790565     10.541136
  H      -8.089549     -2.112780     10.045627
  H      -8.660774     -1.096899      8.701846
  H      -8.816847     -4.953199      7.004731
  H      -6.844471     -5.983172      6.054072
  H      -5.989397     -4.440124      6.251771
  H      -8.393671     -6.323047      3.952980
  H      -9.274932     -5.097393      4.837311
  H      -9.924892     -5.260718      2.360245
  H      -8.331187     -4.615987      1.973793
  H      -9.456999     -2.582868      2.106977
  H     -10.696517     -3.198566      3.200333
  H      -9.389584     -2.815681      5.143886
  H      -8.921587     -1.459287      4.130785
  H      -6.899464     -2.447111      5.056489
  H      -6.920464     -2.737309      3.326530
  H      -1.698110      3.364977      9.532680
  H      -0.268589      3.038298      8.530273
  H      -0.456339      2.228425     10.100015
  H      -2.488191      0.995909      9.217012
  H      -2.303245      1.803764      7.655137
  H      -0.222414     -0.068682      8.928378
  H      -0.062420      0.723388      7.344569
  H      -2.694781     -2.424006      6.390826
  H      -0.080684     -3.729587      5.792944
  H      -1.286201     -3.540260      4.511099
  H      -2.795439     -4.704212      7.654470
  H      -2.366769     -6.407271      7.482297
  H      -0.621016     -4.099003      8.450970
  H      -0.951434     -5.645849      9.225067
  H       1.167412     -6.206185      8.424088
  H       1.152871     -4.927329      7.215841
  H      -0.333968     -7.597974      6.967801
  H       1.175795     -7.199459      6.148804
  H      -0.949425     -6.931543      4.754316
  H       0.136381     -5.559045      4.734929
  N      -4.413370     -2.975229      4.983329
  N      -4.523866     -2.114759      5.878131
  H      -5.376248     -2.234405      6.470540
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.073888703912
  N      -3.199659     -3.495286      2.275296
  C      -2.875848     -4.407732      1.171460
  C      -2.683642     -5.822778      1.685781
  N      -3.773245     -6.214891      2.604585
  C      -5.063698     -6.420609      1.928900
  C      -6.191787     -6.240594      2.924534
  N      -6.024503     -4.987702      3.675745
  Mo     -4.116516     -4.337010      3.852063
  N      -2.903542     -5.437003      5.018914
  C      -3.357763     -6.831314      4.959020
  C      -3.380065     -7.332054      3.507804
  H      -4.371844     -6.933884      5.390391
  H      -2.717146     -7.496761      5.561339
  H      -4.082325     -8.171995      3.389295
  H      -2.384160     -7.688157      3.207807
  H      -7.125395     -6.251212      2.341469
  H      -6.240062     -7.120555      3.599651
  H      -5.156221     -5.656848      1.143270
  H      -5.113555     -7.416133      1.449052
  H      -1.920936     -4.136426      0.692589
  H      -3.638765     -4.372819      0.367462
  H      -1.757508     -5.854145      2.275238
  H      -2.588183     -6.538449      0.846719
  C      -2.369500      3.012756     -1.175192
  C      -3.164207      2.136877     -2.142214
  C      -4.630518      1.985245     -1.763823
  O      -4.793019      1.407898     -0.445305
  C      -4.712237      0.038600     -0.391318
  O      -4.608412     -0.690419     -1.371673
  N      -4.785820     -0.371071      0.902458
  C      -4.577996     -1.746539      1.306100
  C      -3.177284     -2.045683      1.907341
  C      -2.076778     -1.704932      0.880056
  C      -0.691212     -1.741898      1.526057
  C      -0.547935     -0.615586      2.581425
  C      -1.918204     -0.043131      2.975365
  C      -2.934979     -1.167649      3.170757
  C     -10.203064     -0.776108     11.025668
  C     -10.161830     -1.972806     10.075803
  C      -8.830779     -2.057549      9.356144
  O      -8.872419     -3.210334      8.480442
  C      -7.768578     -3.368383      7.693991
  O      -6.801869     -2.610814      7.722079
  N      -7.910827     -4.466581      6.909437
  C      -6.921171     -4.896508      5.936604
  C      -7.216200     -4.523248      4.455316
  C      -8.540121     -5.198731      4.027022
  C      -9.116282     -4.576314      2.753961
  C      -9.597324     -3.135150      3.027813
  C      -8.850023     -2.519297      4.222977
  C      -7.393061     -2.982908      4.273822
  C      -1.107120      2.644976      9.056273
  C      -1.830512      1.482638      8.376717
  C      -0.865691      0.378445      7.987559
  O      -1.632064     -0.681305      7.381324
  C      -0.892121     -1.716055      6.870018
  O       0.336916     -1.752544      6.905861
  N      -1.714636     -2.653489      6.334370
  C      -1.154717     -3.763153      5.593347
  C      -1.724024     -5.177977      5.871068
  C      -2.063796     -5.351672      7.364564
  C      -0.860606     -5.154014      8.304124
  C       0.445904     -5.769321      7.751027
  C       0.156637     -6.800336      6.659682
  C      -0.574524     -6.172015      5.464472
  H      -2.790930      4.028493     -1.120426
  H      -1.320363      3.099852     -1.491005
  H      -2.380163      2.592182     -0.159491
  H      -2.714796      1.134388     -2.214225
  H      -3.133876      2.566932     -3.157558
  H      -5.163205      1.362479     -2.495542
  H      -5.123039      2.965563     -1.689893
  H      -4.813983      0.351100      1.615207
  H      -4.746474     -2.370271      0.417843
  H      -5.324583     -2.017899      2.068116
  H      -2.141764     -2.347420     -0.007044
  H      -2.273978     -0.688459      0.508365
  H       0.090063     -1.653980      0.756549
  H      -0.549242     -2.724567      2.005740
  H      -0.049621     -1.005514      3.482927
  H       0.094233      0.190955      2.194735
  H      -2.268280      0.669738      2.210242
  H      -1.831670      0.528959      3.912144
  H      -2.560063     -1.818917      3.967742
  H      -3.887454     -0.768872      3.551650
  H     -10.058982      0.169656     10.481946
  H      -9.413669     -0.845651     11.789051
  H     -11.168717     -0.719966     11.546179
  H     -10.969159     -1.895592      9.330283
  H     -10.330088     -2.907375     10.634284
  H      -7.996146     -2.175912     10.065312
  H      -8.635758     -1.156341      8.754950
  H      -8.772274     -4.990523      7.015157
  H      -6.814148     -5.990893      6.007882
  H      -5.961778     -4.450616      6.220525
  H      -8.416402     -6.286011      3.938902
  H      -9.271394     -5.052615      4.839167
  H      -9.939755     -5.191874      2.361930
  H      -8.339095     -4.563686      1.973043
  H      -9.439607     -2.517657      2.129834
  H     -10.680838     -3.128752      3.225356
  H      -9.356211     -2.785402      5.164553
  H      -8.881423     -1.420545      4.164154
  H      -6.859369     -2.440766      5.061116
  H      -6.900073     -2.712812      3.328674
  H      -1.811419      3.441802      9.332605
  H      -0.347266      3.084431      8.392244
  H      -0.596619      2.315137      9.973883
  H      -2.599863      1.067647      9.046777
  H      -2.353797      1.834618      7.473773
  H      -0.331433     -0.014411      8.868614
  H      -0.107762      0.738440      7.273535
  H      -2.720077     -2.411699      6.280127
  H      -0.086500     -3.759169      5.840706
  H      -1.232166     -3.595186      4.501889
  H      -2.868437     -4.648498      7.624325
  H      -2.477755     -6.363384      7.501653
  H      -0.708957     -4.081439      8.488722
  H      -1.105148     -5.604926      9.278985
  H       1.026244     -6.228930      8.565338
  H       1.084002     -4.975024      7.331226
  H      -0.458772     -7.613924      7.081895
  H       1.090619     -7.270288      6.312691
  H      -0.972549     -6.975024      4.829706
  H       0.144605     -5.628492      4.830522
  N      -4.404929     -2.980362      4.967608
  N      -4.518078     -2.122637      5.869801
  H      -5.400363     -2.202302      6.410294
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.074255224832
  N      -3.209840     -3.506697      2.255587
  C      -2.902943     -4.423012      1.150114
  C      -2.695560     -5.834757      1.667934
  N      -3.769277     -6.227298      2.604889
  C      -5.068383     -6.443922      1.949345
  C      -6.183574     -6.259422      2.958754
  N      -6.013451     -4.995747      3.691398
  Mo     -4.105040     -4.342611      3.848016
  N      -2.870789     -5.432998      4.999455
  C      -3.325383     -6.828434      4.956550
  C      -3.360546     -7.336846      3.508688
  H      -4.333260     -6.931256      5.401745
  H      -2.675667     -7.488418      5.554745
  H      -4.058600     -8.181821      3.401066
  H      -2.365237     -7.687822      3.200937
  H      -7.124905     -6.282911      2.389044
  H      -6.217402     -7.130996      3.645647
  H      -5.175200     -5.687883      1.158275
  H      -5.121181     -7.443835      1.478998
  H      -1.957889     -4.150039      0.652518
  H      -3.680483     -4.394728      0.360078
  H      -1.760247     -5.858248      2.243058
  H      -2.609244     -6.553887      0.830858
  C      -2.385992      2.976137     -1.193370
  C      -3.213053      2.117082     -2.148269
  C      -4.674759      1.989701     -1.743791
  O      -4.822211      1.411983     -0.423640
  C      -4.759658      0.041919     -0.373456
  O      -4.685591     -0.686983     -1.356576
  N      -4.806305     -0.368732      0.921519
  C      -4.598710     -1.746481      1.318572
  C      -3.185652     -2.058572      1.884632
  C      -2.108302     -1.731459      0.828746
  C      -0.707343     -1.781980      1.439165
  C      -0.525402     -0.654986      2.487629
  C      -1.879099     -0.068664      2.916632
  C      -2.900852     -1.183266      3.140395
  C     -10.287037     -0.705843     10.945282
  C     -10.215537     -1.923437     10.024243
  C      -8.884748     -1.988276      9.301183
  O      -8.896126     -3.163461      8.453891
  C      -7.789935     -3.318142      7.669313
  O      -6.839068     -2.539676      7.674844
  N      -7.908790     -4.439602      6.913781
  C      -6.910532     -4.875117      5.952720
  C      -7.201934     -4.518182      4.468738
  C      -8.531629     -5.188398      4.049889
  C      -9.107495     -4.571925      2.773616
  C      -9.578090     -3.125660      3.039460
  C      -8.822356     -2.507538      4.228305
  C      -7.368085     -2.979588      4.276004
  C      -1.122127      2.571386      9.238300
  C      -1.840832      1.417904      8.539547
  C      -0.866253      0.345501      8.090835
  O      -1.628824     -0.706113      7.466200
  C      -0.884273     -1.711888      6.906006
  O       0.345412     -1.738245      6.927484
  N      -1.704648     -2.647193      6.364002
  C      -1.145677     -3.736187      5.593364
  C      -1.692504     -5.163228      5.854915
  C      -2.025791     -5.360869      7.347395
  C      -0.824452     -5.156312      8.288113
  C       0.490944     -5.740690      7.723414
  C       0.216731     -6.762916      6.620364
  C      -0.525070     -6.130088      5.434697
  H      -2.788322      3.999011     -1.128651
  H      -1.341224      3.045557     -1.527500
  H      -2.386096      2.552951     -0.178680
  H      -2.782518      1.107119     -2.230593
  H      -3.193306      2.549095     -3.163057
  H      -5.231275      1.377787     -2.466866
  H      -5.149213      2.977971     -1.658611
  H      -4.808809      0.353148      1.635197
  H      -4.794238     -2.367735      0.434105
  H      -5.328323     -2.013189      2.098397
  H      -2.203050     -2.375218     -0.054801
  H      -2.304203     -0.713730      0.459736
  H       0.055058     -1.704205      0.649864
  H      -0.563809     -2.765064      1.917524
  H      -0.006930     -1.048349      3.376521
  H       0.113789      0.144780      2.082308
  H      -2.242318      0.646882      2.160038
  H      -1.762249      0.503489      3.850043
  H      -2.509446     -1.837855      3.926623
  H      -3.838580     -0.775968      3.547204
  H     -10.171515      0.230252     10.378520
  H      -9.493280     -0.734995     11.706764
  H     -11.252095     -0.664257     11.468375
  H     -11.027278     -1.886886      9.280332
  H     -10.355686     -2.848618     10.605701
  H      -8.045064     -2.065011     10.009824
  H      -8.718298     -1.096726      8.677801
  H      -8.764474     -4.972134      7.025803
  H      -6.798277     -5.968370      6.035363
  H      -5.954509     -4.420813      6.236552
  H      -8.416357     -6.277446      3.971182
  H      -9.258925     -5.029688      4.863021
  H      -9.935979     -5.184873      2.387871
  H      -8.332127     -4.569504      1.990960
  H      -9.419125     -2.514870      2.137136
  H     -10.660809     -3.110493      3.240720
  H      -9.326247     -2.765879      5.173520
  H      -8.847610     -1.408986      4.163942
  H      -6.828210     -2.435585      5.058673
  H      -6.876520     -2.720117      3.327051
  H      -1.833893      3.345157      9.557593
  H      -0.387529      3.046455      8.570345
  H      -0.582655      2.222263     10.131889
  H      -2.585217      0.966516      9.214431
  H      -2.393478      1.787972      7.661414
  H      -0.304243     -0.067188      8.945074
  H      -0.132185      0.743316      7.372064
  H      -2.713299     -2.419690      6.339403
  H      -0.073315     -3.724210      5.823157
  H      -1.243148     -3.549483      4.506756
  H      -2.840398     -4.673931      7.618246
  H      -2.423304     -6.380738      7.472492
  H      -0.691045     -4.084075      8.488370
  H      -1.059216     -5.625715      9.256577
  H       1.082399     -6.199513      8.530130
  H       1.112572     -4.929525      7.310639
  H      -0.384838     -7.591778      7.032571
  H       1.157837     -7.212990      6.266242
  H      -0.906486     -6.928808      4.785311
  H       0.184655     -5.562142      4.811415
  N      -4.381563     -2.981375      4.962178
  N      -4.482289     -2.119545      5.863068
  H      -5.355017     -2.193430      6.416136
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.074523792320
  N      -3.215026     -3.517547      2.250706
  C      -2.926156     -4.434971      1.140549
  C      -2.703674     -5.845196      1.656283
  N      -3.762443     -6.241245      2.608303
  C      -5.068775     -6.467431      1.969317
  C      -6.172181     -6.280142      2.990615
  N      -6.000496     -5.006527      3.704053
  Mo     -4.092605     -4.353161      3.852492
  N      -2.840211     -5.437503      4.985998
  C      -3.296836     -6.833479      4.956952
  C      -3.339870     -7.345178      3.511166
  H      -4.298963     -6.936980      5.413628
  H      -2.639263     -7.489425      5.550216
  H      -4.031287     -8.195824      3.409757
  H      -2.343499     -7.688472      3.198778
  H      -7.121374     -6.315964      2.434444
  H      -6.191925     -7.142372      3.689224
  H      -5.188602     -5.717689      1.174326
  H      -5.123408     -7.470446      1.506782
  H      -1.992305     -4.159933      0.624794
  H      -3.718625     -4.410447      0.365884
  H      -1.759819     -5.862718      2.217571
  H      -2.625589     -6.564462      0.819022
  C      -2.432385      2.985868     -1.122657
  C      -3.281423      2.148963     -2.077982
  C      -4.738109      2.028496     -1.653405
  O      -4.869629      1.433621     -0.338861
  C      -4.812756      0.063362     -0.307158
  O      -4.765169     -0.654333     -1.299936
  N      -4.835575     -0.363179      0.983688
  C      -4.621318     -1.745656      1.358195
  C      -3.195398     -2.067600      1.886085
  C      -2.144951     -1.733344      0.804991
  C      -0.728614     -1.792343      1.377403
  C      -0.517092     -0.676090      2.431579
  C      -1.857456     -0.091952      2.903482
  C      -2.875016     -1.206866      3.143125
  C     -10.380263     -0.644412     10.849712
  C     -10.280383     -1.879665      9.955315
  C      -8.945517     -1.932157      9.238241
  O      -8.927963     -3.126850      8.417757
  C      -7.815685     -3.282241      7.642535
  O      -6.876967     -2.488071      7.632053
  N      -7.912667     -4.422573      6.912224
  C      -6.905113     -4.860404      5.963329
  C      -7.189837     -4.522889      4.473376
  C      -8.510244     -5.208066      4.050979
  C      -9.077680     -4.612242      2.760989
  C      -9.561367     -3.166071      3.005051
  C      -8.820974     -2.528487      4.193344
  C      -7.363851     -2.988668      4.258041
  C      -1.038673      2.552236      9.258992
  C      -1.765335      1.408470      8.553177
  C      -0.798953      0.330100      8.100916
  O      -1.569131     -0.709802      7.465152
  C      -0.832689     -1.722956      6.907421
  O       0.396074     -1.767320      6.940255
  N      -1.660699     -2.642122      6.349941
  C      -1.110479     -3.738846      5.585466
  C      -1.667369     -5.162409      5.850742
  C      -2.015834     -5.349662      7.341000
  C      -0.821673     -5.145796      8.290607
  C       0.496170     -5.736573      7.738438
  C       0.226138     -6.766829      6.642356
  C      -0.500087     -6.136813      5.446784
  H      -2.823766      4.011367     -1.036908
  H      -1.391964      3.050398     -1.470903
  H      -2.421872      2.547470     -0.114399
  H      -2.861458      1.136447     -2.181428
  H      -3.272489      2.595521     -3.086503
  H      -5.310925      1.431527     -2.376138
  H      -5.202702      3.019283     -1.546997
  H      -4.817780      0.350286      1.705836
  H      -4.839084     -2.355108      0.470556
  H      -5.333100     -2.021003      2.151360
  H      -2.265390     -2.367890     -0.081660
  H      -2.348101     -0.711958      0.450739
  H       0.013048     -1.708247      0.569445
  H      -0.574579     -2.780335      1.842130
  H       0.024748     -1.079669      3.301825
  H       0.111827      0.126980      2.017343
  H      -2.239453      0.632404      2.164957
  H      -1.714124      0.469976      3.839224
  H      -2.462092     -1.870979      3.911089
  H      -3.800425     -0.803187      3.580222
  H     -10.281954      0.281623     10.263554
  H      -9.588882     -0.641198     11.614209
  H     -11.347846     -0.611692     11.368587
  H     -11.089924     -1.876008      9.208074
  H     -10.403492     -2.794874     10.556021
  H      -8.107354     -1.973982      9.951350
  H      -8.796942     -1.051322      8.595237
  H      -8.763135     -4.963059      7.028264
  H      -6.785663     -5.951851      6.058831
  H      -5.954196     -4.396211      6.249325
  H      -8.386358     -6.297838      3.987434
  H      -9.244974     -5.043627      4.855091
  H      -9.897151     -5.235983      2.373853
  H      -8.293608     -4.613310      1.986964
  H      -9.398161     -2.564754      2.097287
  H     -10.645762     -3.156017      3.196158
  H      -9.330365     -2.780763      5.136951
  H      -8.854516     -1.431134      4.117025
  H      -6.835069     -2.430656      5.037336
  H      -6.867908     -2.738672      3.308567
  H      -1.744765      3.330083      9.580685
  H      -0.298877      3.024586      8.594927
  H      -0.503995      2.194244     10.151885
  H      -2.514780      0.959452      9.224225
  H      -2.313345      1.786990      7.675502
  H      -0.244287     -0.093809      8.954231
  H      -0.058306      0.726387      7.388207
  H      -2.664230     -2.401895      6.320841
  H      -0.039003     -3.735319      5.819321
  H      -1.201331     -3.554990      4.497838
  H      -2.828728     -4.656778      7.601994
  H      -2.419195     -6.366851      7.468760
  H      -0.686685     -4.073358      8.488638
  H      -1.066441     -5.611300      9.257932
  H       1.082335     -6.189435      8.552004
  H       1.120709     -4.929669      7.321399
  H      -0.383771     -7.589115      7.055182
  H       1.167478     -7.224557      6.299622
  H      -0.876985     -6.935161      4.794618
  H       0.218868     -5.573232      4.830400
  N      -4.360030     -2.989905      4.968977
  N      -4.453169     -2.129604      5.870195
  H      -5.338514     -2.182092      6.414309
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.074732469729
  N      -3.211699     -3.524535      2.236960
  C      -2.941624     -4.441444      1.121443
  C      -2.705850     -5.850636      1.633395
  N      -3.751524     -6.250389      2.597770
  C      -5.063205     -6.484129      1.971332
  C      -6.158154     -6.293492      3.000813
  N      -5.986819     -5.010946      3.698744
  Mo     -4.078326     -4.360652      3.844524
  N      -2.814028     -5.441207      4.965825
  C      -3.273145     -6.837055      4.943896
  C      -3.317162     -7.349911      3.499364
  H      -4.272643     -6.940981      5.406008
  H      -2.611378     -7.490598      5.535159
  H      -4.000680     -8.207034      3.399254
  H      -2.317719     -7.683996      3.186499
  H      -7.112427     -6.341013      2.454973
  H      -6.165380     -7.147903      3.709086
  H      -5.192666     -5.739712      1.173004
  H      -5.118448     -7.490051      1.515373
  H      -2.019371     -4.164150      0.586663
  H      -3.749787     -4.419836      0.363027
  H      -1.754540     -5.864000      2.181932
  H      -2.635625     -6.569033      0.794727
  C      -2.456976      2.971465     -1.108663
  C      -3.324782      2.147659     -2.058503
  C      -4.777534      2.038229     -1.617438
  O      -4.898307      1.438684     -0.303818
  C      -4.846869      0.068372     -0.278155
  O      -4.820095     -0.645790     -1.274296
  N      -4.851759     -0.363529      1.011336
  C      -4.632424     -1.747729      1.376297
  C      -3.197609     -2.073850      1.875181
  C      -2.170831     -1.735781      0.772420
  C      -0.742030     -1.789272      1.313716
  C      -0.512045     -0.675590      2.366777
  C      -1.843292     -0.098808      2.871935
  C      -2.851258     -1.218479      3.129045
  C     -10.342979     -0.583732     10.818739
  C     -10.245708     -1.829412      9.938634
  C      -8.921196     -1.878720      9.202325
  O      -8.902838     -3.085332      8.400096
  C      -7.795046     -3.245780      7.620744
  O      -6.861483     -2.445853      7.592803
  N      -7.887240     -4.399079      6.910445
  C      -6.884418     -4.843842      5.959789
  C      -7.174599     -4.520499      4.467158
  C      -8.496039     -5.211242      4.056316
  C      -9.063625     -4.632688      2.758589
  C      -9.548076     -3.183580      2.985206
  C      -8.807912     -2.531449      4.165829
  C      -7.350136     -2.989360      4.234100
  C      -1.080381      2.520521      9.331029
  C      -1.798527      1.376397      8.617447
  C      -0.823956      0.309624      8.155120
  O      -1.586027     -0.729163      7.507313
  C      -0.841730     -1.735914      6.948120
  O       0.387243     -1.773323      6.984853
  N      -1.661836     -2.647087      6.366719
  C      -1.103112     -3.735949      5.598122
  C      -1.655491     -5.163713      5.850341
  C      -2.027009     -5.357361      7.333880
  C      -0.847741     -5.158437      8.303321
  C       0.479235     -5.742673      7.766358
  C       0.226162     -6.770418      6.663927
  C      -0.480215     -6.134314      5.460169
  H      -2.837481      4.000150     -1.013053
  H      -1.420006      3.027918     -1.468425
  H      -2.439193      2.527533     -0.102955
  H      -2.915386      1.131840     -2.171847
  H      -3.323115      2.599125     -3.064848
  H      -5.364269      1.449457     -2.335702
  H      -5.232117      3.032441     -1.500869
  H      -4.816948      0.347471      1.735408
  H      -4.868111     -2.353321      0.490396
  H      -5.329244     -2.024885      2.181546
  H      -2.308882     -2.370400     -0.111698
  H      -2.385355     -0.715040      0.422816
  H      -0.018273     -1.699298      0.490319
  H      -0.572974     -2.777800      1.771606
  H       0.050809     -1.080596      3.222960
  H       0.103916      0.131870      1.941781
  H      -2.244245      0.628192      2.146305
  H      -1.680659      0.459133      3.806905
  H      -2.417412     -1.885486      3.882957
  H      -3.767389     -0.820952      3.590175
  H     -10.261597      0.335663     10.219711
  H      -9.540276     -0.564425     11.571065
  H     -11.302918     -0.552821     11.351677
  H     -11.066453     -1.842625      9.203848
  H     -10.351154     -2.737889     10.552692
  H      -8.071989     -1.900823      9.903000
  H      -8.792147     -1.006373      8.543377
  H      -8.734672     -4.941580      7.038503
  H      -6.766750     -5.934672      6.063408
  H      -5.931345     -4.379923      6.238984
  H      -8.373833     -6.301927      4.008790
  H      -9.229120     -5.034203      4.858954
  H      -9.882408     -5.261578      2.378630
  H      -8.278616     -4.642768      1.985383
  H      -9.385103     -2.592851      2.070485
  H     -10.632435     -3.171561      3.176254
  H      -9.316246     -2.773961      5.112393
  H      -8.843260     -1.435074      4.077611
  H      -6.821149     -2.421709      5.005852
  H      -6.857657     -2.750689      3.280249
  H      -1.792555      3.289697      9.660090
  H      -0.345850      3.004406      8.669468
  H      -0.541121      2.160049     10.220152
  H      -2.543031      0.915552      9.286016
  H      -2.351185      1.756931      7.743560
  H      -0.267168     -0.119318      9.004399
  H      -0.085405      0.718895      7.447537
  H      -2.666399     -2.412474      6.338193
  H      -0.033182     -3.729842      5.838165
  H      -1.188474     -3.545287      4.511495
  H      -2.843806     -4.665664      7.586191
  H      -2.431353     -6.375398      7.450742
  H      -0.718019     -4.087490      8.512426
  H      -1.106436     -5.632569      9.262680
  H       1.057144     -6.195085      8.586006
  H       1.105136     -4.932293      7.358216
  H      -0.390419     -7.593825      7.064467
  H       1.172440     -7.227312      6.334041
  H      -0.844144     -6.927618      4.794320
  H       0.249165     -5.564983      4.861694
  N      -4.340069     -2.993712      4.960701
  N      -4.431043     -2.131548      5.860343
  H      -5.334933     -2.149823      6.376562
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.074916676929
  N      -3.212569     -3.521748      2.233943
  C      -2.961777     -4.433419      1.109650
  C      -2.706919     -5.842058      1.612707
  N      -3.736211     -6.251641      2.590082
  C      -5.052212     -6.497666      1.976427
  C      -6.138921     -6.310064      3.014884
  N      -5.973237     -5.018780      3.699930
  Mo     -4.065972     -4.365894      3.844783
  N      -2.785716     -5.440013      4.951847
  C      -3.244145     -6.836587      4.932259
  C      -3.284747     -7.347134      3.487934
  H      -4.242067     -6.943891      5.397326
  H      -2.577216     -7.487277      5.521279
  H      -3.955254     -8.214443      3.385570
  H      -2.279837     -7.665419      3.175464
  H      -7.097674     -6.372716      2.479957
  H      -6.128648     -7.158082      3.730823
  H      -5.194827     -5.757509      1.176546
  H      -5.102575     -7.506033      1.525227
  H      -2.054658     -4.148927      0.552815
  H      -3.788519     -4.415630      0.371057
  H      -1.747194     -5.850177      2.146128
  H      -2.644268     -6.556722      0.770044
  C      -2.471326      2.940704     -1.110305
  C      -3.371017      2.133464     -2.044570
  C      -4.817204      2.049423     -1.576894
  O      -4.924445      1.452594     -0.260703
  C      -4.887528      0.081932     -0.234924
  O      -4.889039     -0.632507     -1.231431
  N      -4.868166     -0.350221      1.054468
  C      -4.647136     -1.735627      1.414455
  C      -3.203193     -2.069569      1.878196
  C      -2.204683     -1.729689      0.750002
  C      -0.761448     -1.773760      1.253259
  C      -0.509653     -0.661329      2.302604
  C      -1.829097     -0.093598      2.846548
  C      -2.824098     -1.219378      3.126384
  C     -10.378915     -0.549070     10.769256
  C     -10.268034     -1.803537      9.903190
  C      -8.949252     -1.838231      9.156267
  O      -8.914400     -3.056212      8.372278
  C      -7.802017     -3.214089      7.599526
  O      -6.880193     -2.401106      7.560193
  N      -7.875239     -4.381126      6.909674
  C      -6.869468     -4.827185      5.961903
  C      -7.162832     -4.521996      4.465569
  C      -8.486635     -5.219130      4.071217
  C      -9.058809     -4.660680      2.766757
  C      -9.543936     -3.208652      2.974259
  C      -8.800804     -2.538905      4.143095
  C      -7.342079     -2.994837      4.212214
  C      -1.049694      2.476672      9.400278
  C      -1.770339      1.346295      8.667516
  C      -0.797738      0.285559      8.187384
  O      -1.560849     -0.737299      7.515201
  C      -0.817368     -1.741009      6.949165
  O       0.410626     -1.791560      7.006634
  N      -1.637129     -2.641202      6.351140
  C      -1.079036     -3.737676      5.593613
  C      -1.638181     -5.161936      5.850590
  C      -2.031332     -5.342680      7.329754
  C      -0.863294     -5.151235      8.314921
  C       0.465630     -5.747129      7.796094
  C       0.216302     -6.781693      6.698934
  C      -0.466585     -6.144923      5.481923
  H      -2.831482      3.975916     -1.006747
  H      -1.440300      2.978968     -1.489119
  H      -2.442971      2.495248     -0.105614
  H      -2.981786      1.110645     -2.166004
  H      -3.379473      2.585595     -3.050591
  H      -5.427411      1.470505     -2.283560
  H      -5.252286      3.051290     -1.452227
  H      -4.807990      0.361078      1.776582
  H      -4.908226     -2.340242      0.534918
  H      -5.325069     -2.007660      2.236645
  H      -2.362615     -2.367849     -0.128631
  H      -2.433401     -0.710987      0.402900
  H      -0.060347     -1.676648      0.411180
  H      -0.572087     -2.762013      1.703452
  H       0.077853     -1.066474      3.142028
  H       0.090338      0.150902      1.863897
  H      -2.253027      0.635318      2.136113
  H      -1.643380      0.461250      3.779105
  H      -2.364179     -1.889186      3.861992
  H      -3.727532     -0.829336      3.617302
  H     -10.317863      0.364384     10.158859
  H      -9.570466     -0.507885     11.514471
  H     -11.334833     -0.527795     11.309861
  H     -11.094863     -1.839714      9.176106
  H     -10.351938     -2.706200     10.528942
  H      -8.093403     -1.833467      9.849028
  H      -8.843166     -0.974039      8.482403
  H      -8.715485     -4.932376      7.046430
  H      -6.749207     -5.916699      6.075200
  H      -5.917889     -4.358520      6.237442
  H      -8.366882     -6.310272      4.042891
  H      -9.215876     -5.027165      4.874257
  H      -9.878056     -5.295528      2.397988
  H      -8.275609     -4.680942      1.991753
  H      -9.384364     -2.630544      2.050853
  H     -10.627776     -3.194767      3.168438
  H      -9.305943     -2.768060      5.094673
  H      -8.837853     -1.443866      4.039461
  H      -6.810396     -2.415415      4.973511
  H      -6.856762     -2.769819      3.252112
  H      -1.760339      3.241545      9.742575
  H      -0.314427      2.970277      8.746799
  H      -0.510914      2.100140     10.283036
  H      -2.515771      0.875740      9.328162
  H      -2.321986      1.742724      7.800215
  H      -0.245905     -0.162907      9.029682
  H      -0.055193      0.706652      7.490899
  H      -2.641477     -2.402142      6.316937
  H      -0.010349     -3.733977      5.838394
  H      -1.158854     -3.553563      4.505812
  H      -2.844580     -4.641417      7.567312
  H      -2.446230     -6.356233      7.446928
  H      -0.727863     -4.081388      8.525486
  H      -1.138441     -5.623113      9.270938
  H       1.033310     -6.195393      8.625188
  H       1.099350     -4.943761      7.386401
  H      -0.414501     -7.595298      7.097667
  H       1.161667     -7.251363      6.384570
  H      -0.827997     -6.936503      4.811880
  H       0.278298     -5.584613      4.894116
  N      -4.327391     -2.996405      4.962043
  N      -4.417441     -2.132383      5.859503
  H      -5.333033     -2.122937      6.350048
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.075054395726
  N      -3.217342     -3.523972      2.217000
  C      -2.980759     -4.434954      1.089098
  C      -2.714389     -5.842276      1.588841
  N      -3.730365     -6.254987      2.578587
  C      -5.051191     -6.511666      1.978978
  C      -6.128580     -6.324534      3.027135
  N      -5.965068     -5.026060      3.699188
  Mo     -4.058105     -4.369459      3.834693
  N      -2.765474     -5.436053      4.934809
  C      -3.223618     -6.833409      4.917687
  C      -3.263211     -7.345381      3.474956
  H      -4.221383     -6.941493      5.383275
  H      -2.555464     -7.481856      5.507572
  H      -3.923478     -8.220875      3.374318
  H      -2.255020     -7.651482      3.160814
  H      -7.092898     -6.399165      2.503892
  H      -6.102682     -7.166485      3.749820
  H      -5.205706     -5.776136      1.177119
  H      -5.098820     -7.522686      1.533606
  H      -2.084183     -4.148667      0.516603
  H      -3.819658     -4.420688      0.363965
  H      -1.748243     -5.847039      2.110538
  H      -2.659270     -6.556685      0.745337
  C      -2.467045      2.911382     -1.109961
  C      -3.392998      2.126595     -2.037696
  C      -4.834375      2.065905     -1.552006
  O      -4.935074      1.467213     -0.236189
  C      -4.913775      0.095986     -0.213975
  O      -4.940731     -0.615713     -1.212221
  N      -4.876367     -0.339272      1.073724
  C      -4.657865     -1.726815      1.427509
  C      -3.207705     -2.070762      1.863952
  C      -2.228202     -1.730520      0.718694
  C      -0.775611     -1.772026      1.194068
  C      -0.506036     -0.660266      2.239192
  C      -1.815871     -0.096717      2.809740
  C      -2.802671     -1.225330      3.107106
  C     -10.365196     -0.499306     10.727379
  C     -10.253165     -1.763225      9.875078
  C      -8.938316     -1.800434      9.121713
  O      -8.900554     -3.028720      8.353461
  C      -7.786494     -3.193036      7.583448
  O      -6.869895     -2.375418      7.529395
  N      -7.853639     -4.371580      6.912715
  C      -6.850683     -4.824164      5.964808
  C      -7.152252     -4.529550      4.468116
  C      -8.475177     -5.234657      4.085805
  C      -9.061072     -4.683491      2.784146
  C      -9.550962     -3.232729      2.989991
  C      -8.799897     -2.553424      4.148249
  C      -7.339142     -3.004891      4.206524
  C      -1.074826      2.438218      9.481705
  C      -1.789216      1.317573      8.727839
  C      -0.812314      0.262294      8.244578
  O      -1.568772     -0.748806      7.547454
  C      -0.820750     -1.751153      6.984742
  O       0.405922     -1.808419      7.063621
  N      -1.633873     -2.635731      6.355910
  C      -1.069423     -3.728719      5.598065
  C      -1.627812     -5.155282      5.845808
  C      -2.038587     -5.338879      7.319647
  C      -0.883189     -5.149038      8.320153
  C       0.453664     -5.738090      7.814584
  C       0.219778     -6.772338      6.713575
  C      -0.448308     -6.133141      5.489452
  H      -2.807108      3.952156     -0.994797
  H      -1.440460      2.933730     -1.501905
  H      -2.433790      2.458426     -0.108682
  H      -3.023823      1.097759     -2.170236
  H      -3.405899      2.585060     -3.040804
  H      -5.463642      1.499927     -2.252435
  H      -5.250320      3.074730     -1.418430
  H      -4.793785      0.370234      1.795351
  H      -4.940299     -2.328773      0.552935
  H      -5.321636     -1.993479      2.262618
  H      -2.400343     -2.369643     -0.156391
  H      -2.464148     -0.712489      0.374440
  H      -0.091404     -1.671294      0.338552
  H      -0.573642     -2.760482      1.638805
  H       0.098006     -1.065737      3.066276
  H       0.083899      0.153692      1.790193
  H      -2.255038      0.633044      2.109305
  H      -1.613172      0.456952      3.739434
  H      -2.324987     -1.898324      3.828813
  H      -3.695454     -0.839114      3.619863
  H     -10.310641      0.407343     10.106303
  H      -9.553434     -0.446519     11.468238
  H     -11.318682     -0.475547     11.272210
  H     -11.083833     -1.811264      9.153109
  H     -10.329368     -2.659028     10.511570
  H      -8.078463     -1.781306      9.809212
  H      -8.840714     -0.945080      8.435462
  H      -8.690076     -4.925784      7.060328
  H      -6.730739     -5.912888      6.085689
  H      -5.898291     -4.353709      6.233323
  H      -8.350474     -6.325582      4.061485
  H      -9.198575     -5.042290      4.894042
  H      -9.880565     -5.323172      2.424381
  H      -8.284644     -4.702674      2.002470
  H      -9.402665     -2.658197      2.062459
  H     -10.633052     -3.222826      3.194029
  H      -9.296312     -2.777333      5.105775
  H      -8.841043     -1.459215      4.037556
  H      -6.800963     -2.418384      4.958443
  H      -6.865885     -2.785690      3.239297
  H      -1.788194      3.199294      9.826831
  H      -0.333100      2.939382      8.841439
  H      -0.544637      2.050292     10.364751
  H      -2.541533      0.839752      9.375245
  H      -2.331661      1.725484      7.860111
  H      -0.272296     -0.199952      9.087035
  H      -0.060345      0.692327      7.563856
  H      -2.637030     -2.392980      6.310397
  H      -0.002436     -3.723940      5.850504
  H      -1.142279     -3.540210      4.510409
  H      -2.855549     -4.638825      7.547770
  H      -2.453757     -6.353072      7.429751
  H      -0.753424     -4.080199      8.539114
  H      -1.168424     -5.627925      9.269804
  H       1.015294     -6.183721      8.649190
  H       1.087329     -4.931368      7.411454
  H      -0.415011     -7.587177      7.103679
  H       1.169530     -7.240375      6.410241
  H      -0.797150     -6.922011      4.809857
  H       0.304458     -5.568167      4.916219
  N      -4.316879     -2.994735      4.947571
  N      -4.401993     -2.126259      5.840769
  H      -5.320931     -2.103016      6.323196
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.075189631450
  N      -3.221876     -3.523180      2.196673
  C      -2.990189     -4.435625      1.069326
  C      -2.717697     -5.840997      1.570065
  N      -3.725986     -6.253263      2.567925
  C      -5.049769     -6.518381      1.978109
  C      -6.121144     -6.332184      3.032680
  N      -5.959192     -5.030312      3.698381
  Mo     -4.052733     -4.367430      3.821486
  N      -2.752875     -5.426095      4.923204
  C      -3.211315     -6.823940      4.905457
  C      -3.246379     -7.338747      3.464891
  H      -4.211949     -6.930245      5.365707
  H      -2.547256     -7.471677      5.500433
  H      -3.896975     -8.221795      3.365890
  H      -2.235062     -7.633538      3.150463
  H      -7.088949     -6.413245      2.516681
  H      -6.085227     -7.171734      3.757814
  H      -5.211873     -5.785542      1.175299
  H      -5.094263     -7.531153      1.536678
  H      -2.098944     -4.149460      0.488798
  H      -3.834219     -4.425568      0.349699
  H      -1.748353     -5.843363      2.086076
  H      -2.666608     -6.557143      0.727768
  C      -2.460672      2.883268     -1.119553
  C      -3.403659      2.119944     -2.048091
  C      -4.842563      2.075764     -1.553523
  O      -4.942606      1.475355     -0.238645
  C      -4.929862      0.103510     -0.218788
  O      -4.973411     -0.606014     -1.218064
  N      -4.882935     -0.333330      1.067644
  C      -4.665877     -1.721907      1.419331
  C      -3.212001     -2.070364      1.841887
  C      -2.240094     -1.732833      0.689220
  C      -0.783830     -1.770797      1.152425
  C      -0.507500     -0.654456      2.190498
  C      -1.814109     -0.093123      2.770338
  C      -2.794877     -1.223867      3.080340
  C     -10.342832     -0.465430     10.716938
  C     -10.231081     -1.731933      9.868197
  C      -8.920963     -1.767234      9.107013
  O      -8.883228     -2.999157      8.343268
  C      -7.769101     -3.164716      7.571418
  O      -6.855620     -2.344830      7.509251
  N      -7.830674     -4.352790      6.916977
  C      -6.830335     -4.811653      5.968617
  C      -7.143595     -4.534631      4.470771
  C      -8.464917     -5.251239      4.105787
  C      -9.068395     -4.714694      2.806129
  C      -9.564542     -3.265146      3.004273
  C      -8.804428     -2.569280      4.146978
  C      -7.341100     -3.014077      4.194164
  C      -1.101600      2.393593      9.573682
  C      -1.809160      1.287870      8.791270
  C      -0.829112      0.235136      8.309150
  O      -1.577620     -0.758329      7.578992
  C      -0.825904     -1.761845      7.023163
  O       0.397241     -1.834826      7.137033
  N      -1.631209     -2.625861      6.357187
  C      -1.060826     -3.717599      5.601174
  C      -1.622069     -5.145082      5.841666
  C      -2.047157     -5.329932      7.311476
  C      -0.901703     -5.145774      8.324435
  C       0.440150     -5.731637      7.829222
  C       0.217053     -6.763688      6.723709
  C      -0.438072     -6.120396      5.494320
  H      -2.785803      3.927318     -0.991485
  H      -1.436751      2.895774     -1.518831
  H      -2.426237      2.419735     -0.123058
  H      -3.049685      1.087347     -2.192029
  H      -3.416643      2.587413     -3.047042
  H      -5.483576      1.520098     -2.251611
  H      -5.244627      3.089481     -1.414249
  H      -4.785326      0.375068      1.788416
  H      -4.960376     -2.323973      0.549174
  H      -5.321397     -1.983134      2.262706
  H      -2.415483     -2.375979     -0.182097
  H      -2.479340     -0.716711      0.341971
  H      -0.107995     -1.670769      0.290119
  H      -0.574509     -2.757348      1.598629
  H       0.104533     -1.055612      3.013318
  H       0.076798      0.158973      1.733353
  H      -2.261402      0.632548      2.070746
  H      -1.605389      0.465003      3.695996
  H      -2.307868     -1.896836      3.796599
  H      -3.682531     -0.838830      3.602836
  H     -10.294200      0.439173     10.092359
  H      -9.527506     -0.407411     11.453496
  H     -11.293646     -0.442536     11.266485
  H     -11.066168     -1.785041      9.151724
  H     -10.300043     -2.625863     10.508171
  H      -8.056529     -1.741442      9.788554
  H      -8.830691     -0.914805      8.416337
  H      -8.661327     -4.912064      7.077448
  H      -6.705865     -5.898369      6.101751
  H      -5.878449     -4.334230      6.226068
  H      -8.333075     -6.341576      4.089596
  H      -9.181585     -5.056391      4.919524
  H      -9.888367     -5.361988      2.461252
  H      -8.301410     -4.736122      2.015327
  H      -9.430417     -2.698976      2.069486
  H     -10.644319     -3.260040      3.220399
  H      -9.290483     -2.782706      5.112201
  H      -8.850672     -1.476744      4.022714
  H      -6.794883     -2.415942      4.931510
  H      -6.882010     -2.805524      3.217553
  H      -1.816709      3.152938      9.919007
  H      -0.347423      2.900649      8.952909
  H      -0.587301      1.989797     10.459030
  H      -2.574739      0.805069      9.419035
  H      -2.334457      1.712144      7.920878
  H      -0.309052     -0.245449      9.153839
  H      -0.061307      0.672264      7.651031
  H      -2.631121     -2.373908      6.292086
  H       0.003905     -3.713164      5.863178
  H      -1.124906     -3.525740      4.513321
  H      -2.865066     -4.628249      7.530638
  H      -2.466416     -6.343076      7.415553
  H      -0.773559     -4.078671      8.552155
  H      -1.196084     -5.631342      9.268013
  H       0.995365     -6.177483      8.667970
  H       1.076071     -4.923031      7.433383
  H      -0.422480     -7.578566      7.106228
  H       1.169364     -7.231926      6.428972
  H      -0.778421     -6.906421      4.807319
  H       0.322024     -5.553515      4.932746
  N      -4.311060     -2.985047      4.924509
  N      -4.390335     -2.108104      5.809416
  H      -5.306272     -2.084140      6.297789
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.075299885313
  N      -3.227211     -3.522605      2.176307
  C      -2.996939     -4.437444      1.051208
  C      -2.718458     -5.840093      1.555564
  N      -3.721009     -6.251036      2.559977
  C      -5.046613     -6.523678      1.977417
  C      -6.113868     -6.339283      3.036442
  N      -5.954055     -5.035960      3.699041
  Mo     -4.049299     -4.363699      3.808466
  N      -2.744880     -5.413763      4.915523
  C      -3.202448     -6.812586      4.897466
  C      -3.231161     -7.331147      3.458973
  H      -4.206510     -6.916887      5.350938
  H      -2.543783     -7.459934      5.498734
  H      -3.872493     -8.221284      3.362041
  H      -2.216951     -7.615266      3.144758
  H      -7.083988     -6.424442      2.525097
  H      -6.071287     -7.178154      3.762094
  H      -5.214366     -5.792733      1.173975
  H      -5.088314     -7.537704      1.538827
  H      -2.108529     -4.151677      0.466244
  H      -3.842998     -4.432262      0.333640
  H      -1.747220     -5.838265      2.068236
  H      -2.668974     -6.559396      0.715947
  C      -2.451885      2.854165     -1.115616
  C      -3.417382      2.118943     -2.043788
  C      -4.852183      2.094740     -1.535894
  O      -4.949969      1.490013     -0.223105
  C      -4.949980      0.117583     -0.208724
  O      -5.009670     -0.587348     -1.210308
  N      -4.890164     -0.324050      1.075355
  C      -4.674779     -1.714865      1.420362
  C      -3.215722     -2.070518      1.820626
  C      -2.257563     -1.737170      0.655697
  C      -0.795685     -1.782188      1.099551
  C      -0.500068     -0.665552      2.132296
  C      -1.796823     -0.099226      2.729016
  C      -2.776850     -1.226584      3.053592
  C     -10.330108     -0.423673     10.682779
  C     -10.214217     -1.699761      9.849040
  C      -8.905770     -1.738772      9.085378
  O      -8.864669     -2.979814      8.336258
  C      -7.748251     -3.150697      7.567616
  O      -6.843298     -2.323362      7.488395
  N      -7.806666     -4.345496      6.925465
  C      -6.810681     -4.806528      5.973327
  C      -7.135868     -4.543111      4.475425
  C      -8.454130     -5.271835      4.125434
  C      -9.075101     -4.747911      2.828912
  C      -9.579469     -3.300725      3.022496
  C      -8.812073     -2.590419      4.151690
  C      -7.345684     -3.026210      4.187062
  C      -1.121353      2.351720      9.661689
  C      -1.825186      1.261934      8.853609
  C      -0.844428      0.212371      8.366130
  O      -1.587322     -0.762498      7.605905
  C      -0.833850     -1.766354      7.052807
  O       0.384629     -1.856708      7.198347
  N      -1.632403     -2.610545      6.354127
  C      -1.058297     -3.702092      5.600119
  C      -1.619481     -5.131022      5.838413
  C      -2.053375     -5.315121      7.306330
  C      -0.914349     -5.135916      8.327255
  C       0.430355     -5.719676      7.838201
  C       0.213992     -6.750336      6.730030
  C      -0.432625     -6.104869      5.497147
  H      -2.758182      3.901566     -0.969687
  H      -1.432352      2.855325     -1.526152
  H      -2.414073      2.376441     -0.125960
  H      -3.082874      1.082218     -2.203564
  H      -3.431860      2.598695     -3.036887
  H      -5.508485      1.553257     -2.230993
  H      -5.236647      3.114077     -1.387988
  H      -4.774019      0.380999      1.796693
  H      -4.985515     -2.314112      0.554094
  H      -5.318230     -1.973386      2.274024
  H      -2.444902     -2.379884     -0.213381
  H      -2.496210     -0.720257      0.310645
  H      -0.131961     -1.685821      0.227451
  H      -0.584407     -2.769117      1.543980
  H       0.121951     -1.068239      2.947001
  H       0.081231      0.144793      1.665989
  H      -2.251255      0.625935      2.033695
  H      -1.574419      0.460421      3.650535
  H      -2.282067     -1.903061      3.761800
  H      -3.654902     -0.838077      3.589457
  H     -10.285893      0.473450     10.047139
  H      -9.514179     -0.353159     11.417591
  H     -11.280386     -0.397895     11.233099
  H     -11.050745     -1.764831      9.135230
  H     -10.277872     -2.586275     10.499824
  H      -8.039686     -1.701116      9.764307
  H      -8.820260     -0.894455      8.384255
  H      -8.631175     -4.910055      7.098506
  H      -6.679430     -5.891268      6.115122
  H      -5.859440     -4.322036      6.220137
  H      -8.313086     -6.361204      4.113807
  H      -9.164966     -5.078044      4.944531
  H      -9.894458     -5.403103      2.497618
  H      -8.317505     -4.769349      2.029133
  H      -9.459804     -2.740658      2.082129
  H     -10.656812     -3.302314      3.250411
  H      -9.287846     -2.797207      5.123355
  H      -8.865227     -1.499439      4.017052
  H      -6.792870     -2.417557      4.910773
  H      -6.899889     -2.825764      3.202248
  H      -1.836880      3.108310     10.012120
  H      -0.358735      2.865748      9.057153
  H      -0.617843      1.931338     10.545537
  H      -2.600321      0.773492      9.465053
  H      -2.338101      1.703264      7.984345
  H      -0.339488     -0.286992      9.208987
  H      -0.064663      0.657220      7.727452
  H      -2.628762     -2.349308      6.272131
  H       0.005122     -3.696717      5.867424
  H      -1.118698     -3.509022      4.512400
  H      -2.870876     -4.610925      7.518366
  H      -2.477280     -6.326587      7.407116
  H      -0.786338     -4.070404      8.561819
  H      -1.214589     -5.626647      9.266388
  H       0.981386     -6.165875      8.679513
  H       1.067831     -4.909700      7.447455
  H      -0.428759     -7.564877      7.108017
  H       1.167819     -7.218991      6.440979
  H      -0.767848     -6.889564      4.806039
  H       0.331892     -5.537382      4.942344
  N      -4.309652     -2.973227      4.898973
  N      -4.385615     -2.084912      5.773071
  H      -5.298006     -2.061612      6.270135
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.041340859674
  N      -3.223320     -3.521053      2.159639
  C      -2.993953     -4.438899      1.037226
  C      -2.712479     -5.839284      1.545995
  N      -3.712870     -6.247008      2.554273
  C      -5.039264     -6.523144      1.975049
  C      -6.104789     -6.338898      3.035809
  N      -5.945368     -5.035304      3.697307
  Mo     -4.042122     -4.357086      3.796637
  N      -2.740549     -5.403415      4.912410
  C      -3.200304     -6.802065      4.893373
  C      -3.219888     -7.323574      3.456294
  H      -4.208813     -6.901621      5.337781
  H      -2.550053     -7.451075      5.502068
  H      -3.855102     -8.218137      3.359441
  H      -2.203116     -7.600810      3.144897
  H      -7.075616     -6.424545      2.525845
  H      -6.061193     -7.177876      3.761309
  H      -5.208847     -5.793250      1.170978
  H      -5.080270     -7.537912      1.538258
  H      -2.106331     -4.154393      0.450295
  H      -3.840334     -4.436815      0.320005
  H      -1.740532     -5.834121      2.057378
  H      -2.663834     -6.562089      0.709479
  C      -2.447621      2.828640     -1.121166
  C      -3.433893      2.117148     -2.046064
  C      -4.863289      2.106960     -1.522246
  O      -4.954100      1.499444     -0.210433
  C      -4.960727      0.126847     -0.199372
  O      -5.036393     -0.575432     -1.201516
  N      -4.890663     -0.317660      1.083382
  C      -4.675586     -1.709950      1.423411
  C      -3.211522     -2.069914      1.801553
  C      -2.269807     -1.742211      0.622602
  C      -0.801856     -1.793534      1.046204
  C      -0.485675     -0.675824      2.072304
  C      -1.771263     -0.102896      2.686145
  C      -2.751189     -1.225478      3.026974
  C     -10.313290     -0.413304     10.693257
  C     -10.192406     -1.690707      9.862372
  C      -8.894748     -1.715561      9.079856
  O      -8.849430     -2.958158      8.333338
  C      -7.739257     -3.121779      7.553801
  O      -6.842074     -2.286923      7.464012
  N      -7.788852     -4.323537      6.924261
  C      -6.792950     -4.784491      5.972075
  C      -7.126418     -4.540260      4.472981
  C      -8.441669     -5.281406      4.138857
  C      -9.078453     -4.774166      2.843321
  C      -9.590739     -3.328587      3.027787
  C      -8.816896     -2.601648      4.142134
  C      -7.347675     -3.028245      4.167406
  C      -1.152893      2.319574      9.725881
  C      -1.849681      1.241482      8.896305
  C      -0.866553      0.193156      8.411170
  O      -1.601384     -0.767265      7.625085
  C      -0.845129     -1.774245      7.081516
  O       0.367819     -1.880373      7.257682
  N      -1.634462     -2.599925      6.350809
  C      -1.055972     -3.693539      5.603473
  C      -1.620329     -5.122068      5.840888
  C      -2.063947     -5.302592      7.307015
  C      -0.931177     -5.130403      8.335831
  C       0.414469     -5.717095      7.853805
  C       0.201551     -6.747075      6.744536
  C      -0.434472     -6.099509      5.507464
  H      -2.739423      3.877468     -0.956960
  H      -1.433744      2.823439     -1.545442
  H      -2.402030      2.337158     -0.138650
  H      -3.114970      1.078087     -2.221532
  H      -3.453485      2.608470     -3.033416
  H      -5.533172      1.575614     -2.212288
  H      -5.234710      3.130047     -1.367130
  H      -4.758298      0.384942      1.804384
  H      -5.000475     -2.307642      0.561257
  H      -5.306692     -1.967164      2.286751
  H      -2.470996     -2.385252     -0.243302
  H      -2.508642     -0.724808      0.279206
  H      -0.150691     -1.702682      0.164113
  H      -0.589432     -2.780179      1.490171
  H       0.146943     -1.079430      2.878805
  H       0.092251      0.130838      1.595501
  H      -2.232911      0.621001      1.994462
  H      -1.534214      0.459286      3.602410
  H      -2.250207     -1.903446      3.729390
  H      -3.619590     -0.831234      3.573979
  H     -10.289525      0.481933     10.053847
  H      -9.488421     -0.329181     11.416573
  H     -11.256239     -0.397837     11.256389
  H     -11.038265     -1.769134      9.160978
  H     -10.235116     -2.575666     10.516981
  H      -8.019498     -1.665578      9.746062
  H      -8.829936     -0.871982      8.375661
  H      -8.604902     -4.896429      7.109614
  H      -6.650337     -5.866298      6.124780
  H      -5.844845     -4.288798      6.209768
  H      -8.291974     -6.369727      4.135082
  H      -9.147575     -5.086000      4.961807
  H      -9.896868     -5.438041      2.527246
  H      -8.329571     -4.798788      2.035460
  H      -9.484561     -2.777263      2.080719
  H     -10.665605     -3.335622      3.266893
  H      -9.282581     -2.800436      5.120189
  H      -8.877257     -1.512608      3.995425
  H      -6.789628     -2.407118      4.876006
  H      -6.913738     -2.839223      3.174805
  H      -1.870565      3.074299     10.075903
  H      -0.381068      2.838227      9.137141
  H      -0.661972      1.887547     10.611209
  H      -2.635276      0.750022      9.491851
  H      -2.348598      1.694596      8.024937
  H      -0.377935     -0.319983      9.255205
  H      -0.074164      0.642392      7.791233
  H      -2.626017     -2.328064      6.248007
  H       0.005435     -3.689065      5.878907
  H      -1.109524     -3.501807      4.515696
  H      -2.878628     -4.592935      7.511358
  H      -2.495678     -6.310877      7.405354
  H      -0.799921     -4.066514      8.575473
  H      -1.239130     -5.623685      9.271135
  H       0.959469     -6.164916      8.698208
  H       1.056211     -4.908268      7.467499
  H      -0.446823     -7.558873      7.118836
  H       1.155466     -7.219384      6.461750
  H      -0.767953     -6.883126      4.814117
  H       0.335599     -5.534785      4.957601
  N      -4.304191     -2.958781      4.875273
  N      -4.378188     -2.057967      5.737012
  H      -5.284934     -2.036545      6.245054
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.075335235860
  N      -3.215556     -3.515327      2.143456
  C      -2.977864     -4.436431      1.026203
  C      -2.698055     -5.834639      1.542776
  N      -3.703911     -6.237211      2.548791
  C      -5.028190     -6.512138      1.964970
  C      -6.097261     -6.331285      3.022699
  N      -5.938716     -5.032756      3.692738
  Mo     -4.038893     -4.344403      3.781890
  N      -2.752534     -5.391145      4.917648
  C      -3.215012     -6.789303      4.892873
  C      -3.217138     -7.312560      3.456140
  H      -4.231487     -6.881049      5.319708
  H      -2.580875     -7.443877      5.512964
  H      -3.848622     -8.209402      3.356443
  H      -2.197593     -7.585461      3.151225
  H      -7.065467     -6.410167      2.506650
  H      -6.062152     -7.175724      3.742316
  H      -5.193630     -5.779597      1.162264
  H      -5.069586     -7.525705      1.525483
  H      -2.083870     -4.153556      0.447515
  H      -3.816332     -4.435966      0.300076
  H      -1.729209     -5.825487      2.059968
  H      -2.645082     -6.562436      0.711190
  C      -2.427820      2.809946     -1.133262
  C      -3.433445      2.122959     -2.055957
  C      -4.857428      2.121596     -1.516372
  O      -4.941121      1.511267     -0.205671
  C      -4.948851      0.138596     -0.197800
  O      -5.034117     -0.561684     -1.199973
  N      -4.879933     -0.308358      1.084917
  C      -4.667674     -1.702257      1.421089
  C      -3.200714     -2.065345      1.784239
  C      -2.270353     -1.745471      0.596513
  C      -0.799071     -1.813406      1.010233
  C      -0.460391     -0.698340      2.033893
  C      -1.734450     -0.109876      2.655896
  C      -2.724220     -1.220751      3.004978
  C     -10.273040     -0.439500     10.756606
  C     -10.151674     -1.710494      9.916540
  C      -8.872937     -1.711393      9.102537
  O      -8.829984     -2.946832      8.344761
  C      -7.737673     -3.093025      7.537860
  O      -6.846237     -2.251686      7.443811
  N      -7.778367     -4.298975      6.916505
  C      -6.780827     -4.755522      5.964577
  C      -7.121619     -4.535488      4.464150
  C      -8.430954     -5.294356      4.147852
  C      -9.087756     -4.809025      2.853798
  C      -9.613389     -3.366960      3.027865
  C      -8.833868     -2.619350      4.124754
  C      -7.360283     -3.030104      4.136959
  C      -1.191443      2.308509      9.751409
  C      -1.881757      1.238591      8.906435
  C      -0.897901      0.187934      8.428119
  O      -1.625280     -0.761811      7.622264
  C      -0.867513     -1.776313      7.095103
  O       0.338557     -1.898995      7.301336
  N      -1.647059     -2.585893      6.335717
  C      -1.066279     -3.687282      5.602908
  C      -1.635765     -5.113195      5.849063
  C      -2.085039     -5.281954      7.316236
  C      -0.955242     -5.117670      8.348855
  C       0.387193     -5.714897      7.872112
  C       0.170614     -6.746839      6.765989
  C      -0.456485     -6.101034      5.524202
  H      -2.708510      3.857807     -0.945324
  H      -1.420656      2.804609     -1.573221
  H      -2.370692      2.300495     -0.160803
  H      -3.127618      1.083490     -2.250854
  H      -3.459692      2.629350     -3.035541
  H      -5.538197      1.598290     -2.202069
  H      -5.219643      3.147048     -1.355470
  H      -4.735823      0.391065      1.806932
  H      -5.000014     -2.298218      0.560295
  H      -5.290941     -1.960904      2.289987
  H      -2.484262     -2.385151     -0.269418
  H      -2.501790     -0.725270      0.256333
  H      -0.154081     -1.733100      0.122696
  H      -0.597563     -2.801243      1.454940
  H       0.175216     -1.108077      2.836475
  H       0.122796      0.101024      1.551073
  H      -2.193953      0.614412      1.963691
  H      -1.485987      0.453838      3.568102
  H      -2.229270     -1.901857      3.707869
  H      -3.585159     -0.813371      3.553647
  H     -10.278636      0.458981     10.121297
  H      -9.433165     -0.344803     11.461116
  H     -11.202829     -0.442052     11.341326
  H     -11.012742     -1.798751      9.234997
  H     -10.165166     -2.599336     10.567127
  H      -7.982954     -1.655823      9.748371
  H      -8.836508     -0.860634      8.404890
  H      -8.583346     -4.883093      7.114912
  H      -6.618755     -5.832815      6.129539
  H      -5.838579     -4.242686      6.192232
  H      -8.267260     -6.380651      4.151608
  H      -9.132480     -5.100389      4.974845
  H      -9.903149     -5.485556      2.557215
  H      -8.350060     -4.836435      2.035744
  H      -9.525061     -2.825636      2.073353
  H     -10.684854     -3.383485      3.281089
  H      -9.286402     -2.811925      5.109867
  H      -8.906350     -1.532856      3.965219
  H      -6.798321     -2.392685      4.826453
  H      -6.939323     -2.854221      3.135916
  H      -1.911037      3.062797     10.098317
  H      -0.411261      2.829263      9.175543
  H      -0.712197      1.869038     10.639482
  H      -2.677634      0.747887      9.489080
  H      -2.367045      1.699309      8.031293
  H      -0.424359     -0.334184      9.274933
  H      -0.093576      0.637473      7.823590
  H      -2.631465     -2.300132      6.206305
  H      -0.006553     -3.684198      5.885228
  H      -1.115230     -3.504012      4.514819
  H      -2.892613     -4.561653      7.511264
  H      -2.530240     -6.283904      7.417250
  H      -0.814434     -4.055221      8.588934
  H      -1.270422     -5.608117      9.283170
  H       0.925394     -6.165263      8.719623
  H       1.036390     -4.911019      7.487650
  H      -0.484959     -7.552198      7.141441
  H       1.122210     -7.227013      6.488447
  H      -0.795252     -6.886636      4.835282
  H       0.317918     -5.545224      4.971456
  N      -4.306838     -2.938101      4.844414
  N      -4.382019     -2.019013      5.688437
  H      -5.273225     -2.011611      6.225753
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.075511777816
  N      -3.211789     -3.515673      2.138246
  C      -2.984458     -4.437029      1.018338
  C      -2.698321     -5.834946      1.531853
  N      -3.697086     -6.239705      2.543124
  C      -5.024225     -6.515706      1.965456
  C      -6.088726     -6.332670      3.027212
  N      -5.928714     -5.030827      3.691121
  Mo     -4.028630     -4.345251      3.779310
  N      -2.735558     -5.392834      4.905043
  C      -3.197778     -6.790885      4.885326
  C      -3.206419     -7.313850      3.448450
  H      -4.210225     -6.885963      5.320878
  H      -2.556068     -7.442548      5.500358
  H      -3.838074     -8.210648      3.349750
  H      -2.187105     -7.587239      3.142158
  H      -7.059560     -6.416766      2.517041
  H      -6.047264     -7.172824      3.751144
  H      -5.194988     -5.785887      1.161582
  H      -5.067305     -7.530345      1.528455
  H      -2.098364     -4.152616      0.428879
  H      -3.832245     -4.438295      0.303251
  H      -1.725510     -5.824204      2.041435
  H      -2.650028     -6.561705      0.698966
  C      -2.463996      2.793410     -1.143906
  C      -3.457115      2.092659     -2.069652
  C      -4.885721      2.088469     -1.542839
  O      -4.977345      1.485302     -0.229185
  C      -4.982828      0.113148     -0.213780
  O      -5.058870     -0.592851     -1.212958
  N      -4.909615     -0.327361      1.070878
  C      -4.682432     -1.717289      1.412339
  C      -3.212070     -2.065277      1.775474
  C      -2.288104     -1.736097      0.583968
  C      -0.814124     -1.775734      0.992025
  C      -0.492599     -0.652921      2.011079
  C      -1.773847     -0.085898      2.638254
  C      -2.744373     -1.212153      2.993134
  C     -10.244978     -0.362491     10.683922
  C     -10.127133     -1.651079      9.870455
  C      -8.838855     -1.680239      9.072183
  O      -8.798241     -2.930248      8.339497
  C      -7.698202     -3.099116      7.549176
  O      -6.802987     -2.263169      7.444744
  N      -7.754240     -4.302921      6.924616
  C      -6.765526     -4.766256      5.966953
  C      -7.108962     -4.535031      4.467915
  C      -8.421496     -5.288082      4.147582
  C      -9.075459     -4.792273      2.855883
  C      -9.596056     -3.349127      3.038310
  C      -8.813931     -2.610921      4.139460
  C      -7.341864     -3.027437      4.149069
  C      -1.216292      2.245821      9.854642
  C      -1.896506      1.190211      8.984068
  C      -0.905076      0.153675      8.490581
  O      -1.625038     -0.784467      7.664532
  C      -0.860827     -1.784056      7.118329
  O       0.345428     -1.905813      7.326047
  N      -1.638312     -2.592049      6.355390
  C      -1.055062     -3.686489      5.614859
  C      -1.623978     -5.114716      5.845715
  C      -2.083763     -5.294398      7.307201
  C      -0.962088     -5.129920      8.348920
  C       0.386795     -5.719029      7.879113
  C       0.182182     -6.746983      6.766922
  C      -0.438348     -6.096470      5.524369
  H      -2.751366      3.841785     -0.969422
  H      -1.452417      2.788284     -1.573640
  H      -2.414567      2.293911     -0.165666
  H      -3.144395      1.052886     -2.251546
  H      -3.476574      2.589486     -3.054258
  H      -5.558150      1.557578     -2.230873
  H      -5.253871      3.113135     -1.390906
  H      -4.772587      0.377009      1.789358
  H      -5.009675     -2.319696      0.554109
  H      -5.302838     -1.978565      2.281908
  H      -2.495701     -2.383173     -0.277701
  H      -2.537744     -0.721506      0.239938
  H      -0.172715     -1.686065      0.102802
  H      -0.592815     -2.758775      1.438792
  H       0.152444     -1.049889      2.811038
  H       0.074262      0.155925      1.524716
  H      -2.248063      0.631644      1.948392
  H      -1.530103      0.481707      3.549271
  H      -2.235444     -1.884250      3.695219
  H      -3.609866     -0.818245      3.544867
  H     -10.234819      0.523414     10.031267
  H      -9.411744     -0.262552     11.395523
  H     -11.180930     -0.344535     11.258499
  H     -10.980872     -1.744444      9.180492
  H     -10.157135     -2.526717     10.538134
  H      -7.956027     -1.619846      9.727350
  H      -8.786337     -0.844020      8.357926
  H      -8.567564     -4.876083      7.120719
  H      -6.616555     -5.846475      6.124910
  H      -5.816882     -4.266946      6.195256
  H      -8.262423     -6.375070      4.145599
  H      -9.122076     -5.096209      4.975615
  H      -9.892483     -5.464122      2.553559
  H      -8.336011     -4.816864      2.039338
  H      -9.505302     -2.802268      2.087135
  H     -10.667728     -3.362636      3.290920
  H      -9.265944     -2.809229      5.123630
  H      -8.883781     -1.523087      3.988266
  H      -6.778238     -2.396406      4.843653
  H      -6.920942     -2.846853      3.149274
  H      -1.941434      2.990067     10.211638
  H      -0.434477      2.781167      9.294697
  H      -0.741246      1.790588     10.736990
  H      -2.693469      0.683806      9.551519
  H      -2.378878      1.665656      8.115252
  H      -0.432840     -0.382148      9.329646
  H      -0.100249      0.618443      7.898400
  H      -2.624266     -2.310043      6.232111
  H       0.003662     -3.685978      5.900725
  H      -1.099040     -3.494177      4.527438
  H      -2.896485     -4.579729      7.502893
  H      -2.523335     -6.299900      7.398870
  H      -0.828817     -4.067708      8.594687
  H      -1.282166     -5.626000      9.278485
  H       0.921872     -6.170187      8.728131
  H       1.034029     -4.910765      7.501128
  H      -0.472883     -7.556992      7.133265
  H       1.137554     -7.222064      6.493790
  H      -0.767803     -6.878199      4.827103
  H       0.338176     -5.533152      4.982049
  N      -4.292615     -2.940592      4.847472
  N      -4.365492     -2.025483      5.696569
  H      -5.262386     -2.007415      6.226220
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.075588051316
  N      -3.214990     -3.514635      2.118417
  C      -2.992801     -4.437108      0.998636
  C      -2.701270     -5.832958      1.514129
  N      -3.693455     -6.236800      2.531838
  C      -5.022874     -6.518159      1.961356
  C      -6.083333     -6.335568      3.027391
  N      -5.923880     -5.031959      3.688745
  Mo     -4.026016     -4.340107      3.764800
  N      -2.730470     -5.382313      4.893206
  C      -3.191701     -6.781167      4.873798
  C      -3.194977     -7.306277      3.438322
  H      -4.205911     -6.876308      5.305585
  H      -2.551881     -7.431255      5.492271
  H      -3.818896     -8.208652      3.339462
  H      -2.172685     -7.571169      3.134413
  H      -7.056392     -6.423819      2.522252
  H      -6.035345     -7.174173      3.752681
  H      -5.199842     -5.790883      1.156647
  H      -5.064232     -7.534106      1.527111
  H      -2.111128     -4.152510      0.402576
  H      -3.845348     -4.441462      0.289030
  H      -1.725768     -5.818943      2.018672
  H      -2.655946     -6.561794      0.682796
  C      -2.430435      2.762837     -1.143000
  C      -3.454055      2.095402     -2.060113
  C      -4.874390      2.121368     -1.512123
  O      -4.959948      1.515371     -0.199467
  C      -4.989695      0.143467     -0.188443
  O      -5.095974     -0.557289     -1.188715
  N      -4.898906     -0.302895      1.092940
  C      -4.680551     -1.696582      1.425439
  C      -3.206965     -2.063913      1.757380
  C      -2.302546     -1.744674      0.547982
  C      -0.821132     -1.800251      0.925429
  C      -0.467179     -0.681341      1.937278
  C      -1.729112     -0.102739      2.592268
  C      -2.704046     -1.219161      2.966420
  C     -10.251568     -0.357753     10.670137
  C     -10.115097     -1.655196      9.873673
  C      -8.835843     -1.667889      9.060788
  O      -8.777482     -2.926580      8.343738
  C      -7.678471     -3.088546      7.549843
  O      -6.798014     -2.239669      7.426594
  N      -7.724070     -4.298129      6.935354
  C      -6.739028     -4.757138      5.971523
  C      -7.100071     -4.539574      4.474452
  C      -8.411722     -5.303685      4.175560
  C      -9.090034     -4.817266      2.892820
  C      -9.617093     -3.376756      3.077500
  C      -8.820866     -2.627511      4.161013
  C      -7.346542     -3.036430      4.147536
  C      -1.259913      2.229071      9.895335
  C      -1.928770      1.183876      9.003522
  C      -0.933571      0.145672      8.521379
  O      -1.643145     -0.781307      7.674084
  C      -0.876853     -1.786980      7.141986
  O       0.324310     -1.918429      7.372938
  N      -1.642795     -2.577949      6.350567
  C      -1.054874     -3.673368      5.615262
  C      -1.626112     -5.102034      5.841939
  C      -2.098882     -5.281325      7.299242
  C      -0.986767     -5.120347      8.351948
  C       0.366420     -5.708040      7.893041
  C       0.171458     -6.735300      6.778260
  C      -0.437694     -6.083151      5.530692
  H      -2.690662      3.815475     -0.952246
  H      -1.426300      2.739387     -1.589293
  H      -2.376760      2.251177     -0.171186
  H      -3.169549      1.050098     -2.256006
  H      -3.475844      2.601851     -3.039760
  H      -5.568872      1.608562     -2.191947
  H      -5.216907      3.153461     -1.350740
  H      -4.735096      0.396939      1.810192
  H      -5.033612     -2.293062      0.573478
  H      -5.285229     -1.951427      2.307672
  H      -2.533950     -2.389865     -0.308846
  H      -2.547492     -0.727636      0.208149
  H      -0.197092     -1.716959      0.023280
  H      -0.600914     -2.785868      1.367644
  H       0.190784     -1.085319      2.722720
  H       0.096971      0.122275      1.439198
  H      -2.210507      0.620634      1.913399
  H      -1.460403      0.461329      3.498457
  H      -2.188378     -1.899419      3.656720
  H      -3.553330     -0.816425      3.536641
  H     -10.268534      0.518595     10.004834
  H      -9.412353     -0.229442     11.370054
  H     -11.180847     -0.351726     11.255758
  H     -10.974563     -1.776879      9.195370
  H     -10.118157     -2.521580     10.553987
  H      -7.946845     -1.580156      9.704399
  H      -8.809656     -0.840253      8.335337
  H      -8.527688     -4.880345      7.144259
  H      -6.578231     -5.834921      6.134754
  H      -5.793411     -4.247419      6.188092
  H      -8.244720     -6.389397      4.175194
  H      -9.101192     -5.114118      5.013564
  H      -9.907589     -5.495704      2.607014
  H      -8.364384     -4.840618      2.063994
  H      -9.546525     -2.834137      2.122166
  H     -10.684193     -3.396145      3.348593
  H      -9.254692     -2.822664      5.153963
  H      -8.899573     -1.541002      4.004695
  H      -6.772516     -2.396733      4.826420
  H      -6.945955     -2.863035      3.138295
  H      -1.988178      2.973825     10.244943
  H      -0.465232      2.765422      9.354775
  H      -0.803653      1.764340     10.782654
  H      -2.739176      0.677614      9.551702
  H      -2.391829      1.668446      8.129313
  H      -0.481309     -0.400131      9.365020
  H      -0.114638      0.610358      7.948775
  H      -2.624263     -2.286694      6.209424
  H       0.001439     -3.673687      5.909770
  H      -1.090613     -3.481174      4.527155
  H      -2.912042     -4.565085      7.487414
  H      -2.541434     -6.285912      7.386206
  H      -0.855454     -4.059269      8.603228
  H      -1.315493     -5.620193      9.276601
  H       0.894896     -6.159040      8.746288
  H       1.015957     -4.899012      7.520909
  H      -0.487359     -7.545221      7.138398
  H       1.128952     -7.210791      6.513349
  H      -0.760639     -6.863343      4.828638
  H       0.344416     -5.519089      4.997090
  N      -4.291149     -2.929617      4.825338
  N      -4.361028     -2.005449      5.664819
  H      -5.249099     -1.992220      6.206985
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.075679229139
  N      -3.207884     -3.519023      2.093819
  C      -2.986933     -4.445714      0.977480
  C      -2.693838     -5.838653      1.499986
  N      -3.684100     -6.237850      2.521123
  C      -5.014440     -6.521759      1.953756
  C      -6.074640     -6.336447      3.019766
  N      -5.914633     -5.032091      3.679353
  Mo     -4.019139     -4.334740      3.745102
  N      -2.728609     -5.372238      4.884324
  C      -3.188587     -6.771853      4.866166
  C      -3.183834     -7.301752      3.432641
  H      -4.205288     -6.866501      5.292459
  H      -2.552133     -7.419840      5.490154
  H      -3.802336     -8.208011      3.333809
  H      -2.158638     -7.561692      3.134360
  H      -7.048273     -6.425521      2.515355
  H      -6.026509     -7.173730      3.746547
  H      -5.193057     -5.797522      1.146735
  H      -5.055805     -7.539255      1.522951
  H      -2.106551     -4.163439      0.378507
  H      -3.840965     -4.453891      0.269564
  H      -1.717732     -5.820721      2.003455
  H      -2.648772     -6.571958      0.672488
  C      -2.437922      2.757120     -1.150358
  C      -3.474451      2.101987     -2.061866
  C      -4.889310      2.132354     -1.499978
  O      -4.964873      1.522697     -0.188461
  C      -4.998168      0.150825     -0.181389
  O      -5.121063     -0.546138     -1.182498
  N      -4.896048     -0.300072      1.097565
  C      -4.676118     -1.695293      1.423147
  C      -3.198582     -2.068852      1.731605
  C      -2.311436     -1.752698      0.508534
  C      -0.824387     -1.813948      0.861955
  C      -0.450448     -0.696760      1.868157
  C      -1.699408     -0.115669      2.545634
  C      -2.673237     -1.228444      2.933996
  C     -10.189599     -0.324619     10.668969
  C     -10.055301     -1.630800      9.886529
  C      -8.789623     -1.643025      9.052629
  O      -8.735014     -2.907500      8.346014
  C      -7.645649     -3.070481      7.539406
  O      -6.766777     -2.221932      7.404820
  N      -7.693894     -4.284367      6.933645
  C      -6.715231     -4.747870      5.965486
  C      -7.088416     -4.541951      4.469569
  C      -8.397258     -5.317013      4.185364
  C      -9.094119     -4.838216      2.909727
  C      -9.628877     -3.400872      3.096695
  C      -8.822768     -2.641969      4.166095
  C      -7.346440     -3.043002      4.133552
  C      -1.325235      2.181445      9.984681
  C      -1.976878      1.160730      9.052761
  C      -0.976583      0.125431      8.574706
  O      -1.671226     -0.780494      7.693132
  C      -0.899943     -1.785040      7.165804
  O       0.294118     -1.929107      7.424912
  N      -1.653729     -2.562324      6.349793
  C      -1.060871     -3.660124      5.622452
  C      -1.635179     -5.088878      5.845177
  C      -2.125051     -5.266619      7.297053
  C      -1.025822     -5.109466      8.363964
  C       0.332428     -5.697419      7.920874
  C       0.150524     -6.723426      6.802598
  C      -0.443110     -6.069951      5.548222
  H      -2.691776      3.808963     -0.947022
  H      -1.439064      2.733778     -1.608367
  H      -2.375117      2.236531     -0.183868
  H      -3.197887      1.056485     -2.267708
  H      -3.502903      2.615542     -3.037638
  H      -5.592383      1.624439     -2.174643
  H      -5.225880      3.165399     -1.332304
  H      -4.718930      0.396791      1.814579
  H      -5.044155     -2.289126      0.575677
  H      -5.267909     -1.950090      2.314187
  H      -2.559404     -2.396598     -0.344494
  H      -2.557095     -0.734456      0.172848
  H      -0.214337     -1.733047     -0.049922
  H      -0.601183     -2.800519      1.300585
  H       0.220562     -1.102756      2.641380
  H       0.106377      0.106119      1.360681
  H      -2.189669      0.610333      1.875945
  H      -1.413556      0.446084      3.448049
  H      -2.151612     -1.912996      3.616458
  H      -3.512235     -0.822001      3.516783
  H     -10.226045      0.543031      9.993124
  H      -9.339552     -0.179966     11.352452
  H     -11.108579     -0.319312     11.270661
  H     -10.924779     -1.768116      9.224170
  H     -10.039796     -2.488657     10.577425
  H      -7.890641     -1.543251      9.680378
  H      -8.781145     -0.822060      8.319137
  H      -8.493976     -4.867191      7.154033
  H      -6.550059     -5.824179      6.134360
  H      -5.769438     -4.234620      6.171861
  H      -8.221396     -6.401401      4.184348
  H      -9.079376     -5.132077      5.030473
  H      -9.910442     -5.523160      2.636136
  H      -8.378734     -4.859299      2.071986
  H      -9.575422     -2.861445      2.138419
  H     -10.692043     -3.426771      3.382506
  H      -9.240719     -2.836652      5.165868
  H      -8.910645     -1.556600      4.006956
  H      -6.764958     -2.395408      4.798625
  H      -6.961729     -2.876531      3.116854
  H      -2.057952      2.923095     10.331667
  H      -0.513231      2.724605      9.477625
  H      -0.895545      1.694070     10.873126
  H      -2.804967      0.648704      9.568237
  H      -2.413391      1.667190      8.177367
  H      -0.548625     -0.439896      9.418190
  H      -0.140847      0.595560      8.031449
  H      -2.630548     -2.262836      6.190665
  H      -0.007486     -3.662087      5.927168
  H      -1.086705     -3.469421      4.533810
  H      -2.938578     -4.548213      7.475386
  H      -2.571656     -6.269813      7.378409
  H      -0.896163     -4.049448      8.620086
  H      -1.366663     -5.611664      9.283044
  H       0.850169     -6.149626      8.780063
  H       0.986776     -4.888225      7.557780
  H      -0.513158     -7.533347      7.153993
  H       1.110916     -7.199368      6.549099
  H      -0.757752     -6.849042      4.841227
  H       0.345628     -5.505522      5.024802
  N      -4.286971     -2.916225      4.793147
  N      -4.356285     -1.979381      5.619729
  H      -5.234532     -1.971021      6.177595
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.075765177064
  N      -3.183887     -3.527746      2.068605
  C      -2.963961     -4.458569      0.955651
  C      -2.677247     -5.849909      1.486766
  N      -3.671842     -6.240751      2.506488
  C      -5.002662     -6.516310      1.936708
  C      -6.066963     -6.324935      2.997923
  N      -5.899703     -5.024805      3.664313
  Mo     -4.006778     -4.327671      3.720910
  N      -2.736019     -5.370463      4.876389
  C      -3.194975     -6.770206      4.857498
  C      -3.181975     -7.302432      3.424278
  H      -4.212995     -6.866638      5.280349
  H      -2.559322     -7.416211      5.483967
  H      -3.801689     -8.207490      3.321330
  H      -2.154509     -7.565656      3.136715
  H      -7.038913     -6.404619      2.488068
  H      -6.030010     -7.164204      3.722890
  H      -5.176076     -5.792690      1.128114
  H      -5.049769     -7.533819      1.506103
  H      -2.082148     -4.180196      0.357038
  H      -3.818132     -4.466760      0.248003
  H      -1.702380     -5.831290      1.992887
  H      -2.631607     -6.587664      0.663116
  C      -2.467628      2.799673     -1.149541
  C      -3.490135      2.123094     -2.061252
  C      -4.906400      2.127568     -1.502041
  O      -4.973399      1.514274     -0.191491
  C      -4.993156      0.142487     -0.187704
  O      -5.110872     -0.553010     -1.190689
  N      -4.887826     -0.311905      1.090034
  C      -4.656926     -1.706285      1.410758
  C      -3.175484     -2.078007      1.704892
  C      -2.302760     -1.764818      0.470473
  C      -0.810891     -1.822704      0.803410
  C      -0.426097     -0.703025      1.801955
  C      -1.665731     -0.126557      2.501103
  C      -2.635601     -1.238840      2.901531
  C     -10.106926     -0.319002     10.695384
  C      -9.970784     -1.634501      9.929122
  C      -8.723044     -1.640640      9.068339
  O      -8.670902     -2.908833      8.369005
  C      -7.598113     -3.066677      7.541085
  O      -6.718555     -2.220012      7.398843
  N      -7.655242     -4.278621      6.931768
  C      -6.684015     -4.741914      5.956521
  C      -7.069572     -4.537360      4.463335
  C      -8.379061     -5.317265      4.189676
  C      -9.094607     -4.831900      2.927252
  C      -9.632827     -3.398471      3.131453
  C      -8.810572     -2.642414      4.190130
  C      -7.333848     -3.039792      4.127895
  C      -1.418116      2.157531     10.026580
  C      -2.038110      1.164625      9.044840
  C      -1.031258      0.123620      8.593249
  O      -1.704543     -0.767924      7.681494
  C      -0.927488     -1.777471      7.172433
  O       0.262070     -1.923090      7.451666
  N      -1.669796     -2.554256      6.345984
  C      -1.072818     -3.661068      5.637619
  C      -1.659239     -5.085756      5.857488
  C      -2.177213     -5.257905      7.299811
  C      -1.097923     -5.108768      8.388391
  C       0.264827     -5.706831      7.973515
  C       0.099855     -6.729790      6.849548
  C      -0.465946     -6.072896      5.584342
  H      -2.743841      3.845848     -0.946141
  H      -1.468614      2.797409     -1.607802
  H      -2.393699      2.280984     -0.182961
  H      -3.193975      1.082385     -2.264248
  H      -3.526289      2.634412     -3.037914
  H      -5.598357      1.606747     -2.178259
  H      -5.262190      3.154085     -1.334209
  H      -4.715568      0.384228      1.809096
  H      -5.030279     -2.300713      0.565701
  H      -5.240711     -1.965767      2.305966
  H      -2.565490     -2.411228     -0.376358
  H      -2.552688     -0.747008      0.136163
  H      -0.212241     -1.744049     -0.116087
  H      -0.581156     -2.807988      1.241324
  H       0.261597     -1.103916      2.563115
  H       0.116013      0.102977      1.283584
  H      -2.167341      0.600716      1.841312
  H      -1.365669      0.432777      3.400513
  H      -2.110350     -1.924742      3.580753
  H      -3.468862     -0.830450      3.491316
  H     -10.173990      0.537776     10.008160
  H      -9.242746     -0.150807     11.355403
  H     -11.010670     -0.319210     11.319779
  H     -10.851893     -1.794239      9.287498
  H      -9.928345     -2.481912     10.631738
  H      -7.812144     -1.526673      9.676029
  H      -8.739283     -0.824749      8.329149
  H      -8.455005     -4.859677      7.158178
  H      -6.515342     -5.818274      6.122503
  H      -5.737681     -4.227381      6.156181
  H      -8.198072     -6.400563      4.176952
  H      -9.051785     -5.143648      5.044869
  H      -9.911577     -5.518819      2.660730
  H      -8.390157     -4.845143      2.080098
  H      -9.599105     -2.853865      2.175122
  H     -10.690795     -3.430531      3.435651
  H      -9.205522     -2.848664      5.196839
  H      -8.907060     -1.556294      4.042362
  H      -6.741061     -2.392050      4.782557
  H      -6.966995     -2.873753      3.104302
  H      -2.156825      2.902460     10.353366
  H      -0.575506      2.699483      9.570685
  H      -1.038439      1.646352     10.924360
  H      -2.895907      0.653711      9.510612
  H      -2.427171      1.692861      8.159983
  H      -0.640281     -0.454295      9.446320
  H      -0.171197      0.589351      8.085290
  H      -2.641082     -2.246695      6.164350
  H      -0.024732     -3.669989      5.959566
  H      -1.079822     -3.478198      4.547482
  H      -2.988758     -4.533791      7.464474
  H      -2.632522     -6.257689      7.373376
  H      -0.965938     -4.049802      8.647121
  H      -1.461512     -5.608172      9.300310
  H       0.760050     -6.165105      8.842668
  H       0.933125     -4.902111      7.626618
  H      -0.574459     -7.537419      7.186067
  H       1.062795     -7.210242      6.614769
  H      -0.771125     -6.849889      4.871024
  H       0.334696     -5.511719      5.075816
  N      -4.276317     -2.902527      4.758627
  N      -4.348340     -1.952299      5.569941
  H      -5.210419     -1.958692      6.151099
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.075842595571
  N      -3.173967     -3.522308      2.054722
  C      -2.957293     -4.455857      0.943617
  C      -2.669411     -5.845924      1.476784
  N      -3.662488     -6.232814      2.499673
  C      -4.994687     -6.507994      1.933240
  C      -6.056290     -6.316116      2.996868
  N      -5.886257     -5.016941      3.663815
  Mo     -3.993943     -4.318416      3.711321
  N      -2.727127     -5.361947      4.872182
  C      -3.190048     -6.760719      4.851334
  C      -3.171878     -7.293324      3.418798
  H      -4.210573     -6.853164      5.268595
  H      -2.560305     -7.408967      5.481416
  H      -3.788178     -8.200567      3.315391
  H      -2.143170     -7.552577      3.132791
  H      -7.029352     -6.393282      2.488844
  H      -6.019419     -7.156270      3.720717
  H      -5.168445     -5.783825      1.125078
  H      -5.043273     -7.525453      1.502996
  H      -2.077411     -4.179271      0.341556
  H      -3.813186     -4.465767      0.238114
  H      -1.693600     -5.826867      1.980968
  H      -2.626300     -6.585782      0.655075
  C      -2.481267      2.770470     -1.184248
  C      -3.509486      2.099498     -2.093703
  C      -4.924117      2.109599     -1.530355
  O      -4.988796      1.500542     -0.217831
  C      -5.005888      0.128633     -0.209118
  O      -5.122525     -0.571030     -1.209133
  N      -4.897027     -0.320098      1.070356
  C      -4.659386     -1.711947      1.396778
  C      -3.174375     -2.073680      1.684095
  C      -2.312426     -1.761773      0.442531
  C      -0.817995     -1.803790      0.766327
  C      -0.436763     -0.671457      1.752251
  C      -1.677126     -0.103027      2.456427
  C      -2.632650     -1.222047      2.871905
  C     -10.068068     -0.293274     10.702836
  C      -9.934748     -1.608992      9.936577
  C      -8.690445     -1.615739      9.070907
  O      -8.642150     -2.884060      8.370849
  C      -7.571922     -3.043400      7.539469
  O      -6.694158     -2.195767      7.391411
  N      -7.629996     -4.257249      6.934257
  C      -6.662257     -4.722113      5.956510
  C      -7.054438     -4.527702      4.463649
  C      -8.361516     -5.314743      4.200243
  C      -9.087243     -4.839532      2.939735
  C      -9.630558     -3.407530      3.139501
  C      -8.804130     -2.641256      4.187662
  C      -7.326308     -3.033433      4.117761
  C      -1.468279      2.094361     10.119847
  C      -2.073273      1.120458      9.110035
  C      -1.061328      0.084070      8.659388
  O      -1.718674     -0.787761      7.717287
  C      -0.937270     -1.796119      7.212595
  O       0.241283     -1.960748      7.525052
  N      -1.665271     -2.553671      6.355838
  C      -1.063504     -3.659169      5.649637
  C      -1.656354     -5.082548      5.861180
  C      -2.188025     -5.252621      7.298912
  C      -1.118016     -5.111617      8.397345
  C       0.245062     -5.715618      7.993290
  C       0.085171     -6.736099      6.866530
  C      -0.464058     -6.073758      5.597219
  H      -2.753128      3.817051     -0.977116
  H      -1.484046      2.766030     -1.646351
  H      -2.405352      2.249006     -0.219284
  H      -3.218152      1.057855     -2.298952
  H      -3.546454      2.612125     -3.069649
  H      -5.619659      1.589114     -2.203174
  H      -5.276446      3.137596     -1.364354
  H      -4.722766      0.379400      1.785731
  H      -5.034190     -2.313059      0.557108
  H      -5.236584     -1.968763      2.297088
  H      -2.574004     -2.416821     -0.398230
  H      -2.573496     -0.748623      0.102275
  H      -0.227057     -1.727542     -0.158347
  H      -0.575399     -2.782754      1.210950
  H       0.262165     -1.057881      2.510672
  H       0.091688      0.136013      1.222258
  H      -2.191548      0.612860      1.794253
  H      -1.376768      0.467000      3.348890
  H      -2.096547     -1.898998      3.550906
  H      -3.464782     -0.816732      3.465056
  H     -10.137590      0.563173     10.015439
  H      -9.201623     -0.124607     11.359782
  H     -10.969581     -0.293237     11.330381
  H     -10.818420     -1.768729      9.298438
  H      -9.889855     -2.456110     10.639389
  H      -7.776946     -1.502807      9.674798
  H      -8.708872     -0.799595      8.331956
  H      -8.426030     -4.840451      7.168225
  H      -6.489324     -5.796821      6.127923
  H      -5.716229     -4.203611      6.149233
  H      -8.175068     -6.397237      4.191553
  H      -9.030286     -5.140109      5.058115
  H      -9.903049     -5.531460      2.682686
  H      -8.388977     -4.854578      2.087508
  H      -9.606602     -2.868678      2.179685
  H     -10.686019     -3.443017      3.451733
  H      -9.191677     -2.841996      5.198167
  H      -8.905289     -1.556633      4.032645
  H      -6.730728     -2.378104      4.761417
  H      -6.967792     -2.875298      3.089693
  H      -2.210411      2.836174     10.445833
  H      -0.615932      2.640934      9.688355
  H      -1.106466      1.566690     11.015454
  H      -2.941201      0.604690      9.551021
  H      -2.444040      1.665623      8.227514
  H      -0.689171     -0.510645      9.509229
  H      -0.189846      0.555905      8.177295
  H      -2.628962     -2.236123      6.155549
  H      -0.018887     -3.671957      5.982763
  H      -1.059410     -3.472698      4.560651
  H      -2.996213     -4.523025      7.455434
  H      -2.651258     -6.249089      7.367478
  H      -0.982441     -4.054183      8.660845
  H      -1.492483     -5.612027      9.304191
  H       0.729955     -6.177741      8.866189
  H       0.920773     -4.913610      7.654226
  H      -0.597137     -7.540111      7.195459
  H       1.047592     -7.221606      6.640372
  H      -0.764442     -6.847491      4.878405
  H       0.344649     -5.514974      5.099234
  N      -4.261433     -2.887385      4.741052
  N      -4.332582     -1.928088      5.541609
  H      -5.190128     -1.934998      6.132855
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.075906079087
  N      -3.160860     -3.520293      2.037180
  C      -2.945765     -4.455757      0.927642
  C      -2.659140     -5.844852      1.463402
  N      -3.651937     -6.227511      2.487984
  C      -4.985250     -6.500890      1.923672
  C      -6.045413     -6.308647      2.988574
  N      -5.872979     -5.010862      3.657802
  Mo     -3.982016     -4.310803      3.697134
  N      -2.723214     -5.356811      4.865381
  C      -3.187564     -6.755378      4.841228
  C      -3.162755     -7.286949      3.408734
  H      -4.209804     -6.847726      5.254209
  H      -2.560449     -7.404557      5.472937
  H      -3.775891     -8.196064      3.302467
  H      -2.132051     -7.542805      3.126907
  H      -7.018945     -6.383112      2.481159
  H      -6.009239     -7.149971      3.710915
  H      -5.159041     -5.776282      1.115882
  H      -5.035653     -7.518256      1.493266
  H      -2.066189     -4.181075      0.324073
  H      -3.802207     -4.466463      0.222773
  H      -1.683073     -5.826012      1.966954
  H      -2.617600     -6.586684      0.643407
  C      -2.496861      2.770962     -1.227648
  C      -3.538156      2.100523     -2.122466
  C      -4.944794      2.112279     -1.539518
  O      -4.991440      1.503934     -0.225934
  C      -5.009125      0.131974     -0.216229
  O      -5.139384     -0.568191     -1.214184
  N      -4.887772     -0.315648      1.062472
  C      -4.649270     -1.707356      1.389326
  C      -3.162172     -2.072126      1.663047
  C      -2.312440     -1.765959      0.411704
  C      -0.814903     -1.806374      0.720504
  C      -0.424163     -0.666587      1.693767
  C      -1.656791     -0.099328      2.412442
  C      -2.605940     -1.218263      2.842675
  C     -10.014669     -0.278487     10.712504
  C      -9.884857     -1.596092      9.948965
  C      -8.642937     -1.606366      9.080024
  O      -8.599486     -2.875358      8.380857
  C      -7.533363     -3.035590      7.544254
  O      -6.658573     -2.186437      7.388210
  N      -7.595762     -4.248855      6.938448
  C      -6.634721     -4.712477      5.953650
  C      -7.038639     -4.523648      4.463152
  C      -8.344695     -5.317029      4.211913
  C      -9.085113     -4.845946      2.958425
  C      -9.633141     -3.416545      3.162731
  C      -8.797741     -2.644729      4.199581
  C      -7.319272     -3.031759      4.113580
  C      -1.533009      2.061566     10.178819
  C      -2.122005      1.100313      9.147541
  C      -1.104961      0.064979      8.706006
  O      -1.746723     -0.795537      7.743129
  C      -0.961510     -1.806378      7.249128
  O       0.208337     -1.982147      7.586982
  N      -1.675330     -2.551322      6.369919
  C      -1.067465     -3.656526      5.668663
  C      -1.665494     -5.079948      5.869393
  C      -2.218022     -5.251884      7.299059
  C      -1.164254     -5.120207      8.414108
  C       0.201404     -5.729924      8.028718
  C       0.054026     -6.744145      6.894703
  C      -0.470816     -6.072603      5.620172
  H      -2.765376      3.817632     -1.016538
  H      -1.506319      2.766257     -1.703881
  H      -2.407515      2.249290     -0.263910
  H      -3.250688      1.058476     -2.331088
  H      -3.588011      2.612561     -3.098164
  H      -5.650186      1.592119     -2.202274
  H      -5.293804      3.140661     -1.368996
  H      -4.706269      0.384440      1.775404
  H      -5.033772     -2.310145      0.555282
  H      -5.217845     -1.960077      2.295982
  H      -2.582680     -2.425110     -0.423030
  H      -2.576650     -0.754473      0.069091
  H      -0.233922     -1.736430     -0.211019
  H      -0.566728     -2.782072      1.169281
  H       0.288510     -1.044545      2.443581
  H       0.091834      0.140163      1.150510
  H      -2.181264      0.613133      1.754698
  H      -1.346358      0.474296      3.299039
  H      -2.062274     -1.894385      3.516694
  H      -3.430956     -0.811314      3.444399
  H     -10.085830      0.576373     10.023314
  H      -9.145954     -0.108887     11.366233
  H     -10.914040     -0.276321     11.343114
  H     -10.770369     -1.756236      9.313456
  H      -9.839395     -2.441563     10.653722
  H      -7.727382     -1.495127      9.681109
  H      -8.661340     -0.790883      8.340266
  H      -8.388525     -4.833525      7.179658
  H      -6.456973     -5.786204      6.125936
  H      -5.688745     -4.190533      6.137752
  H      -8.153198     -6.398543      4.201743
  H      -9.006251     -5.145283      5.075900
  H      -9.900304     -5.541823      2.710082
  H      -8.395655     -4.858423      2.099047
  H      -9.623846     -2.879177      2.201815
  H     -10.684551     -3.456984      3.487837
  H      -9.172170     -2.845458      5.214934
  H      -8.904980     -1.560830      4.043827
  H      -6.718307     -2.371692      4.747088
  H      -6.973143     -2.877256      3.080774
  H      -2.277919      2.803972     10.497014
  H      -0.669711      2.607676      9.769279
  H      -1.191532      1.523505     11.076225
  H      -3.000206      0.582992      9.565654
  H      -2.473391      1.656269      8.263792
  H      -0.750481     -0.538723      9.557127
  H      -0.223136      0.538747      8.245166
  H      -2.631627     -2.224824      6.150322
  H      -0.027220     -3.672662      6.015131
  H      -1.049673     -3.467159      4.580491
  H      -3.024935     -4.518918      7.446050
  H      -2.687440     -6.246124      7.357709
  H      -1.027244     -4.064635      8.684205
  H      -1.555351     -5.622431      9.312914
  H       0.669427     -6.199221      8.907041
  H       0.887298     -4.930252      7.704919
  H      -0.637943     -7.545904      7.208631
  H       1.017443     -7.233730      6.681838
  H      -0.760152     -6.840823      4.890901
  H       0.348376     -5.513109      5.140629
  N      -4.249390     -2.874785      4.719420
  N      -4.322755     -1.905333      5.508329
  H      -5.171027     -1.918286      6.113470
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.075895005725
  N      -3.150297     -3.505543      2.025990
  C      -2.927429     -4.439764      0.917221
  C      -2.649348     -5.830853      1.450769
  N      -3.648303     -6.210118      2.470491
  C      -4.981287     -6.474836      1.903213
  C      -6.040468     -6.289730      2.969745
  N      -5.865120     -4.998786      3.652112
  Mo     -3.976113     -4.297904      3.686765
  N      -2.732328     -5.357409      4.860197
  C      -3.197615     -6.755498      4.824874
  C      -3.168207     -7.275913      3.388638
  H      -4.219061     -6.853122      5.237935
  H      -2.566871     -7.408404      5.449263
  H      -3.782921     -8.182923      3.274014
  H      -2.136849     -7.532487      3.109558
  H      -7.013133     -6.354967      2.460370
  H      -6.007079     -7.138114      3.683366
  H      -5.151555     -5.743042      1.100926
  H      -5.034754     -7.488814      1.464861
  H      -2.041968     -4.165771      0.321294
  H      -3.777213     -4.447926      0.204330
  H      -1.675958     -5.818733      1.958860
  H      -2.607453     -6.571172      0.629542
  C      -2.488817      2.785037     -1.325744
  C      -3.521126      2.089444     -2.211502
  C      -4.928246      2.095852     -1.630200
  O      -4.970410      1.494911     -0.313126
  C      -4.984024      0.122792     -0.295124
  O      -5.092111     -0.584618     -1.290427
  N      -4.873371     -0.314776      0.987669
  C      -4.637244     -1.702513      1.332199
  C      -3.155801     -2.057515      1.644714
  C      -2.280119     -1.754479      0.410578
  C      -0.790990     -1.775641      0.757706
  C      -0.437284     -0.610646      1.714566
  C      -1.692230     -0.059109      2.406924
  C      -2.631498     -1.189369      2.828863
  C      -9.931418     -0.334270     10.795925
  C      -9.826531     -1.633143      9.997455
  C      -8.568350     -1.658181      9.152964
  O      -8.549143     -2.909635      8.421297
  C      -7.484850     -3.067396      7.580997
  O      -6.607369     -2.220011      7.430645
  N      -7.562866     -4.267221      6.951331
  C      -6.612064     -4.718436      5.951392
  C      -7.029438     -4.519233      4.466353
  C      -8.336499     -5.313325      4.219967
  C      -9.085868     -4.836735      2.973813
  C      -9.637649     -3.411178      3.191248
  C      -8.796035     -2.642749      4.225218
  C      -7.316873     -3.025001      4.128735
  C      -1.557666      2.088495     10.160923
  C      -2.151998      1.115621      9.143110
  C      -1.137696      0.071321      8.716563
  O      -1.777487     -0.799128      7.761556
  C      -0.993889     -1.820048      7.285591
  O       0.168983     -2.004189      7.641338
  N      -1.700584     -2.563513      6.399230
  C      -1.085319     -3.666048      5.699227
  C      -1.691225     -5.088646      5.884085
  C      -2.269807     -5.261584      7.303072
  C      -1.236458     -5.141695      8.437599
  C       0.125956     -5.774189      8.080002
  C      -0.011554     -6.776648      6.934694
  C      -0.494055     -6.085179      5.654838
  H      -2.766499      3.833557     -1.136484
  H      -1.496072      2.779194     -1.797277
  H      -2.400249      2.282478     -0.351640
  H      -3.222924      1.046924     -2.402263
  H      -3.574011      2.583947     -3.196095
  H      -5.630183      1.567424     -2.290060
  H      -5.283868      3.122886     -1.465178
  H      -4.719003      0.392089      1.700017
  H      -4.999301     -2.314843      0.495136
  H      -5.226076     -1.948208      2.226977
  H      -2.522758     -2.425652     -0.422905
  H      -2.547134     -0.749824      0.050553
  H      -0.188911     -1.717571     -0.161431
  H      -0.541378     -2.739065      1.231767
  H       0.277297     -0.956102      2.478202
  H       0.064103      0.198241      1.160679
  H      -2.217359      0.637729      1.733784
  H      -1.407579      0.528191      3.292930
  H      -2.090951     -1.854013      3.515627
  H      -3.472165     -0.789358      3.412886
  H      -9.963355      0.541496     10.130518
  H      -9.070849     -0.210111     11.470363
  H     -10.842152     -0.322516     11.409872
  H     -10.703289     -1.747463      9.340191
  H      -9.822339     -2.498689     10.678860
  H      -7.661691     -1.592310      9.774102
  H      -8.545820     -0.823553      8.434997
  H      -8.355231     -4.852820      7.191330
  H      -6.429174     -5.792817      6.112724
  H      -5.665745     -4.193966      6.128669
  H      -8.143688     -6.394206      4.203127
  H      -8.992282     -5.146504      5.089132
  H      -9.900180     -5.533334      2.724127
  H      -8.401224     -4.840171      2.110605
  H      -9.640245     -2.868310      2.233363
  H     -10.685750     -3.458234      3.526052
  H      -9.162860     -2.849184      5.242208
  H      -8.906513     -1.558304      4.075745
  H      -6.715985     -2.366760      4.763634
  H      -6.974872     -2.861427      3.096386
  H      -2.295192      2.844850     10.462823
  H      -0.687278      2.616088      9.742914
  H      -1.224480      1.562493     11.068507
  H      -3.032960      0.606898      9.565374
  H      -2.499198      1.662893      8.252199
  H      -0.785468     -0.520624      9.577006
  H      -0.253959      0.537320      8.251911
  H      -2.647546     -2.228176      6.159941
  H      -0.050649     -3.687055      6.062132
  H      -1.049311     -3.469832      4.612921
  H      -3.073453     -4.523089      7.438819
  H      -2.748489     -6.252259      7.350619
  H      -1.089426     -4.087086      8.707380
  H      -1.653373     -5.635098      9.329584
  H       0.562944     -6.260028      8.965501
  H       0.835878     -4.985914      7.780786
  H      -0.723930     -7.569344      7.224352
  H       0.949103     -7.279470      6.740663
  H      -0.765055     -6.841767      4.906325
  H       0.343362     -5.525254      5.209184
  N      -4.243938     -2.862251      4.709130
  N      -4.329844     -1.883875      5.486480
  H      -5.165979     -1.916507      6.108827
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076008170103
  N      -3.138867     -3.516777      2.009343
  C      -2.922449     -4.454228      0.902125
  C      -2.640395     -5.842913      1.440204
  N      -3.634205     -6.218904      2.465800
  C      -4.969647     -6.486248      1.903872
  C      -6.026979     -6.296330      2.971845
  N      -5.848947     -5.003327      3.649689
  Mo     -3.961058     -4.301427      3.675495
  N      -2.718557     -5.356745      4.853791
  C      -3.183576     -6.755412      4.821263
  C      -3.149857     -7.279835      3.386915
  H      -4.206123     -6.852536      5.231964
  H      -2.554438     -7.406240      5.449177
  H      -3.759347     -8.190651      3.273182
  H      -2.116358     -7.531263      3.111280
  H      -7.001408     -6.363147      2.465328
  H      -5.992325     -7.141878      3.688769
  H      -5.142856     -5.758238      1.098950
  H      -5.024243     -7.502074      1.469865
  H      -2.040923     -4.182306      0.299795
  H      -3.776987     -4.465434      0.194800
  H      -1.664404     -5.827361      1.943774
  H      -2.601578     -6.586626      0.621806
  C      -2.520199      2.786627     -1.285011
  C      -3.562771      2.101645     -2.167126
  C      -4.964622      2.107220     -1.572933
  O      -4.996638      1.498729     -0.258967
  C      -5.014933      0.126651     -0.248946
  O      -5.141100     -0.574114     -1.246972
  N      -4.880110     -0.319906      1.028418
  C      -4.635814     -1.709951      1.357375
  C      -3.147038     -2.069603      1.629516
  C      -2.301595     -1.764310      0.374338
  C      -0.804042     -1.790832      0.682247
  C      -0.422771     -0.630874      1.634030
  C      -1.657071     -0.081076      2.364524
  C      -2.589110     -1.210935      2.804642
  C      -9.911842     -0.299795     10.773804
  C      -9.803524     -1.604795      9.985649
  C      -8.554502     -1.625248      9.127448
  O      -8.531594     -2.882476      8.405739
  C      -7.472103     -3.042333      7.559718
  O      -6.594382     -2.196476      7.401861
  N      -7.547486     -4.249396      6.943334
  C      -6.595533     -4.709627      5.948611
  C      -7.011416     -4.518184      4.462165
  C      -8.320480     -5.310282      4.218987
  C      -9.071921     -4.833197      2.974399
  C      -9.619010     -3.405595      3.191252
  C      -8.770215     -2.636742      4.219195
  C      -7.293193     -3.025456      4.117258
  C      -1.611496      2.069229     10.193291
  C      -2.187168      1.106763      9.155188
  C      -1.167430      0.062983      8.740417
  O      -1.791825     -0.797546      7.766675
  C      -1.005095     -1.821276      7.301964
  O       0.151204     -2.010928      7.676461
  N      -1.698782     -2.555890      6.398288
  C      -1.079794     -3.662184      5.707970
  C      -1.689101     -5.084698      5.888927
  C      -2.284114     -5.258386      7.301217
  C      -1.264066     -5.146799      8.448808
  C       0.100674     -5.782636      8.105590
  C      -0.026513     -6.780628      6.954951
  C      -0.490887     -6.082176      5.671960
  H      -2.793732      3.833779     -1.082754
  H      -1.532290      2.783284     -1.766659
  H      -2.422705      2.274617     -0.316770
  H      -3.269480      1.059954     -2.369347
  H      -3.623138      2.604809     -3.146874
  H      -5.673547      1.584046     -2.229516
  H      -5.316573      3.134017     -1.398804
  H      -4.708814      0.381901      1.741995
  H      -5.019385     -2.315915      0.525225
  H      -5.202980     -1.961887      2.265010
  H      -2.568159     -2.430680     -0.455498
  H      -2.574188     -0.757201      0.025704
  H      -0.224950     -1.731356     -0.251419
  H      -0.546133     -2.756816      1.146587
  H       0.312870     -0.980905      2.375121
  H       0.063629      0.180151      1.069966
  H      -2.198022      0.622030      1.710463
  H      -1.346765      0.499704      3.246363
  H      -2.033245     -1.882698      3.473588
  H      -3.413184     -0.812074      3.412916
  H      -9.960003      0.569636     10.101100
  H      -9.044698     -0.161402     11.436920
  H     -10.815487     -0.291251     11.398247
  H     -10.686320     -1.733366      9.339256
  H      -9.783269     -2.464233     10.674492
  H      -7.641900     -1.545530      9.738210
  H      -8.548168     -0.796239      8.402958
  H      -8.339485     -4.833307      7.188837
  H      -6.414466     -5.783526      6.116502
  H      -5.649082     -4.185875      6.124342
  H      -8.129808     -6.391681      4.202657
  H      -8.974069     -5.141326      5.089565
  H      -9.888832     -5.527992      2.728467
  H      -8.389862     -4.840050      2.109117
  H      -9.624752     -2.865010      2.232065
  H     -10.665680     -3.448929      3.531125
  H      -9.132783     -2.839010      5.238642
  H      -8.877481     -1.552341      4.067145
  H      -6.685754     -2.366836      4.746460
  H      -6.955298     -2.869257      3.082024
  H      -2.353602      2.824394     10.486853
  H      -0.731575      2.599008      9.798190
  H      -1.298134      1.534530     11.102837
  H      -3.077812      0.596883      9.555428
  H      -2.515150      1.661993      8.261978
  H      -0.834393     -0.537627      9.602387
  H      -0.273109      0.530041      8.297041
  H      -2.639734     -2.213159      6.142833
  H      -0.048597     -3.684632      6.080361
  H      -1.034050     -3.468318      4.621421
  H      -3.086360     -4.517021      7.430148
  H      -2.767349     -6.247104      7.340430
  H      -1.116550     -4.094225      8.724900
  H      -1.693725     -5.642497      9.333581
  H       0.525969     -6.272477      8.994558
  H       0.815953     -4.995421      7.816837
  H      -0.745497     -7.571684      7.232746
  H       0.934455     -7.286548      6.770735
  H      -0.753501     -6.834016      4.915579
  H       0.353478     -5.521301      5.240618
  N      -4.227879     -2.859402      4.688861
  N      -4.312209     -1.872975      5.456307
  H      -5.136562     -1.907922      6.091858
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076046097269
  N      -3.131870     -3.517302      1.996606
  C      -2.916064     -4.457197      0.891721
  C      -2.635638     -5.844646      1.433987
  N      -3.630357     -6.216475      2.460034
  C      -4.965715     -6.483256      1.896746
  C      -6.024351     -6.290833      2.963081
  N      -5.844727     -4.998188      3.641229
  Mo     -3.957607     -4.295884      3.664353
  N      -2.721958     -5.350146      4.850766
  C      -3.187321     -6.748987      4.817858
  C      -3.148188     -7.275515      3.384471
  H      -4.211517     -6.845109      5.224598
  H      -2.560862     -7.399252      5.448805
  H      -3.756055     -8.187314      3.269720
  H      -2.113331     -7.525912      3.113417
  H      -6.998847     -6.356414      2.456160
  H      -5.991698     -7.135873      3.680682
  H      -5.137584     -5.756281      1.090693
  H      -5.020718     -7.499560      1.464024
  H      -2.033642     -4.187437      0.289728
  H      -3.770162     -4.468899      0.183853
  H      -1.659631     -5.828699      1.937902
  H      -2.597534     -6.590847      0.617835
  C      -2.535192      2.811560     -1.312606
  C      -3.574628      2.113396     -2.188143
  C      -4.973744      2.105164     -1.587416
  O      -4.993865      1.498843     -0.272092
  C      -5.001777      0.126724     -0.259643
  O      -5.137972     -0.576378     -1.254776
  N      -4.865064     -0.317281      1.018401
  C      -4.623879     -1.707264      1.349004
  C      -3.135101     -2.071521      1.614412
  C      -2.294647     -1.774027      0.354004
  C      -0.795705     -1.806272      0.655208
  C      -0.404593     -0.643144      1.598577
  C      -1.631720     -0.088224      2.337677
  C      -2.566511     -1.213319      2.784950
  C      -9.850219     -0.300062     10.801112
  C      -9.753132     -1.603051     10.008026
  C      -8.511518     -1.624833      9.139128
  O      -8.497750     -2.880507      8.414519
  C      -7.445692     -3.041294      7.560040
  O      -6.564848     -2.199068      7.399759
  N      -7.528189     -4.247192      6.942260
  C      -6.581254     -4.708679      5.943559
  C      -7.004789     -4.517465      4.459104
  C      -8.310922     -5.315404      4.220504
  C      -9.070686     -4.839399      2.980653
  C      -9.623704     -3.414948      3.203147
  C      -8.772286     -2.643256      4.226899
  C      -7.294350     -3.025899      4.117038
  C      -1.664824      2.047784     10.233511
  C      -2.226107      1.099737      9.174561
  C      -1.205036      0.053714      8.768654
  O      -1.816347     -0.793479      7.775058
  C      -1.027217     -1.817933      7.316248
  O       0.121168     -2.017049      7.709862
  N      -1.711217     -2.546139      6.399787
  C      -1.088588     -3.654800      5.716862
  C      -1.701101     -5.076445      5.894438
  C      -2.309272     -5.247434      7.301310
  C      -1.299271     -5.139611      8.458014
  C       0.064830     -5.785361      8.129425
  C      -0.056387     -6.780589      6.975545
  C      -0.501918     -6.075305      5.689443
  H      -2.818975      3.856130     -1.111294
  H      -1.549685      2.817738     -1.799151
  H      -2.427264      2.302936     -0.343805
  H      -3.271148      1.074478     -2.389591
  H      -3.645108      2.613809     -3.168582
  H      -5.680018      1.573276     -2.239798
  H      -5.335715      3.128589     -1.413843
  H      -4.692538      0.385591      1.730680
  H      -5.012608     -2.313038      0.518977
  H      -5.188417     -1.956721      2.259300
  H      -2.568457     -2.441821     -0.472559
  H      -2.564395     -0.766623      0.003803
  H      -0.219417     -1.756045     -0.280665
  H      -0.542102     -2.770695      1.124986
  H       0.337494     -0.991153      2.334091
  H       0.077727      0.164807      1.026606
  H      -2.173921      0.616899      1.686678
  H      -1.313242      0.492119      3.217012
  H      -2.010342     -1.886867      3.452495
  H      -3.385469     -0.809315      3.396690
  H      -9.901637      0.571579     10.131518
  H      -8.976653     -0.166537     11.456726
  H     -10.748188     -0.290554     11.433672
  H     -10.641797     -1.726816      9.368839
  H      -9.729548     -2.464699     10.694004
  H      -7.593732     -1.548899      9.742661
  H      -8.508998     -0.794197      8.416611
  H      -8.319950     -4.829786      7.191794
  H      -6.398677     -5.782538      6.110861
  H      -5.634351     -4.184662      6.114486
  H      -8.114841     -6.395941      4.200760
  H      -8.960962     -5.151510      5.094837
  H      -9.885256     -5.537787      2.737424
  H      -8.392876     -4.841121      2.111941
  H      -9.638466     -2.872993      2.244850
  H     -10.667896     -3.464157      3.549769
  H      -9.128646     -2.847287      5.248226
  H      -8.884636     -1.559188      4.076079
  H      -6.686654     -2.365505      4.744140
  H      -6.962119     -2.867024      3.080195
  H      -2.407701      2.804962     10.519790
  H      -0.773580      2.575742      9.861639
  H      -1.373404      1.502043     11.143765
  H      -3.127374      0.591491      9.552751
  H      -2.533708      1.665957      8.281068
  H      -0.892331     -0.557938      9.630318
  H      -0.299516      0.519615      8.346919
  H      -2.645547     -2.196277      6.129456
  H      -0.060657     -3.678633      6.098102
  H      -1.033665     -3.462251      4.630423
  H      -3.109709     -4.502828      7.423641
  H      -2.796533     -6.234237      7.336408
  H      -1.147411     -4.087295      8.732471
  H      -1.740823     -5.629780      9.340037
  H       0.477405     -6.278940      9.022252
  H       0.788172     -5.002699      7.848587
  H      -0.783835     -7.567371      7.242992
  H       0.903115     -7.292476      6.800578
  H      -0.755679     -6.822457      4.925505
  H       0.349691     -5.513962      5.273179
  N      -4.225647     -2.849486      4.671252
  N      -4.313049     -1.856909      5.429849
  H      -5.127190     -1.897660      6.078504
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076080188436
  N      -3.125170     -3.515030      1.975700
  C      -2.910142     -4.457144      0.872852
  C      -2.629323     -5.843233      1.418103
  N      -3.622317     -6.211357      2.447025
  C      -4.958649     -6.478963      1.886163
  C      -6.015687     -6.286647      2.954050
  N      -5.834913     -4.994430      3.633118
  Mo     -3.949724     -4.289242      3.647970
  N      -2.720469     -5.343201      4.841898
  C      -3.184807     -6.742691      4.806263
  C      -3.139210     -7.268434      3.373165
  H      -4.210183     -6.840340      5.209488
  H      -2.559133     -7.392650      5.438288
  H      -3.742385     -8.183119      3.256194
  H      -2.102213     -7.513665      3.105800
  H      -6.991091     -6.351656      2.448952
  H      -5.981777     -7.131948      3.671170
  H      -5.131905     -5.752403      1.080048
  H      -5.013816     -7.495538      1.454114
  H      -2.027999     -4.188954      0.269687
  H      -3.764549     -4.470626      0.165337
  H      -1.652365     -5.826736      1.920122
  H      -2.593369     -6.591786      0.604017
  C      -2.529874      2.807710     -1.337800
  C      -3.574220      2.111821     -2.209264
  C      -4.971443      2.108684     -1.604181
  O      -4.989256      1.502501     -0.288865
  C      -5.000959      0.130350     -0.276338
  O      -5.137664     -0.572505     -1.271626
  N      -4.858554     -0.313849      1.000822
  C      -4.618053     -1.704026      1.330913
  C      -3.128717     -2.069807      1.590955
  C      -2.293267     -1.775129      0.326475
  C      -0.793539     -1.805646      0.623754
  C      -0.400624     -0.633653      1.554446
  C      -1.624203     -0.083063      2.303157
  C      -2.553787     -1.209945      2.757444
  C      -9.763449     -0.304569     10.843558
  C      -9.684276     -1.601071     10.037880
  C      -8.446496     -1.628498      9.163749
  O      -8.447687     -2.879110      8.430272
  C      -7.402552     -3.041915      7.567811
  O      -6.518049     -2.203984      7.405319
  N      -7.495738     -4.244633      6.945387
  C      -6.556792     -4.706476      5.939463
  C      -6.992016     -4.517576      4.457977
  C      -8.296670     -5.320901      4.229318
  C      -9.067238     -4.848903      2.994618
  C      -9.625387     -3.427191      3.220667
  C      -8.768607     -2.650153      4.235955
  C      -7.290076     -3.027431      4.116855
  C      -1.738095      2.034345     10.265552
  C      -2.282362      1.096521      9.188655
  C      -1.259856      0.045155      8.800493
  O      -1.852923     -0.790964      7.786615
  C      -1.061341     -1.820251      7.343046
  O       0.074420     -2.031911      7.765572
  N      -1.728035     -2.538083      6.405713
  C      -1.097781     -3.648051      5.731724
  C      -1.715064     -5.069074      5.900804
  C      -2.345953     -5.237541      7.297845
  C      -1.354219     -5.138621      8.470696
  C       0.007155     -5.802182      8.166342
  C      -0.104167     -6.790420      7.005365
  C      -0.514299     -6.070550      5.715607
  H      -2.809193      3.853731     -1.137782
  H      -1.545607      2.809312     -1.826899
  H      -2.421254      2.300388     -0.368350
  H      -3.274679      1.071616     -2.410287
  H      -3.646090      2.610960     -3.190237
  H      -5.681726      1.579330     -2.254241
  H      -5.329216      3.133418     -1.429459
  H      -4.687085      0.388885      1.713414
  H      -5.009902     -2.309484      0.502078
  H      -5.180120     -1.952662      2.242860
  H      -2.569250     -2.445288     -0.497386
  H      -2.564854     -0.768746     -0.025382
  H      -0.219013     -1.764821     -0.313677
  H      -0.539430     -2.765441      1.102781
  H       0.353615     -0.970355      2.282782
  H       0.067939      0.174140      0.970816
  H      -2.173232      0.619962      1.655638
  H      -1.301553      0.499258      3.179637
  H      -1.992952     -1.882756      3.422148
  H      -3.369618     -0.806203      3.373374
  H      -9.808078      0.573858     10.182402
  H      -8.885525     -0.187058     11.496407
  H     -10.658449     -0.291084     11.480228
  H     -10.576824     -1.708906      9.401237
  H      -9.667459     -2.469256     10.715756
  H      -7.525629     -1.566206      9.764264
  H      -8.438368     -0.792721      8.447282
  H      -8.286618     -4.826035      7.200399
  H      -6.371318     -5.779889      6.106487
  H      -5.609215     -4.180982      6.101921
  H      -8.096481     -6.400616      4.209150
  H      -8.940885     -5.158523      5.108301
  H      -9.880153     -5.551121      2.756915
  H      -8.395533     -4.847299      2.121189
  H      -9.652159     -2.886367      2.262003
  H     -10.665970     -3.481575      3.577252
  H      -9.117252     -2.852161      5.260366
  H      -8.885494     -1.566843      4.083017
  H      -6.681390     -2.363904      4.739444
  H      -6.964826     -2.867688      3.077898
  H      -2.480217      2.797719     10.536903
  H      -0.832831      2.554775      9.917694
  H      -1.474347      1.481929     11.180187
  H      -3.195961      0.593173      9.543067
  H      -2.564906      1.670303      8.291749
  H      -0.972534     -0.574393      9.665274
  H      -0.341058      0.507112      8.403830
  H      -2.651008     -2.177889      6.112110
  H      -0.075493     -3.673832      6.127903
  H      -1.027175     -3.454912      4.646373
  H      -3.142835     -4.487398      7.409348
  H      -2.840706     -6.220906      7.324187
  H      -1.193856     -4.087421      8.744455
  H      -1.816832     -5.620378      9.346576
  H       0.396242     -6.304451      9.064837
  H       0.745744     -5.028073      7.901746
  H      -0.847167     -7.568978      7.252810
  H       0.852051     -7.313543      6.846344
  H      -0.751056     -6.807912      4.936746
  H       0.350642     -5.508702      5.328768
  N      -4.218606     -2.837504      4.646618
  N      -4.312677     -1.835278      5.391667
  H      -5.110518     -1.886574      6.059985
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076108839889
  N      -3.136383     -3.520042      1.971517
  C      -2.921973     -4.461722      0.868199
  C      -2.637061     -5.847341      1.413137
  N      -3.626140     -6.217631      2.445311
  C      -4.961625     -6.492448      1.885132
  C      -6.019286     -6.300964      2.952447
  N      -5.842716     -5.005700      3.627141
  Mo     -3.958327     -4.297444      3.644478
  N      -2.725628     -5.344586      4.839663
  C      -3.182602     -6.746498      4.804368
  C      -3.136514     -7.272334      3.371336
  H      -4.207156     -6.849132      5.208374
  H      -2.552610     -7.393240      5.435645
  H      -3.735470     -8.189849      3.255115
  H      -2.098656     -7.512535      3.102912
  H      -6.994959     -6.371700      2.448848
  H      -5.981464     -7.143639      3.672657
  H      -5.137795     -5.768459      1.077395
  H      -5.012021     -7.510186      1.455587
  H      -2.040626     -4.192656      0.264537
  H      -3.777035     -4.476388      0.161521
  H      -1.658262     -5.829067      1.911507
  H      -2.602808     -6.596266      0.599273
  C      -2.505963      2.815767     -1.314974
  C      -3.558101      2.129986     -2.184986
  C      -4.953505      2.135013     -1.575886
  O      -4.972676      1.521961     -0.263903
  C      -4.992705      0.149845     -0.258643
  O      -5.132502     -0.546771     -1.258078
  N      -4.847523     -0.302444      1.015023
  C      -4.618498     -1.696785      1.335476
  C      -3.131908     -2.073548      1.593200
  C      -2.293514     -1.775266      0.331398
  C      -0.795123     -1.820527      0.634601
  C      -0.395013     -0.652190      1.565756
  C      -1.614486     -0.099660      2.320273
  C      -2.552561     -1.223264      2.764794
  C      -9.708949     -0.328890     10.883033
  C      -9.660019     -1.609596     10.049939
  C      -8.415915     -1.653145      9.185340
  O      -8.438616     -2.893544      8.435122
  C      -7.391495     -3.067645      7.577842
  O      -6.487680     -2.247219      7.432402
  N      -7.504800     -4.260912      6.940353
  C      -6.568112     -4.729505      5.935294
  C      -7.000275     -4.532218      4.453643
  C      -8.305141     -5.332036      4.217870
  C      -9.063379     -4.860145      2.975457
  C      -9.622136     -3.437903      3.195835
  C      -8.775242     -2.661739      4.220419
  C      -7.295721     -3.039497      4.121570
  C      -1.746962      2.082806     10.206908
  C      -2.292874      1.138671      9.136435
  C      -1.279109      0.071490      8.769180
  O      -1.871311     -0.767833      7.756840
  C      -1.080693     -1.802015      7.323587
  O       0.053875     -2.011688      7.750343
  N      -1.745585     -2.527565      6.390509
  C      -1.110431     -3.640074      5.724407
  C      -1.724306     -5.061383      5.900069
  C      -2.358820     -5.221776      7.295894
  C      -1.368278     -5.116193      8.468693
  C      -0.014258     -5.802418      8.177202
  C      -0.130641     -6.791395      7.016923
  C      -0.521049     -6.062060      5.725844
  H      -2.774842      3.864433     -1.114608
  H      -1.522326      2.807882     -1.805351
  H      -2.400614      2.307189     -0.345833
  H      -3.266723      1.088150     -2.390103
  H      -3.629647      2.632259     -3.164347
  H      -5.669792      1.614939     -2.226777
  H      -5.302580      3.161734     -1.395002
  H      -4.676490      0.394965      1.732809
  H      -5.013029     -2.292271      0.500676
  H      -5.183792     -1.949771      2.244449
  H      -2.572013     -2.436186     -0.498939
  H      -2.557139     -0.763711     -0.011987
  H      -0.213264     -1.788585     -0.298528
  H      -0.556639     -2.782037      1.118585
  H       0.361933     -0.993214      2.289473
  H       0.073451      0.155569      0.981859
  H      -2.157551      0.614320      1.679464
  H      -1.288247      0.472041      3.202478
  H      -1.996046     -1.903161      3.425714
  H      -3.366270     -0.818006      3.382393
  H      -9.721749      0.564529     10.240827
  H      -8.833891     -0.251689     11.545621
  H     -10.609144     -0.302747     11.511908
  H     -10.549958     -1.678364      9.404345
  H      -9.672478     -2.492321     10.708830
  H      -7.499379     -1.620043      9.794873
  H      -8.382497     -0.808112      8.480663
  H      -8.306276     -4.831506      7.186550
  H      -6.391790     -5.804821      6.100372
  H      -5.616344     -4.212236      6.100173
  H      -8.108392     -6.412408      4.202384
  H      -8.955069     -5.164810      5.091875
  H      -9.874328     -5.561576      2.728965
  H      -8.382380     -4.858252      2.109263
  H      -9.639041     -2.896619      2.237265
  H     -10.666036     -3.491466      3.542651
  H      -9.139444     -2.858884      5.240536
  H      -8.887441     -1.578408      4.063330
  H      -6.698245     -2.380079      4.758955
  H      -6.954696     -2.869424      3.089204
  H      -2.481858      2.859034     10.460995
  H      -0.831370      2.587524      9.862659
  H      -1.499983      1.538976     11.131311
  H      -3.214934      0.650664      9.490638
  H      -2.561938      1.704580      8.230542
  H      -1.008920     -0.544049      9.642143
  H      -0.350951      0.518892      8.377864
  H      -2.665778     -2.167827      6.089388
  H      -0.088921     -3.660396      6.123199
  H      -1.037346     -3.452218      4.638209
  H      -3.155002     -4.470170      7.403645
  H      -2.853138     -6.205276      7.327369
  H      -1.193881     -4.062138      8.721828
  H      -1.838853     -5.574421      9.352931
  H       0.364084     -6.305190      9.079781
  H       0.734878     -5.039082      7.910011
  H      -0.885448     -7.560368      7.257272
  H       0.819783     -7.326597      6.863743
  H      -0.744887     -6.791451      4.935630
  H       0.351577     -5.497568      5.360631
  N      -4.232516     -2.845100      4.641249
  N      -4.334241     -1.840737      5.380464
  H      -5.119904     -1.903901      6.061581
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076127865686
  N      -3.128942     -3.522334      1.965463
  C      -2.917220     -4.466025      0.863480
  C      -2.633662     -5.851092      1.410478
  N      -3.622632     -6.217970      2.444173
  C      -4.959048     -6.491291      1.885747
  C      -6.015914     -6.296390      2.953192
  N      -5.837119     -5.000266      3.625469
  Mo     -3.951815     -4.295052      3.640304
  N      -2.723208     -5.343874      4.838653
  C      -3.181544     -6.745134      4.804101
  C      -3.134259     -7.271881      3.371483
  H      -4.206681     -6.846744      5.207100
  H      -2.553023     -7.392145      5.436513
  H      -3.733274     -8.189386      3.255509
  H      -2.096156     -7.512286      3.104137
  H      -6.991796     -6.366255      2.449703
  H      -5.979663     -7.137941      3.674729
  H      -5.134365     -5.768288      1.076884
  H      -5.011712     -7.509645      1.457842
  H      -2.036672     -4.198902      0.257689
  H      -3.773577     -4.480930      0.158411
  H      -1.654429     -5.833122      1.907896
  H      -2.601275     -6.601555      0.597992
  C      -2.516462      2.825502     -1.312766
  C      -3.560149      2.135309     -2.189422
  C      -4.958277      2.129691     -1.586561
  O      -4.978833      1.514201     -0.275776
  C      -4.990560      0.141985     -0.272718
  O      -5.126576     -0.553933     -1.273126
  N      -4.848019     -0.310970      1.001022
  C      -4.615255     -1.704695      1.321837
  C      -3.127722     -2.076957      1.582824
  C      -2.289035     -1.781906      0.320604
  C      -0.790875     -1.820885      0.625342
  C      -0.395874     -0.645177      1.549121
  C      -1.617434     -0.095400      2.302557
  C      -2.551422     -1.220636      2.751626
  C      -9.688771     -0.335011     10.896597
  C      -9.639998     -1.614747     10.062117
  C      -8.398150     -1.655485      9.194061
  O      -8.421270     -2.895053      8.442534
  C      -7.375846     -3.068275      7.582963
  O      -6.471879     -2.248131      7.436616
  N      -7.492958     -4.258943      6.941312
  C      -6.557765     -4.726535      5.934769
  C      -6.992079     -4.525699      4.454709
  C      -8.299217     -5.322004      4.219168
  C      -9.059182     -4.843982      2.980163
  C      -9.614803     -3.421675      3.207367
  C      -8.763102     -2.650857      4.231981
  C      -7.284619     -3.031263      4.127322
  C      -1.785570      2.081649     10.207207
  C      -2.317300      1.137351      9.129767
  C      -1.299910      0.068710      8.777462
  O      -1.880662     -0.770536      7.758638
  C      -1.087052     -1.805889      7.333927
  O       0.043176     -2.016998      7.771413
  N      -1.744612     -2.529385      6.394346
  C      -1.107694     -3.642912      5.731962
  C      -1.726226     -5.062952      5.903823
  C      -2.367898     -5.223943      7.296380
  C      -1.382477     -5.124442      8.473873
  C      -0.031241     -5.818636      8.188742
  C      -0.145693     -6.802871      7.024193
  C      -0.524645     -6.066749      5.733864
  H      -2.793193      3.871773     -1.110514
  H      -1.530660      2.825545     -1.798815
  H      -2.412031      2.314792     -0.344585
  H      -3.261140      1.095993     -2.395885
  H      -3.630523      2.639798     -3.167776
  H      -5.668091      1.605934     -2.241639
  H      -5.315116      3.153641     -1.405328
  H      -4.682310      0.386531      1.719967
  H      -5.006181     -2.301944      0.486592
  H      -5.181750     -1.958889      2.229593
  H      -2.565273     -2.447682     -0.506615
  H      -2.555349     -0.772797     -0.027580
  H      -0.208016     -1.793503     -0.307305
  H      -0.549889     -2.778370      1.116056
  H       0.364477     -0.977610      2.273064
  H       0.066524      0.162121      0.959792
  H      -2.163903      0.613875      1.659601
  H      -1.293091      0.480649      3.182568
  H      -1.993604     -1.896201      3.415866
  H      -3.367016     -0.815258      3.366684
  H      -9.704507      0.559034     10.255338
  H      -8.812206     -0.257140     11.557140
  H     -10.587443     -0.310830     11.527726
  H     -10.531604     -1.684306      9.418887
  H      -9.649286     -2.498178     10.720113
  H      -7.480070     -1.621386      9.801144
  H      -8.368286     -0.809554      8.490282
  H      -8.295638     -4.828384      7.186312
  H      -6.381286     -5.802245      6.097468
  H      -5.605664     -4.209517      6.099332
  H      -8.104744     -6.402761      4.199339
  H      -8.946995     -5.156589      5.095029
  H      -9.871918     -5.543022      2.732681
  H      -8.379869     -4.839982      2.112695
  H      -9.633915     -2.876987      2.250764
  H     -10.657672     -3.474660      3.557377
  H      -9.123732     -2.851345      5.252696
  H      -8.873644     -1.566736      4.079277
  H      -6.684232     -2.375106      4.765556
  H      -6.945296     -2.858408      3.094903
  H      -2.523122      2.858883     10.450362
  H      -0.864623      2.585099      9.875892
  H      -1.552453      1.538030     11.135349
  H      -3.244792      0.650615      9.471161
  H      -2.572897      1.702520      8.219445
  H      -1.041999     -0.546083      9.654792
  H      -0.366201      0.514299      8.397791
  H      -2.661500     -2.167357      6.086205
  H      -0.088755     -3.666121      6.136910
  H      -1.027718     -3.455031      4.646406
  H      -3.162042     -4.470005      7.402150
  H      -2.865805     -6.205791      7.323392
  H      -1.202383     -4.071485      8.727227
  H      -1.860161     -5.579374      9.355949
  H       0.337845     -6.326843      9.092064
  H       0.724590     -5.059243      7.929110
  H      -0.905228     -7.569515      7.257452
  H       0.803145     -7.341934      6.874575
  H      -0.744569     -6.791395      4.938110
  H       0.352579     -5.503452      5.378072
  N      -4.224010     -2.840192      4.633364
  N      -4.326644     -1.832241      5.367691
  H      -5.106052     -1.898696      6.055144
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076140265736
  N      -3.130544     -3.522313      1.969055
  C      -2.919814     -4.466248      0.867085
  C      -2.636897     -5.851282      1.414591
  N      -3.626871     -6.217939      2.447636
  C      -4.962736     -6.491327      1.888411
  C      -6.020762     -6.294404      2.954237
  N      -5.842954     -4.996798      3.623606
  Mo     -3.956347     -4.293531      3.642101
  N      -2.728447     -5.342060      4.841551
  C      -3.186222     -6.743232      4.808090
  C      -3.139225     -7.271415      3.375697
  H      -4.211803     -6.844360      5.210441
  H      -2.558914     -7.389937      5.441898
  H      -3.739362     -8.188300      3.260673
  H      -2.101457     -7.513218      3.108182
  H      -6.995852     -6.365351      2.449070
  H      -5.986099     -7.134613      3.677417
  H      -5.136894     -5.769378      1.078316
  H      -5.015596     -7.510280      1.461832
  H      -2.039681     -4.199362      0.260437
  H      -3.776861     -4.480847      0.162875
  H      -1.658085     -5.832946      1.912756
  H      -2.604041     -6.601934      0.602333
  C      -2.502143      2.821395     -1.293262
  C      -3.538763      2.133524     -2.180066
  C      -4.942154      2.128168     -1.589349
  O      -4.974487      1.512919     -0.278706
  C      -4.987369      0.140716     -0.275593
  O      -5.117337     -0.555116     -1.276818
  N      -4.850007     -0.312217      0.998849
  C      -4.616970     -1.705663      1.321003
  C      -3.129543     -2.077431      1.584855
  C      -2.289968     -1.785866      0.322692
  C      -0.791865     -1.825632      0.627667
  C      -0.396078     -0.649614      1.550964
  C      -1.617650     -0.096317      2.301770
  C      -2.554019     -1.218841      2.752400
  C      -9.692681     -0.342576     10.902092
  C      -9.640849     -1.624086     10.070678
  C      -8.402812     -1.660563      9.196890
  O      -8.424385     -2.900748      8.446727
  C      -7.380332     -3.071743      7.585218
  O      -6.475510     -2.252089      7.441364
  N      -7.498811     -4.260111      6.939693
  C      -6.562891     -4.726501      5.933464
  C      -6.997448     -4.523887      4.454104
  C      -8.303690     -5.321338      4.217095
  C      -9.063371     -4.842008      2.978495
  C      -9.621312     -3.421085      3.208676
  C      -8.771537     -2.652039      4.236132
  C      -7.292121     -3.029028      4.130047
  C      -1.791512      2.088105     10.197215
  C      -2.318468      1.144098      9.117272
  C      -1.301279      0.073346      8.770899
  O      -1.880414     -0.767090      7.752188
  C      -1.085361     -1.800837      7.326339
  O       0.047228     -2.007956      7.759707
  N      -1.744770     -2.527534      6.390816
  C      -1.109197     -3.641182      5.727766
  C      -1.726408     -5.061474      5.902034
  C      -2.359770     -5.224640      7.298228
  C      -1.367211     -5.121594      8.469361
  C      -0.016357     -5.813416      8.176764
  C      -0.134300     -6.797668      7.012546
  C      -0.524724     -6.063887      5.724668
  H      -2.780222      3.867271     -1.090777
  H      -1.512423      2.822175     -1.771258
  H      -2.405877      2.308530     -0.325397
  H      -3.238830      1.094389     -2.385676
  H      -3.600269      2.640010     -3.158028
  H      -5.646169      1.604305     -2.250647
  H      -5.300443      3.152156     -1.411500
  H      -4.684994      0.385437      1.717851
  H      -5.006590     -2.304248      0.486123
  H      -5.184546     -1.958861      2.228215
  H      -2.567382     -2.453284     -0.502906
  H      -2.555063     -0.777214     -0.027606
  H      -0.208807     -1.799633     -0.304880
  H      -0.551674     -2.782985      1.119024
  H       0.361966     -0.983000      2.276839
  H       0.069075      0.156195      0.961825
  H      -2.162479      0.612480      1.657083
  H      -1.292994      0.480431      3.181184
  H      -1.998881     -1.893159      3.420017
  H      -3.370317     -0.810358      3.364500
  H      -9.715273      0.549752     10.258646
  H      -8.814096     -0.258565     11.559216
  H     -10.589107     -0.321146     11.536518
  H     -10.535088     -1.699943      9.431806
  H      -9.642481     -2.506012     10.730759
  H      -7.482042     -1.621109      9.799414
  H      -8.380429     -0.815482      8.491656
  H      -8.303046     -4.828622      7.181779
  H      -6.385516     -5.802342      6.094835
  H      -5.611230     -4.208849      6.099180
  H      -8.107885     -6.401874      4.195361
  H      -8.952448     -5.158579      5.092655
  H      -9.874774     -5.541896      2.729046
  H      -8.383013     -4.835333      2.111845
  H      -9.640092     -2.873963      2.253441
  H     -10.664519     -3.476319      3.557368
  H      -9.130439     -2.857897      5.256310
  H      -8.884732     -1.567603      4.087665
  H      -6.693425     -2.373606      4.770723
  H      -6.952364     -2.852350      3.098574
  H      -2.530245      2.865168     10.437456
  H      -0.869084      2.591934      9.870826
  H      -1.562818      1.543926     11.126171
  H      -3.248549      0.659053      9.453861
  H      -2.568110      1.708674      8.204918
  H      -1.047696     -0.540059      9.650632
  H      -0.365442      0.516300      8.393681
  H      -2.665031     -2.169247      6.088014
  H      -0.089345     -3.664187      6.130197
  H      -1.032068     -3.454365      4.641903
  H      -3.155999     -4.473627      7.408434
  H      -2.854033     -6.208233      7.327869
  H      -1.186774     -4.067793      8.718925
  H      -1.838268     -5.575447      9.355447
  H       0.357679     -6.321531      9.078076
  H       0.737270     -5.052765      7.914412
  H      -0.888223     -7.568338      7.251669
  H       0.815961     -7.332534      6.856748
  H      -0.749142     -6.789564      4.931204
  H       0.348817     -5.499564      5.361321
  N      -4.229471     -2.839101      4.635147
  N      -4.331869     -1.831669      5.370691
  H      -5.113399     -1.898010      6.055643
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076152222588
  N      -3.129119     -3.523718      1.971705
  C      -2.919533     -4.467589      0.869344
  C      -2.636324     -5.852660      1.416485
  N      -3.626322     -6.219593      2.449568
  C      -4.961743     -6.493985      1.889866
  C      -6.020593     -6.295888      2.954539
  N      -5.844144     -4.996836      3.621549
  Mo     -3.956474     -4.295055      3.643488
  N      -2.729368     -5.342986      4.844324
  C      -3.186114     -6.744458      4.810180
  C      -3.137962     -7.272712      3.377790
  H      -4.212267     -6.845956      5.211090
  H      -2.559794     -7.391103      5.444952
  H      -3.737254     -8.190152      3.262690
  H      -2.099924     -7.513451      3.110402
  H      -6.994971     -6.368161      2.448172
  H      -5.986569     -7.135005      3.678992
  H      -5.135305     -5.772882      1.078889
  H      -5.014062     -7.513430      1.464397
  H      -2.040142     -4.200810      0.261619
  H      -3.777371     -4.482126      0.166071
  H      -1.657522     -5.834182      1.914602
  H      -2.603613     -6.603206      0.604171
  C      -2.506116      2.820389     -1.288385
  C      -3.544015      2.134532     -2.175246
  C      -4.946784      2.128677     -1.582924
  O      -4.977713      1.512767     -0.272582
  C      -4.988294      0.140478     -0.270345
  O      -5.120504     -0.554776     -1.271620
  N      -4.849676     -0.313041      1.003777
  C      -4.616720     -1.706579      1.325606
  C      -3.129038     -2.078588      1.587984
  C      -2.291101     -1.785805      0.325043
  C      -0.792713     -1.826219      0.628342
  C      -0.395747     -0.650209      1.551122
  C      -1.616150     -0.097988      2.304761
  C      -2.552262     -1.220703      2.755462
  C      -9.684179     -0.343841     10.907795
  C      -9.636698     -1.623299     10.073043
  C      -8.398300     -1.662318      9.199843
  O      -8.424086     -2.900732      8.446911
  C      -7.378978     -3.074925      7.587222
  O      -6.468797     -2.260177      7.448446
  N      -7.503916     -4.259412      6.935864
  C      -6.567573     -4.728374      5.931255
  C      -6.998997     -4.523296      4.451492
  C      -8.306429     -5.317814      4.211047
  C      -9.059596     -4.837742      2.968768
  C      -9.616180     -3.415901      3.196513
  C      -8.770247     -2.648956      4.228624
  C      -7.290588     -3.027279      4.129495
  C      -1.797540      2.095851     10.186143
  C      -2.320882      1.153132      9.103366
  C      -1.308374      0.073997      8.769331
  O      -1.884218     -0.765336      7.747785
  C      -1.089342     -1.801042      7.326449
  O       0.041475     -2.008970      7.763991
  N      -1.745912     -2.527993      6.389116
  C      -1.108904     -3.642413      5.728638
  C      -1.725931     -5.062611      5.903497
  C      -2.356507     -5.225400      7.300978
  C      -1.360854     -5.120462      8.469032
  C      -0.013411     -5.819241      8.176306
  C      -0.134936     -6.801823      7.011027
  C      -0.524487     -6.065247      5.724773
  H      -2.783533      3.865981     -1.083539
  H      -1.516949      2.821643     -1.767528
  H      -2.409047      2.305673     -0.321631
  H      -3.244629      1.095696     -2.383165
  H      -3.606505      2.642984     -3.152128
  H      -5.651362      1.605022     -2.243801
  H      -5.305079      3.152501     -1.404209
  H      -4.683428      0.384271      1.722816
  H      -5.007423     -2.305293      0.491369
  H      -5.183285     -1.959323      2.233551
  H      -2.570009     -2.452103     -0.500908
  H      -2.556456     -0.776644     -0.023614
  H      -0.210509     -1.800632     -0.304763
  H      -0.552209     -2.783590      1.119584
  H       0.364375     -0.983187      2.275064
  H       0.067168      0.156274      0.961135
  H      -2.162027      0.611828      1.662214
  H      -1.289886      0.477163      3.184625
  H      -1.996782     -1.895493      3.422163
  H      -3.367940     -0.812418      3.368526
  H      -9.701643      0.550297     10.266693
  H      -8.806457     -0.265447     11.566758
  H     -10.581661     -0.320005     11.540654
  H     -10.530907     -1.693954      9.433529
  H      -9.642081     -2.507038     10.730681
  H      -7.477654     -1.627062      9.802738
  H      -8.372832     -0.815937      8.496208
  H      -8.312592     -4.823551      7.173385
  H      -6.393390     -5.804835      6.092354
  H      -5.614861     -4.213348      6.099189
  H      -8.113380     -6.398804      4.191473
  H      -8.958397     -5.152492      5.083731
  H      -9.870856     -5.536367      2.715368
  H      -8.374692     -4.832159      2.105682
  H      -9.629259     -2.868338      2.241433
  H     -10.661214     -3.469411      3.539986
  H      -9.133635     -2.855500      5.247044
  H      -8.881443     -1.564241      4.080622
  H      -6.695283     -2.373825      4.775434
  H      -6.944520     -2.847836      3.100678
  H      -2.533348      2.878130     10.418327
  H      -0.868899      2.593138      9.867470
  H      -1.580928      1.551870     11.118131
  H      -3.257731      0.675838      9.432122
  H      -2.557284      1.717101      8.187150
  H      -1.067600     -0.538657      9.653251
  H      -0.365853      0.508823      8.399535
  H      -2.665890     -2.170575      6.084903
  H      -0.089966     -3.665036      6.133489
  H      -1.029461     -3.456957      4.642745
  H      -3.153081     -4.474927      7.412323
  H      -2.849869     -6.209404      7.332379
  H      -1.174739     -4.065961      8.711459
  H      -1.831484     -5.567037      9.358954
  H       0.357589     -6.330033      9.077369
  H       0.744365     -5.062293      7.915083
  H      -0.889702     -7.571641      7.250319
  H       0.814155     -7.338367      6.853650
  H      -0.748298     -6.788428      4.928905
  H       0.349991     -5.500688      5.363871
  N      -4.231066     -2.840272      4.635539
  N      -4.335356     -1.831841      5.369407
  H      -5.114418     -1.901302      6.056791
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076162272757
  N      -3.129759     -3.524310      1.972345
  C      -2.921808     -4.468478      0.869896
  C      -2.637512     -5.853178      1.417113
  N      -3.626774     -6.220274      2.450992
  C      -4.961857     -6.497218      1.891665
  C      -6.020957     -6.297514      2.955602
  N      -5.847043     -4.995665      3.617860
  Mo     -3.958153     -4.295012      3.643661
  N      -2.731420     -5.341062      4.846494
  C      -3.186032     -6.743308      4.811943
  C      -3.136339     -7.272038      3.379835
  H      -4.212516     -6.846135      5.211657
  H      -2.559853     -7.389180      5.447633
  H      -3.733582     -8.190875      3.265136
  H      -2.097751     -7.510444      3.112632
  H      -6.994942     -6.373263      2.448935
  H      -5.985854     -7.134226      3.682756
  H      -5.135847     -5.778049      1.079097
  H      -5.013126     -7.517663      1.468582
  H      -2.043516     -4.201851      0.260579
  H      -3.780704     -4.483473      0.167889
  H      -1.658471     -5.833981      1.914746
  H      -2.604985     -6.603979      0.605071
  C      -2.498106      2.813525     -1.284945
  C      -3.541010      2.134159     -2.170977
  C      -4.942656      2.133946     -1.575877
  O      -4.973780      1.517371     -0.265881
  C      -4.986767      0.144985     -0.264676
  O      -5.122279     -0.549241     -1.266166
  N      -4.846035     -0.309702      1.008740
  C      -4.615642     -1.703789      1.329601
  C      -3.128374     -2.078900      1.589326
  C      -2.291945     -1.786359      0.325154
  C      -0.793362     -1.830272      0.626561
  C      -0.392849     -0.654275      1.547648
  C      -1.610441     -0.101681      2.305771
  C      -2.547900     -1.223287      2.756630
  C      -9.655366     -0.353713     10.931007
  C      -9.618553     -1.627776     10.087542
  C      -8.381722     -1.670245      9.212312
  O      -8.417130     -2.904154      8.452357
  C      -7.373098     -3.081616      7.591941
  O      -6.455487     -2.274070      7.459466
  N      -7.507963     -4.260349      6.932270
  C      -6.572437     -4.731946      5.928159
  C      -7.001930     -4.523244      4.448530
  C      -8.309489     -5.315985      4.203971
  C      -9.054890     -4.836043      2.956839
  C      -9.611834     -3.413767      3.181159
  C      -8.772532     -2.648187      4.219487
  C      -7.292031     -3.025973      4.130283
  C      -1.821912      2.114008     10.166377
  C      -2.338628      1.170638      9.081052
  C      -1.330813      0.081364      8.765935
  O      -1.900074     -0.758694      7.741356
  C      -1.103058     -1.795699      7.327521
  O       0.024738     -2.003195      7.772941
  N      -1.753536     -2.524712      6.387470
  C      -1.111905     -3.639644      5.732079
  C      -1.727773     -5.060500      5.905160
  C      -2.356154     -5.225240      7.303325
  C      -1.357444     -5.121129      8.468360
  C      -0.016258     -5.833324      8.176969
  C      -0.142908     -6.809098      7.006580
  C      -0.526239     -6.062825      5.724324
  H      -2.769964      3.860129     -1.077867
  H      -1.509806      2.810653     -1.765862
  H      -2.401993      2.296755     -0.319208
  H      -3.246849      1.094287     -2.381366
  H      -3.603052      2.644707     -3.146762
  H      -5.650687      1.613738     -2.235761
  H      -5.296261      3.159180     -1.395869
  H      -4.676760      0.386710      1.727952
  H      -5.009165     -2.301556      0.496026
  H      -5.181187     -1.955190      2.238577
  H      -2.573752     -2.450960     -0.501156
  H      -2.555733     -0.776188     -0.021793
  H      -0.212082     -1.806922     -0.307216
  H      -0.554248     -2.787671      1.118446
  H       0.370363     -0.987019      2.268464
  H       0.067462      0.152232      0.955610
  H      -2.156756      0.610642      1.666363
  H      -1.280790      0.470811      3.186130
  H      -1.992596     -1.900034      3.421448
  H      -3.361651     -0.814123      3.371645
  H      -9.665113      0.544898     10.296003
  H      -8.777260     -0.287159     11.590735
  H     -10.552812     -0.326529     11.563790
  H     -10.514189     -1.687368      9.448909
  H      -9.629602     -2.515948     10.739122
  H      -7.459896     -1.644474      9.813851
  H      -8.351637     -0.820139      8.513325
  H      -8.322037     -4.818818      7.164755
  H      -6.401324     -5.809088      6.088420
  H      -5.618570     -4.219645      6.097593
  H      -8.118229     -6.397318      4.187208
  H      -8.965605     -5.148282      5.073107
  H      -9.864745     -5.534211      2.697850
  H      -8.363878     -4.830591      2.098636
  H      -9.617901     -2.865713      2.226303
  H     -10.659268     -3.466503      3.517408
  H      -9.142096     -2.855916      5.235459
  H      -8.882679     -1.563303      4.071960
  H      -6.702778     -2.374425      4.783691
  H      -6.937588     -2.841723      3.105263
  H      -2.554624      2.902743     10.386097
  H      -0.885526      2.602948      9.857532
  H      -1.621243      1.572255     11.103239
  H      -3.283915      0.702886      9.399224
  H      -2.557391      1.732094      8.158943
  H      -1.107139     -0.528370      9.656379
  H      -0.379860      0.506175      8.406378
  H      -2.672636     -2.169366      6.079334
  H      -0.095221     -3.660823      6.142938
  H      -1.026656     -3.455437      4.646398
  H      -3.152573     -4.474911      7.417190
  H      -2.849386     -6.209376      7.334695
  H      -1.161006     -4.066509      8.701572
  H      -1.829930     -5.556664      9.362684
  H       0.346415     -6.352206      9.076840
  H       0.750509     -5.083373      7.921756
  H      -0.901756     -7.576127      7.241245
  H       0.803412     -7.350062      6.847426
  H      -0.747308     -6.779194      4.921479
  H       0.350933     -5.496936      5.371937
  N      -4.235200     -2.839144      4.633330
  N      -4.342767     -1.828555      5.363558
  H      -5.116910     -1.902812      6.056038
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076169237199
  N      -3.132678     -3.524907      1.974404
  C      -2.925465     -4.469085      0.871821
  C      -2.639818     -5.853473      1.418857
  N      -3.628042     -6.221222      2.453490
  C      -4.963293     -6.499938      1.895415
  C      -6.021620     -6.299815      2.960028
  N      -5.849151     -4.996325      3.619508
  Mo     -3.959685     -4.295558      3.646168
  N      -2.731048     -5.339947      4.848641
  C      -3.184417     -6.742784      4.814143
  C      -3.135554     -7.272082      3.382302
  H      -4.210500     -6.846330      5.214594
  H      -2.557328     -7.388091      5.449551
  H      -3.731856     -8.191675      3.268723
  H      -2.097008     -7.509443      3.114082
  H      -6.995798     -6.378058      2.454172
  H      -5.984620     -7.135163      3.688670
  H      -5.138552     -5.781894      1.082148
  H      -5.014045     -7.520944      1.473686
  H      -2.048023     -4.202062      0.261502
  H      -3.785054     -4.484626      0.170642
  H      -1.660520     -5.833545      1.916007
  H      -2.607140     -6.604265      0.606806
  C      -2.494211      2.809032     -1.281501
  C      -3.539415      2.133016     -2.167463
  C      -4.940660      2.135787     -1.571402
  O      -4.972491      1.519154     -0.261409
  C      -4.987050      0.146714     -0.260463
  O      -5.123987     -0.547199     -1.261951
  N      -4.846503     -0.308388      1.012811
  C      -4.617138     -1.702675      1.333384
  C      -3.130221     -2.079214      1.592111
  C      -2.293815     -1.786333      0.327849
  C      -0.795184     -1.831742      0.628352
  C      -0.393313     -0.657303      1.550838
  C      -1.610048     -0.104261      2.310014
  C      -2.548539     -1.225421      2.760079
  C      -9.654376     -0.347102     10.930462
  C      -9.618838     -1.621809     10.087914
  C      -8.382590     -1.665889      9.212050
  O      -8.420119     -2.899831      8.452079
  C      -7.375850     -3.079407      7.592229
  O      -6.456423     -2.273792      7.460475
  N      -7.513136     -4.257508      6.931945
  C      -6.577045     -4.731485      5.929365
  C      -7.004554     -4.523157      4.449249
  C      -8.312280     -5.314930      4.203258
  C      -9.053488     -4.836386      2.952970
  C      -9.609543     -3.413027      3.173061
  C      -8.773855     -2.647266      4.213946
  C      -7.293127     -3.025655      4.130509
  C      -1.833221      2.117994     10.161437
  C      -2.347919      1.173412      9.076206
  C      -1.340421      0.082204      8.766508
  O      -1.907403     -0.759554      7.742170
  C      -1.107878     -1.795021      7.329443
  O       0.019457     -2.000722      7.776916
  N      -1.755237     -2.525002      6.387889
  C      -1.110265     -3.638559      5.733332
  C      -1.723765     -5.060348      5.903936
  C      -2.345065     -5.229478      7.304760
  C      -1.340016     -5.126376      8.464175
  C      -0.002358     -5.843631      8.167153
  C      -0.134632     -6.813047      6.992174
  C      -0.521612     -6.060222      5.714965
  H      -2.763561      3.855991     -1.072948
  H      -1.506328      2.804538     -1.763248
  H      -2.398551      2.290922     -0.316441
  H      -3.247882      1.092638     -2.379008
  H      -3.600838      2.644636     -3.142707
  H      -5.650334      1.617317     -2.230882
  H      -5.291820      3.161797     -1.391003
  H      -4.675071      0.387604      1.731945
  H      -5.011883     -2.300129      0.500156
  H      -5.182317     -1.953314      2.242820
  H      -2.576612     -2.449890     -0.498969
  H      -2.556720     -0.775627     -0.018231
  H      -0.214870     -1.806901     -0.306031
  H      -0.555656     -2.790026      1.118206
  H       0.369762     -0.991540      2.271060
  H       0.067628      0.149431      0.959577
  H      -2.155964      0.609273      1.671544
  H      -1.279362      0.467072      3.190748
  H      -1.993635     -1.903672      3.423776
  H      -3.361568     -0.816129      3.375971
  H      -9.662718      0.551063     10.294793
  H      -8.776555     -0.281055     11.590621
  H     -10.552083     -0.318329     11.562813
  H     -10.514828     -1.681197      9.449760
  H      -9.630331     -2.509487     10.740167
  H      -7.460236     -1.641437      9.812829
  H      -8.351773     -0.815808      8.513059
  H      -8.329158     -4.813749      7.162951
  H      -6.407299     -5.808663      6.090917
  H      -5.622928     -4.219931      6.099466
  H      -8.122184     -6.396504      4.189315
  H      -8.970554     -5.144838      5.070343
  H      -9.863114     -5.534121      2.692171
  H      -8.359420     -4.832844      2.097234
  H      -9.610594     -2.866189      2.217490
  H     -10.658571     -3.463867      3.504641
  H      -9.146896     -2.854569      5.228763
  H      -8.883113     -1.562417      4.065616
  H      -6.706395     -2.374357      4.786466
  H      -6.934568     -2.841181      3.107000
  H      -2.566038      2.907298     10.378671
  H      -0.896010      2.606042      9.853634
  H      -1.634567      1.577360     11.099378
  H      -3.294898      0.707387      9.391887
  H      -2.562655      1.733695      8.152430
  H      -1.120387     -0.525477      9.659275
  H      -0.387810      0.504924      8.408920
  H      -2.674963     -2.171824      6.079451
  H      -0.094623     -3.658614      6.147042
  H      -1.022517     -3.453466      4.647941
  H      -3.141731     -4.480243      7.424283
  H      -2.837213     -6.214135      7.336662
  H      -1.138848     -4.071827      8.693628
  H      -1.809142     -5.558308      9.361978
  H       0.358911     -6.369249      9.063729
  H       0.768071     -5.096319      7.915299
  H      -0.893415     -7.580347      7.225828
  H       0.810602     -7.354241      6.827286
  H      -0.744625     -6.772498      4.908998
  H       0.354172     -5.491863      5.362931
  N      -4.237794     -2.839175      4.634861
  N      -4.345944     -1.827836      5.363914
  H      -5.119187     -1.902789      6.057242
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076179500712
  N      -3.135454     -3.524951      1.974978
  C      -2.928970     -4.469440      0.872642
  C      -2.642171     -5.853287      1.419990
  N      -3.629181     -6.220988      2.455626
  C      -4.964953     -6.500918      1.899453
  C      -6.021912     -6.300410      2.965394
  N      -5.850245     -4.995575      3.622486
  Mo     -3.960502     -4.294267      3.648335
  N      -2.731080     -5.337146      4.851482
  C      -3.182358     -6.741068      4.816153
  C      -3.134897     -7.270732      3.384541
  H      -4.207369     -6.846263      5.218659
  H      -2.552687     -7.385539      5.449924
  H      -3.730306     -8.191063      3.272226
  H      -2.096457     -7.507322      3.115296
  H      -6.996697     -6.380879      2.461124
  H      -5.982510     -7.134487      3.695387
  H      -5.141825     -5.783887      1.085665
  H      -5.015796     -7.522422      1.478967
  H      -2.052171     -4.202204      0.261570
  H      -3.789091     -4.485604      0.172099
  H      -1.662507     -5.832664      1.916471
  H      -2.609487     -6.604404      0.608202
  C      -2.488461      2.806493     -1.283750
  C      -3.535958      2.131524     -2.167889
  C      -4.936404      2.137350     -1.570098
  O      -4.967957      1.521558     -0.259619
  C      -4.985381      0.149131     -0.257974
  O      -5.123798     -0.545110     -1.259046
  N      -4.844990     -0.305718      1.015387
  C      -4.617116     -1.700200      1.336145
  C      -3.130682     -2.079062      1.592777
  C      -2.295135     -1.787615      0.327471
  C      -0.796227     -1.835361      0.625671
  C      -0.391387     -0.661794      1.547857
  C      -1.606153     -0.106931      2.308819
  C      -2.545757     -1.226716      2.760122
  C      -9.643904     -0.337155     10.934025
  C      -9.611208     -1.612801     10.092751
  C      -8.375770     -1.660050      9.216073
  O      -8.417659     -2.893407      8.455124
  C      -7.374434     -3.075216      7.594437
  O      -6.452847     -2.272084      7.462875
  N      -7.515079     -4.252663      6.933649
  C      -6.579068     -4.728970      5.931962
  C      -7.005976     -4.521837      4.451604
  C      -8.313275     -5.313836      4.205335
  C      -9.051696     -4.837711      2.952379
  C      -9.607304     -3.413354      3.167543
  C      -8.775257     -2.646466      4.210184
  C      -7.294161     -3.024464      4.131799
  C      -1.864469      2.122298     10.159089
  C      -2.373907      1.175135      9.073558
  C      -1.363986      0.083974      8.771234
  O      -1.925605     -0.761685      7.747323
  C      -1.120810     -1.794083      7.337393
  O       0.005270     -1.996308      7.789626
  N      -1.761558     -2.525863      6.392545
  C      -1.109666     -3.636825      5.740301
  C      -1.720098     -5.060022      5.903770
  C      -2.332750     -5.237960      7.307333
  C      -1.319676     -5.139254      8.459771
  C       0.011674     -5.866602      8.155961
  C      -0.127854     -6.822421      6.970726
  C      -0.516118     -6.055219      5.702645
  H      -2.756075      3.853940     -1.075394
  H      -1.501287      2.800414     -1.766913
  H      -2.392228      2.288778     -0.318523
  H      -3.246482      1.090456     -2.378847
  H      -3.597596      2.642362     -3.143516
  H      -5.648067      1.619983     -2.228286
  H      -5.285206      3.164190     -1.389783
  H      -4.671430      0.390126      1.734183
  H      -5.013925     -2.297372      0.503654
  H      -5.181669     -1.949582      2.246355
  H      -2.580252     -2.450604     -0.499006
  H      -2.556567     -0.776447     -0.018450
  H      -0.217955     -1.810045     -0.310007
  H      -0.556309     -2.794267      1.114019
  H       0.372365     -0.996877      2.266972
  H       0.069777      0.144265      0.955818
  H      -2.151995      0.607323      1.670967
  H      -1.273294      0.464325      3.188786
  H      -1.990900     -1.906481      3.422429
  H      -3.357032     -0.816221      3.377450
  H      -9.650216      0.560385     10.297449
  H      -8.766025     -0.272302     11.594231
  H     -10.541552     -0.305799     11.566339
  H     -10.507654     -1.671253      9.455143
  H      -9.624120     -2.499694     10.746044
  H      -7.452732     -1.639425      9.815969
  H      -8.342537     -0.809406      8.517897
  H      -8.332721     -4.806738      7.164133
  H      -6.409957     -5.806010      6.095079
  H      -5.624874     -4.217393      6.101555
  H      -8.123308     -6.395495      4.194229
  H      -8.972958     -5.141809      5.071019
  H      -9.860948     -5.535539      2.690761
  H      -8.355287     -4.836196      2.098538
  H      -9.603556     -2.868418      2.210883
  H     -10.657869     -3.462332      3.494545
  H      -9.151124     -2.853404      5.224108
  H      -8.884589     -1.561758      4.061048
  H      -6.709980     -2.372739      4.789526
  H      -6.932329     -2.840181      3.109390
  H      -2.599083      2.910919     10.372604
  H      -0.927025      2.610934      9.852888
  H      -1.667764      1.583627     11.098556
  H      -3.322076      0.708852      9.385268
  H      -2.584416      1.733785      8.147814
  H      -1.147241     -0.520222      9.667181
  H      -0.410274      0.506460      8.416349
  H      -2.680264     -2.174316      6.079790
  H      -0.097009     -3.655988      6.161592
  H      -1.014378     -3.449242      4.655860
  H      -3.128865     -4.489628      7.436084
  H      -2.824556     -6.222785      7.337981
  H      -1.110130     -4.085345      8.684680
  H      -1.785966     -5.565416      9.361769
  H       0.366919     -6.406079      9.046730
  H       0.790103     -5.124491      7.913475
  H      -0.888916     -7.589240      7.198039
  H       0.815142     -7.365086      6.797910
  H      -0.739920     -6.758470      4.888996
  H       0.358434     -5.481702      5.355863
  N      -4.239936     -2.836576      4.634799
  N      -4.349786     -1.823203      5.360619
  H      -5.120167     -1.899379      6.057000
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076186382853
  N      -3.137645     -3.525300      1.972314
  C      -2.932071     -4.470038      0.870141
  C      -2.644262     -5.853495      1.417864
  N      -3.629614     -6.220841      2.455050
  C      -4.966253     -6.500999      1.901228
  C      -6.021430     -6.300787      2.969039
  N      -5.849011     -4.995923      3.625912
  Mo     -3.959928     -4.293324      3.647802
  N      -2.729557     -5.335249      4.850808
  C      -3.179289     -6.739919      4.815390
  C      -3.133952     -7.269801      3.383853
  H      -4.203028     -6.846338      5.220662
  H      -2.546750     -7.383624      5.447141
  H      -3.729136     -8.190426      3.272750
  H      -2.095809     -7.506422      3.113438
  H      -6.997174     -6.381775      2.466850
  H      -5.980073     -7.134739      3.699092
  H      -5.144833     -5.784111      1.087689
  H      -5.017671     -7.522561      1.480898
  H      -2.055928     -4.202778      0.258166
  H      -3.792943     -4.486658      0.170534
  H      -1.663852     -5.832334      1.912884
  H      -2.612342     -6.605064      0.606418
  C      -2.484816      2.808143     -1.286319
  C      -3.532429      2.132250     -2.169613
  C      -4.932733      2.138595     -1.571630
  O      -4.964199      1.522912     -0.261054
  C      -4.983748      0.150590     -0.259236
  O      -5.122523     -0.543592     -1.260347
  N      -4.844667     -0.304446      1.014237
  C      -4.617463     -1.699239      1.334527
  C      -3.131240     -2.079379      1.590260
  C      -2.296028     -1.788772      0.324611
  C      -0.796834     -1.837330      0.621552
  C      -0.390514     -0.665034      1.544759
  C      -1.604652     -0.108723      2.305546
  C      -2.544873     -1.227716      2.757438
  C      -9.647302     -0.323325     10.924602
  C      -9.610547     -1.603083     10.089723
  C      -8.375830     -1.649897      9.212048
  O      -8.415007     -2.885941      8.455250
  C      -7.372640     -3.067248      7.593521
  O      -6.454304     -2.261251      7.457261
  N      -7.509969     -4.247968      6.937782
  C      -6.574472     -4.724302      5.935542
  C      -7.004264     -4.521382      4.455330
  C      -8.311077     -5.315631      4.213712
  C      -9.054522     -4.842437      2.962659
  C      -9.610310     -3.417903      3.176430
  C      -8.775782     -2.648300      4.215007
  C      -7.294709     -3.025219      4.132149
  C      -1.882250      2.113774     10.171159
  C      -2.389144      1.165960      9.084939
  C      -1.373982      0.080863      8.778396
  O      -1.933414     -0.766192      7.754496
  C      -1.125293     -1.795260      7.342841
  O       0.000882     -1.995537      7.795778
  N      -1.763419     -2.526759      6.395934
  C      -1.108383     -3.635486      5.743093
  C      -1.717171     -5.059533      5.901945
  C      -2.326277     -5.242815      7.306364
  C      -1.310104     -5.146650      8.456268
  C       0.019718     -5.875563      8.148744
  C      -0.121338     -6.824841      6.958318
  C      -0.511680     -6.051707      5.694508
  H      -2.752807      3.855613     -1.078553
  H      -1.497861      2.802201     -1.769930
  H      -2.387864      2.291101     -0.320795
  H      -3.242968      1.090977     -2.379568
  H      -3.594206      2.642057     -3.145775
  H      -5.644772      1.621401     -2.229539
  H      -5.281105      3.165587     -1.391312
  H      -4.670567      0.391156      1.733147
  H      -5.014965     -2.295783      0.501882
  H      -5.181966     -1.948713      2.244694
  H      -2.582032     -2.451715     -0.501620
  H      -2.556879     -0.777505     -0.021439
  H      -0.219640     -1.810853     -0.314747
  H      -0.556742     -2.796954      1.108344
  H       0.372188     -1.001845      2.264194
  H       0.072520      0.140527      0.953513
  H      -2.149999      0.605475      1.667177
  H      -1.271311      0.463124      3.184941
  H      -1.990143     -1.908182      3.419276
  H      -3.355473     -0.816622      3.375243
  H      -9.658406      0.570951     10.283527
  H      -8.768618     -0.251474     11.583019
  H     -10.544026     -0.292630     11.558252
  H     -10.507319     -1.668266      9.453220
  H      -9.619491     -2.486625     10.747595
  H      -7.452261     -1.625132      9.810995
  H      -8.345396     -0.801362      8.511219
  H      -8.325007     -4.804258      7.172071
  H      -6.403072     -5.800640      6.100665
  H      -5.621035     -4.210433      6.102397
  H      -8.119446     -6.397025      4.203299
  H      -8.968049     -5.143560      5.081446
  H      -9.864326     -5.541339      2.705674
  H      -8.361538     -4.842368      2.106034
  H      -9.609119     -2.875107      2.218533
  H     -10.660029     -3.466537      3.506145
  H      -9.148368     -2.853881      5.230441
  H      -8.886803     -1.563948      4.064529
  H      -6.708215     -2.371249      4.785524
  H      -6.937281     -2.844092      3.107593
  H      -2.620565      2.898028     10.387967
  H      -0.948298      2.607972      9.863210
  H      -1.680098      1.574535     11.109125
  H      -3.334086      0.693824      9.397654
  H      -2.604848      1.725527      8.160947
  H      -1.151757     -0.523488      9.672874
  H      -0.423447      0.509210      8.421935
  H      -2.681044     -2.174510      6.080702
  H      -0.097024     -3.654760      6.167516
  H      -1.009668     -3.445367      4.659348
  H      -3.122064     -4.494931      7.439689
  H      -2.817906     -6.227711      7.335752
  H      -1.099162     -4.093099      8.681678
  H      -1.774677     -5.572908      9.359102
  H       0.373301     -6.421238      9.036366
  H       0.800132     -5.134028      7.910880
  H      -0.882622     -7.592483      7.182256
  H       0.821381     -7.366751      6.781777
  H      -0.736164     -6.751267      4.877843
  H       0.361306     -5.474955      5.349253
  N      -4.238991     -2.834547      4.632715
  N      -4.348105     -1.819945      5.356913
  H      -5.118197     -1.893953      6.053938
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076193862563
  N      -3.137624     -3.525848      1.969389
  C      -2.933660     -4.470795      0.867198
  C      -2.645490     -5.854129      1.415063
  N      -3.629105     -6.220466      2.454124
  C      -4.966831     -6.499759      1.902706
  C      -6.020190     -6.299840      2.972371
  N      -5.845513     -4.995887      3.630351
  Mo     -3.957338     -4.292423      3.647132
  N      -2.727319     -5.334361      4.850392
  C      -3.175045     -6.739867      4.814245
  C      -3.132551     -7.269171      3.382416
  H      -4.197210     -6.847963      5.222949
  H      -2.538967     -7.383004      5.443015
  H      -3.728111     -8.189681      3.272330
  H      -2.094955     -7.506455      3.110390
  H      -6.997025     -6.379569      2.472128
  H      -5.978101     -7.134480      3.701599
  H      -5.146556     -5.782269      1.089932
  H      -5.019448     -7.521045      1.481741
  H      -2.058191     -4.203957      0.254083
  H      -3.795510     -4.487353      0.168813
  H      -1.664057     -5.833081      1.908038
  H      -2.615379     -6.606209      0.603994
  C      -2.485517      2.812668     -1.291230
  C      -3.533768      2.134479     -2.171932
  C      -4.933059      2.139924     -1.571711
  O      -4.961759      1.523982     -0.261182
  C      -4.983307      0.151818     -0.259345
  O      -5.123860     -0.542136     -1.260418
  N      -4.843574     -0.303517      1.014009
  C      -4.616760     -1.698727      1.333441
  C      -3.130248     -2.080164      1.586596
  C      -2.297349     -1.791685      0.319166
  C      -0.797454     -1.841860      0.612887
  C      -0.387560     -0.670045      1.535224
  C      -1.599891     -0.110605      2.296454
  C      -2.540602     -1.227712      2.751680
  C      -9.653370     -0.307670     10.912671
  C      -9.611667     -1.591435     10.084168
  C      -8.376499     -1.637830      9.207041
  O      -8.411743     -2.876668      8.454687
  C      -7.369611     -3.057328      7.592712
  O      -6.454971     -2.247971      7.451803
  N      -7.502410     -4.241740      6.942628
  C      -6.567325     -4.717860      5.939899
  C      -7.000017     -4.519747      4.459638
  C      -8.306627     -5.316109      4.223070
  C      -9.056536     -4.845446      2.975096
  C      -9.611950     -3.420663      3.188433
  C      -8.773035     -2.648474      4.221615
  C      -7.292347     -3.024985      4.132051
  C      -1.903660      2.102792     10.186686
  C      -2.406889      1.153982      9.099573
  C      -1.385733      0.075846      8.788734
  O      -1.942260     -0.772473      7.764258
  C      -1.130819     -1.798386      7.351401
  O      -0.004676     -1.996678      7.805307
  N      -1.766110     -2.529489      6.402242
  C      -1.107396     -3.635056      5.747810
  C      -1.714121     -5.060403      5.901099
  C      -2.320750     -5.250113      7.305745
  C      -1.302429     -5.156149      8.453953
  C       0.026388     -5.885639      8.143455
  C      -0.114571     -6.828262      6.947572
  C      -0.506332     -6.049063      5.688027
  H      -2.754607      3.859992     -1.084129
  H      -1.499439      2.807589     -1.776650
  H      -2.385937      2.296788     -0.325345
  H      -3.243542      1.093255     -2.381027
  H      -3.597696      2.642901     -3.148703
  H      -5.645909      1.622333     -2.228424
  H      -5.281738      3.166681     -1.390642
  H      -4.668770      0.391866      1.732949
  H      -5.015870     -2.294550      0.501036
  H      -5.180172     -1.948431      2.244152
  H      -2.585753     -2.454994     -0.505937
  H      -2.557659     -0.780430     -0.027234
  H      -0.222259     -1.816224     -0.324624
  H      -0.557898     -2.801789      1.099377
  H       0.374544     -1.008527      2.254558
  H       0.077425      0.133966      0.943430
  H      -2.145163      0.602862      1.657242
  H      -1.264844      0.462850      3.174142
  H      -1.985482     -1.907929      3.413483
  H      -3.349687     -0.814769      3.370163
  H      -9.669188      0.583323     10.267160
  H      -8.774222     -0.228686     11.569657
  H     -10.549499     -0.277930     11.547199
  H     -10.507972     -1.663233      9.447714
  H      -9.617441     -2.471636     10.746524
  H      -7.453298     -1.608447      9.806362
  H      -8.348184     -0.791636      8.503332
  H      -8.314109     -4.801001      7.181368
  H      -6.393483     -5.793452      6.107115
  H      -5.614698     -4.201622      6.103938
  H      -8.113318     -6.397242      4.212407
  H      -8.960036     -5.144439      5.093503
  H      -9.867545     -5.545217      2.724294
  H      -8.368548     -4.847236      2.114451
  H      -9.614836     -2.879985      2.229326
  H     -10.660229     -3.468782      3.522683
  H      -9.141153     -2.851984      5.239086
  H      -8.885385     -1.564469      4.069467
  H      -6.702079     -2.368602      4.779515
  H      -6.940850     -2.848051      3.104623
  H      -2.646107      2.882460     10.405977
  H      -0.973118      2.602905      9.877999
  H      -1.696832      1.563259     11.123451
  H      -3.348224      0.675369      9.413327
  H      -2.628260      1.714160      8.177300
  H      -1.157702     -0.529061      9.681345
  H      -0.438692      0.510897      8.431043
  H      -2.681626     -2.175288      6.082974
  H      -0.097295     -3.654391      6.175202
  H      -1.005126     -3.441425      4.665030
  H      -3.116669     -4.503209      7.443462
  H      -2.811409     -6.235495      7.333094
  H      -1.090756     -4.102836      8.679829
  H      -1.765691     -5.582508      9.357402
  H       0.378253     -6.437201      9.028046
  H       0.808162     -5.143941      7.910452
  H      -0.875732     -7.597366      7.167341
  H       0.828303     -7.368796      6.767855
  H      -0.729920     -6.744359      4.867487
  H       0.365224     -5.468315      5.345982
  N      -4.235443     -2.832540      4.630519
  N      -4.343524     -1.816488      5.352928
  H      -5.113793     -1.887383      6.050203
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076198597061
  N      -3.138273     -3.526870      1.966289
  C      -2.936656     -4.472050      0.863851
  C      -2.647583     -5.855227      1.411749
  N      -3.629005     -6.220813      2.453172
  C      -4.967585     -6.500457      1.904174
  C      -6.019333     -6.300463      2.975308
  N      -5.843289     -4.996561      3.632998
  Mo     -3.955824     -4.292373      3.645741
  N      -2.725567     -5.333549      4.849287
  C      -3.170760     -6.739921      4.813061
  C      -3.130611     -7.268881      3.381026
  H      -4.191631     -6.849923      5.224526
  H      -2.531648     -7.382197      5.439589
  H      -3.725911     -8.189712      3.272087
  H      -2.093401     -7.505993      3.107316
  H      -6.996980     -6.379936      2.476681
  H      -5.976437     -7.135136      3.704438
  H      -5.148661     -5.782987      1.091670
  H      -5.020631     -7.521776      1.483288
  H      -2.062463     -4.205721      0.248736
  H      -3.800060     -4.488705      0.167397
  H      -1.664936     -5.833996      1.902262
  H      -2.619624     -6.607871      0.601134
  C      -2.482900      2.815393     -1.292005
  C      -3.532513      2.137617     -2.171326
  C      -4.931046      2.143432     -1.569335
  O      -4.958227      1.526511     -0.259269
  C      -4.981924      0.154459     -0.258306
  O      -5.124686     -0.538515     -1.259766
  N      -4.841816     -0.302009      1.014640
  C      -4.616462     -1.697849      1.332637
  C      -3.129924     -2.081258      1.583588
  C      -2.298961     -1.793473      0.314890
  C      -0.798510     -1.845841      0.606005
  C      -0.385153     -0.675540      1.528830
  C      -1.595714     -0.113780      2.291083
  C      -2.537602     -1.229234      2.747788
  C      -9.658289     -0.294905     10.902357
  C      -9.612231     -1.581872     10.079058
  C      -8.377710     -1.626659      9.200822
  O      -8.408590     -2.868473      8.453381
  C      -7.366673     -3.048424      7.591120
  O      -6.455620     -2.235820      7.445717
  N      -7.495182     -4.236184      6.946308
  C      -6.560763     -4.712222      5.942986
  C      -6.996857     -4.519258      4.462854
  C      -8.303269     -5.318067      4.232272
  C      -9.059873     -4.850819      2.987191
  C      -9.615717     -3.426086      3.199959
  C      -8.772513     -2.650591      4.227288
  C      -7.292035     -3.026052      4.130925
  C      -1.920996      2.093880     10.198962
  C      -2.420082      1.145302      9.109759
  C      -1.394999      0.071582      8.796918
  O      -1.948439     -0.776169      7.770204
  C      -1.134693     -1.799893      7.356524
  O      -0.008684     -1.996919      7.811354
  N      -1.768057     -2.530642      6.405807
  C      -1.106957     -3.633515      5.749300
  C      -1.711589     -5.060126      5.899363
  C      -2.316281     -5.254238      7.304215
  C      -1.296202     -5.161213      8.450943
  C       0.031774     -5.891205      8.138215
  C      -0.109431     -6.829800      6.939096
  C      -0.502307     -6.046590      5.682520
  H      -2.751392      3.862777     -1.084435
  H      -1.497492      2.810046     -1.778801
  H      -2.381997      2.299390     -0.326326
  H      -3.242970      1.096288     -2.380862
  H      -3.597553      2.646087     -3.148013
  H      -5.644929      1.626581     -2.225507
  H      -5.279007      3.170227     -1.387130
  H      -4.665784      0.392667      1.733953
  H      -5.017266     -2.292423      0.500156
  H      -5.179049     -1.947693      2.243737
  H      -2.589632     -2.456069     -0.510000
  H      -2.558612     -0.781762     -0.030625
  H      -0.224587     -1.820724     -0.332256
  H      -0.560189     -2.806482      1.091720
  H       0.376189     -1.016760      2.247693
  H       0.081898      0.127669      0.937614
  H      -2.140495      0.600281      1.652176
  H      -1.258904      0.459483      3.168231
  H      -1.982808     -1.909950      3.409375
  H      -3.345530     -0.814944      3.366888
  H      -9.679776      0.593327     10.253225
  H      -8.777997     -0.209146     11.556956
  H     -10.553128     -0.266834     11.538770
  H     -10.508911     -1.660002      9.443887
  H      -9.613518     -2.459373     10.745005
  H      -7.454184     -1.590994      9.799296
  H      -8.353665     -0.783126      8.493762
  H      -8.303707     -4.798185      7.189343
  H      -6.384271     -5.787015      6.112434
  H      -5.608949     -4.193580      6.103935
  H      -8.108263     -6.398892      4.222160
  H      -8.953151     -5.146203      5.105262
  H      -9.871709     -5.551999      2.742994
  H      -8.376972     -4.854464      2.122509
  H      -9.623623     -2.887635      2.239629
  H     -10.662304     -3.474407      3.539368
  H      -9.135708     -2.851711      5.246956
  H      -8.886632     -1.567071      4.072853
  H      -6.698470     -2.366886      4.772502
  H      -6.946545     -2.852921      3.100802
  H      -2.666345      2.870632     10.418858
  H      -0.991853      2.597907      9.892441
  H      -1.713426      1.553436     11.135041
  H      -3.359705      0.662727      9.422603
  H      -2.643543      1.706266      8.188483
  H      -1.165011     -0.534915      9.687924
  H      -0.449440      0.510860      8.440454
  H      -2.682093     -2.174899      6.083781
  H      -0.097122     -3.652443      6.177336
  H      -1.003767     -3.437250      4.667136
  H      -3.112618     -4.508364      7.444946
  H      -2.805573     -6.240301      7.330227
  H      -1.083536     -4.107947      8.676004
  H      -1.758295     -5.586731      9.355359
  H       0.383051     -6.446087      9.020911
  H       0.814128     -5.149362      7.907504
  H      -0.870066     -7.600142      7.156702
  H       0.833544     -7.369336      6.756999
  H      -0.724886     -6.738567      4.858898
  H       0.368525     -5.463170      5.343161
  N      -4.233349     -2.831310      4.627349
  N      -4.340202     -1.813745      5.348052
  H      -5.111112     -1.881299      6.045147
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076203314713
  N      -3.137954     -3.527825      1.965793
  C      -2.939222     -4.472859      0.862640
  C      -2.649036     -5.856104      1.409743
  N      -3.628056     -6.221357      2.453657
  C      -4.967513     -6.501633      1.907081
  C      -6.017603     -6.301744      2.979730
  N      -5.840161     -4.997918      3.637085
  Mo     -3.953221     -4.293289      3.646572
  N      -2.722225     -5.334103      4.849548
  C      -3.164562     -6.741432      4.812847
  C      -3.127253     -7.269260      3.380335
  H      -4.183973     -6.853925      5.227293
  H      -2.522189     -7.383064      5.436610
  H      -3.722188     -8.190463      3.272339
  H      -2.090541     -7.505802      3.104238
  H      -6.996018     -6.380679      2.482489
  H      -5.974164     -7.136562      3.708616
  H      -5.149989     -5.784057      1.094977
  H      -5.020737     -7.522923      1.486156
  H      -2.066665     -4.206835      0.245104
  H      -3.804436     -4.489406      0.168418
  H      -1.665101     -5.834996      1.897632
  H      -2.623580     -6.608954      0.599273
  C      -2.487468      2.817356     -1.294627
  C      -3.540783      2.140187     -2.169921
  C      -4.936992      2.146443     -1.562480
  O      -4.959275      1.528681     -0.252767
  C      -4.984621      0.156661     -0.252524
  O      -5.131860     -0.535459     -1.253913
  N      -4.840804     -0.300702      1.019683
  C      -4.616494     -1.697014      1.336339
  C      -3.129570     -2.082335      1.583053
  C      -2.302211     -1.795395      0.311861
  C      -0.800944     -1.850556      0.598464
  C      -0.382517     -0.681750      1.521040
  C      -1.590092     -0.117148      2.285815
  C      -2.532978     -1.230575      2.745391
  C      -9.669892     -0.278541     10.887648
  C      -9.619925     -1.568025     10.068523
  C      -8.384734     -1.612239      9.191093
  O      -8.411121     -2.857006      8.448597
  C      -7.367997     -3.037303      7.587802
  O      -6.460019     -2.221913      7.438739
  N      -7.491781     -4.228684      6.948863
  C      -6.556946     -4.705817      5.946507
  C      -6.993557     -4.518269      4.465590
  C      -8.300024     -5.318436      4.238679
  C      -9.059829     -4.854929      2.994215
  C      -9.615272     -3.429536      3.203865
  C      -8.769556     -2.650515      4.226589
  C      -7.289442     -3.026605      4.127568
  C      -1.930162      2.084387     10.213212
  C      -2.427132      1.136411      9.122574
  C      -1.399949      0.065412      8.807534
  O      -1.951677     -0.780957      7.778636
  C      -1.136648     -1.803221      7.363824
  O      -0.010596     -1.999532      7.818831
  N      -1.768932     -2.533519      6.412041
  C      -1.105501     -3.632738      5.751772
  C      -1.706788     -5.061164      5.898513
  C      -2.308514     -5.260796      7.303902
  C      -1.286140     -5.168879      8.448617
  C       0.041133     -5.898522      8.132256
  C      -0.100815     -6.832564      6.929653
  C      -0.495685     -6.044640      5.676831
  H      -2.754484      3.864921     -1.086096
  H      -1.503894      2.811317     -1.785122
  H      -2.383183      2.301324     -0.329322
  H      -3.252585      1.098737     -2.380738
  H      -3.609409      2.648800     -3.146293
  H      -5.653584      1.630291     -2.216243
  H      -5.283756      3.173291     -1.378326
  H      -4.662132      0.393450      1.738843
  H      -5.020394     -2.290667      0.504720
  H      -5.176775     -1.946412      2.248940
  H      -2.596404     -2.457167     -0.512443
  H      -2.561411     -0.783192     -0.032467
  H      -0.229554     -1.826306     -0.341349
  H      -0.563379     -2.811894      1.083199
  H       0.378904     -1.025860      2.238479
  H       0.086034      0.120456      0.929682
  H      -2.135032      0.597684      1.647958
  H      -1.250074      0.455765      3.161973
  H      -1.977879     -1.911736      3.406230
  H      -3.338829     -0.814646      3.366078
  H      -9.694694      0.607485     10.235629
  H      -8.789480     -0.187803     11.541409
  H     -10.564474     -0.251369     11.524456
  H     -10.516099     -1.650645      9.433219
  H      -9.619002     -2.443415     10.737250
  H      -7.461797     -1.570872      9.790103
  H      -8.363216     -0.771516      8.480601
  H      -8.297802     -4.792782      7.195346
  H      -6.378986     -5.779868      6.118940
  H      -5.605785     -4.185574      6.105712
  H      -8.104349     -6.399155      4.230489
  H      -8.948392     -5.144922      5.112409
  H      -9.872595     -5.556919      2.755363
  H      -8.380014     -4.861976      2.127133
  H      -9.625623     -2.894076      2.241899
  H     -10.660956     -3.476915      3.546126
  H      -9.130564     -2.847696      5.247746
  H      -8.883849     -1.567567      4.068242
  H      -6.693507     -2.364703      4.764116
  H      -6.947167     -2.858448      3.095517
  H      -2.677025      2.859545     10.433680
  H      -1.001659      2.590654      9.908446
  H      -1.722488      1.542997     11.148733
  H      -3.365629      0.651534      9.435264
  H      -2.652206      1.698061      8.202119
  H      -1.168750     -0.542997      9.696904
  H      -0.455247      0.507348      8.452072
  H      -2.681810     -2.176389      6.088049
  H      -0.095182     -3.650624      6.178819
  H      -1.003353     -3.433055      4.670189
  H      -3.105865     -4.516765      7.448403
  H      -2.795544     -6.248002      7.328070
  H      -1.072664     -4.115712      8.673356
  H      -1.746361     -5.594377      9.353962
  H       0.392804     -6.456882      9.012593
  H       0.823583     -5.156102      7.903658
  H      -0.860134     -7.604755      7.145416
  H       0.842441     -7.370512      6.744263
  H      -0.716878     -6.732593      4.849466
  H       0.374233     -5.458024      5.340489
  N      -4.230220     -2.831549      4.627134
  N      -4.335438     -1.812810      5.346825
  H      -5.108797     -1.876125      6.041823
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076207268540
  N      -3.138249     -3.528938      1.964751
  C      -2.941982     -4.474056      0.861138
  C      -2.650643     -5.857179      1.407809
  N      -3.627618     -6.222168      2.453906
  C      -4.967665     -6.503900      1.909345
  C      -6.016410     -6.303839      2.983174
  N      -5.838478     -4.999445      3.639290
  Mo     -3.951897     -4.294267      3.646499
  N      -2.720164     -5.334288      4.849328
  C      -3.159760     -6.742501      4.812561
  C      -3.124324     -7.269649      3.379775
  H      -4.178079     -6.857374      5.229090
  H      -2.514852     -7.383340      5.434459
  H      -3.718412     -8.191505      3.272570
  H      -2.087844     -7.505031      3.101865
  H      -6.995329     -6.383143      2.487009
  H      -5.972164     -7.138219      3.712470
  H      -5.151660     -5.786865      1.097116
  H      -5.020462     -7.525461      1.489101
  H      -2.070918     -4.208268      0.241453
  H      -3.808702     -4.490762      0.168765
  H      -1.665720     -5.835929      1.893693
  H      -2.627108     -6.610347      0.597619
  C      -2.489054      2.819209     -1.294279
  C      -3.545125      2.143483     -2.167359
  C      -4.939804      2.150216     -1.556303
  O      -4.959155      1.531423     -0.247075
  C      -4.985563      0.159362     -0.247955
  O      -5.135817     -0.531748     -1.249575
  N      -4.838984     -0.299171      1.023473
  C      -4.616192     -1.695922      1.338874
  C      -3.129296     -2.083372      1.582395
  C      -2.304333     -1.796604      0.309498
  C      -0.802597     -1.854638      0.592792
  C      -0.380066     -0.687489      1.515592
  C      -1.585041     -0.121033      2.283079
  C      -2.529421     -1.232757      2.743931
  C      -9.675642     -0.267703     10.878880
  C      -9.623368     -1.558692     10.062280
  C      -8.389228     -1.601418      9.183251
  O      -8.412171     -2.848708      8.445027
  C      -7.368818     -3.028859      7.584364
  O      -6.463787     -2.210904      7.431486
  N      -7.488927     -4.223181      6.950337
  C      -6.553971     -4.701096      5.948526
  C      -6.991640     -4.518247      4.467256
  C      -8.297958     -5.319954      4.244101
  C      -9.060675     -4.860027      3.000049
  C      -9.616491     -3.434422      3.207131
  C      -8.768857     -2.651893      4.225646
  C      -7.288878     -3.027997      4.124384
  C      -1.937144      2.078506     10.222670
  C      -2.431890      1.132579      9.129331
  C      -1.404874      0.061194      8.815092
  O      -1.954616     -0.782640      7.782967
  C      -1.139235     -1.804769      7.368444
  O      -0.013777     -2.001491      7.824752
  N      -1.770489     -2.534604      6.415617
  C      -1.105310     -3.631054      5.752519
  C      -1.703631     -5.060869      5.897472
  C      -2.303378     -5.263920      7.303239
  C      -1.279567     -5.172922      8.446614
  C       0.046845     -5.903320      8.128053
  C      -0.096036     -6.834058      6.923004
  C      -0.491299     -6.042179      5.672931
  H      -2.754488      3.866941     -1.084600
  H      -1.506649      2.812378     -1.787101
  H      -2.382992      2.302617     -0.329464
  H      -3.258272      1.101967     -2.379723
  H      -3.615895      2.652909     -3.143145
  H      -5.658276      1.634967     -2.208714
  H      -5.285491      3.177132     -1.370523
  H      -4.658274      0.394285      1.742805
  H      -5.022676     -2.288609      0.507830
  H      -5.174882     -1.944724      2.252598
  H      -2.601562     -2.457082     -0.514757
  H      -2.562734     -0.783683     -0.033349
  H      -0.233040     -1.830859     -0.348156
  H      -0.565769     -2.816728      1.076378
  H       0.381830     -1.034040      2.231352
  H       0.089187      0.114342      0.924293
  H      -2.129924      0.595306      1.646864
  H      -1.242090      0.450519      3.159005
  H      -1.974847     -1.914984      3.404112
  H      -3.333685     -0.815485      3.365796
  H      -9.704324      0.616913     10.225106
  H      -8.794260     -0.173037     11.530772
  H     -10.569107     -0.241855     11.517310
  H     -10.520254     -1.644950      9.428475
  H      -9.619073     -2.432804     10.732676
  H      -7.465696     -1.554410      9.780927
  H      -8.371862     -0.763103      8.469790
  H      -8.292827     -4.788973      7.199884
  H      -6.374245     -5.774424      6.123478
  H      -5.603512     -4.179065      6.105860
  H      -8.101464     -6.400520      4.237921
  H      -8.945076     -5.144927      5.118466
  H      -9.873798     -5.563097      2.765536
  H      -8.383303     -4.869534      2.131089
  H      -9.629643     -2.901499      2.243808
  H     -10.661270     -3.481699      3.552156
  H      -9.127552     -2.845892      5.248196
  H      -8.883754     -1.569527      4.063869
  H      -6.691336     -2.363575      4.756804
  H      -6.949320     -2.863752      3.090809
  H      -2.683870      2.854164     10.441872
  H      -1.007059      2.584327      9.921995
  H      -1.733270      1.535485     11.158093
  H      -3.371568      0.648180      9.439231
  H      -2.654214      1.695477      8.208971
  H      -1.176629     -0.549376      9.703740
  H      -0.458787      0.502849      8.462991
  H      -2.682367     -2.176383      6.089698
  H      -0.094325     -3.647746      6.178127
  H      -1.005018     -3.429108      4.671215
  H      -3.101545     -4.521247      7.450062
  H      -2.788788     -6.251948      7.326047
  H      -1.064748     -4.119914      8.670840
  H      -1.738958     -5.597936      9.352585
  H       0.398217     -6.464261      9.006890
  H       0.829999     -5.161122      7.901174
  H      -0.854709     -7.607238      7.137354
  H       0.847202     -7.371351      6.735459
  H      -0.710830     -6.726696      4.842241
  H       0.378492     -5.453465      5.339759
  N      -4.228968     -2.831671      4.625722
  N      -4.333037     -1.811533      5.343961
  H      -5.108173     -1.871415      6.037450
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076211306854
  N      -3.138804     -3.529946      1.965092
  C      -2.945013     -4.474937      0.860891
  C      -2.652167     -5.857933      1.406775
  N      -3.627072     -6.223145      2.454936
  C      -4.967703     -6.506633      1.912461
  C      -6.014956     -6.306591      2.987697
  N      -5.836837     -5.001491      3.642334
  Mo     -3.950456     -4.295674      3.647753
  N      -2.717309     -5.335129      4.849579
  C      -3.154351     -6.744136      4.812770
  C      -3.121002     -7.270433      3.379661
  H      -4.171469     -6.861489      5.231564
  H      -2.506833     -7.384269      5.432663
  H      -3.714133     -8.192980      3.273132
  H      -2.084753     -7.504370      3.099740
  H      -6.994422     -6.386608      2.492735
  H      -5.969445     -7.140376      3.717545
  H      -5.153525     -5.790286      1.100051
  H      -5.019882     -7.528525      1.493059
  H      -2.075568     -4.208964      0.239047
  H      -3.813243     -4.491875      0.170371
  H      -1.666362     -5.836476      1.890862
  H      -2.630220     -6.611177      0.596655
  C      -2.493428      2.821256     -1.292961
  C      -3.552193      2.146670     -2.163688
  C      -4.945207      2.153485     -1.548763
  O      -4.961235      1.533799     -0.239940
  C      -4.987860      0.161639     -0.241882
  O      -5.140964     -0.528652     -1.243612
  N      -4.837873     -0.297865      1.028720
  C      -4.616302     -1.694934      1.343131
  C      -3.129440     -2.084237      1.583197
  C      -2.306959     -1.797765      0.308467
  C      -0.804779     -1.858295      0.588196
  C      -0.378363     -0.692465      1.510828
  C      -1.580595     -0.124564      2.281537
  C      -2.526121     -1.234807      2.743816
  C      -9.684695     -0.255863     10.868253
  C      -9.630464     -1.548165     10.053879
  C      -8.396805     -1.590201      9.174163
  O      -8.416553     -2.840034      8.440191
  C      -7.372523     -3.020435      7.580198
  O      -6.470250     -2.200143      7.423838
  N      -7.488869     -4.217810      6.951315
  C      -6.553048     -4.696865      5.950836
  C      -6.990295     -4.518421      4.468858
  C      -8.296370     -5.321192      4.247836
  C      -9.059729     -4.864706      3.002815
  C      -9.615883     -3.438774      3.206352
  C      -8.767761     -2.652828      4.221838
  C      -7.287859     -3.029466      4.120870
  C      -1.937680      2.073765     10.230937
  C      -2.431946      1.129934      9.135635
  C      -1.406022      0.057332      8.821840
  O      -1.955035     -0.784229      7.787435
  C      -1.139887     -1.806550      7.372818
  O      -0.014628     -2.003784      7.829396
  N      -1.771031     -2.536104      6.419706
  C      -1.104472     -3.629754      5.753334
  C      -1.699437     -5.061052      5.896678
  C      -2.296947     -5.267728      7.302935
  C      -1.271745     -5.178503      8.445038
  C       0.053991     -5.909146      8.123677
  C      -0.089988     -6.836093      6.915858
  C      -0.485925     -6.039882      5.668853
  H      -2.757493      3.869124     -1.082242
  H      -1.512226      2.813809     -1.788158
  H      -2.385497      2.304234     -0.328575
  H      -3.266395      1.105180     -2.377638
  H      -3.625397      2.656906     -3.138858
  H      -5.665561      1.638899     -2.199617
  H      -5.290058      3.180391     -1.361369
  H      -4.655278      0.394999      1.748154
  H      -5.025479     -2.286926      0.512908
  H      -5.173222     -1.942968      2.258151
  H      -2.607335     -2.457197     -0.515499
  H      -2.564712     -0.784257     -0.033166
  H      -0.237485     -1.834619     -0.354155
  H      -0.567823     -2.821016      1.070427
  H       0.384700     -1.040676      2.224540
  H       0.090670      0.109159      0.919065
  H      -2.125865      0.593218      1.647259
  H      -1.234463      0.445650      3.157097
  H      -1.971828     -1.918130      3.403084
  H      -3.328615     -0.816323      3.367168
  H      -9.715512      0.627556     10.212949
  H      -8.803124     -0.158313     11.519459
  H     -10.577824     -0.230579     11.507180
  H     -10.527642     -1.637164      9.420869
  H      -9.624111     -2.421168     10.725715
  H      -7.473010     -1.538280      9.771034
  H      -8.382444     -0.754297      8.457799
  H      -8.291188     -4.784828      7.203162
  H      -6.372051     -5.769498      6.128511
  H      -5.603307     -4.173279      6.107135
  H      -8.099448     -6.401684      4.244261
  H      -8.943522     -5.144191      5.121782
  H      -9.872883     -5.568613      2.770874
  H      -8.383025     -4.876676      2.133370
  H      -9.630286     -2.908479      2.241607
  H     -10.660316     -3.485722      3.552496
  H      -9.125728     -2.843564      5.245251
  H      -8.882670     -1.571041      4.056440
  H      -6.689599     -2.362754      4.750167
  H      -6.949232     -2.869279      3.086334
  H      -2.683488      2.850468     10.449552
  H      -1.006042      2.578316      9.932937
  H      -1.736782      1.529195     11.166113
  H      -3.372900      0.646683      9.443457
  H      -2.651718      1.694062      8.215407
  H      -1.180428     -0.554859      9.710056
  H      -0.458553      0.497910      8.472149
  H      -2.682374     -2.177249      6.092832
  H      -0.092545     -3.645082      6.176808
  H      -1.007040     -3.425461      4.672216
  H      -3.095869     -4.526407      7.452278
  H      -2.781060     -6.256438      7.324053
  H      -1.055982     -4.125914      8.670326
  H      -1.730286     -5.604560      9.350941
  H       0.405199     -6.473072      9.000711
  H       0.837846     -5.167019      7.899052
  H      -0.847998     -7.610289      7.128647
  H       0.853264     -7.372564      6.725870
  H      -0.704050     -6.720938      4.834891
  H       0.383600     -5.449086      5.338568
  N      -4.227726     -2.832544      4.626218
  N      -4.330470     -1.811262      5.343314
  H      -5.108475     -1.867269      6.034036
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076215780226
  N      -3.139685     -3.531308      1.964387
  C      -2.948162     -4.476370      0.859865
  C      -2.653681     -5.859046      1.405323
  N      -3.626547     -6.224402      2.455539
  C      -4.967770     -6.509837      1.915294
  C      -6.013428     -6.309729      2.992087
  N      -5.835217     -5.003802      3.645055
  Mo     -3.949050     -4.297064      3.648292
  N      -2.714589     -5.335881      4.849354
  C      -3.149135     -6.745622      4.812603
  C      -3.117673     -7.271352      3.379286
  H      -4.165067     -6.865369      5.233627
  H      -2.499050     -7.384956      5.430656
  H      -3.709678     -8.194681      3.273441
  H      -2.081555     -7.503643      3.097571
  H      -6.993511     -6.390777      2.498564
  H      -5.966263     -7.142744      3.722677
  H      -5.155660     -5.794456      1.102524
  H      -5.019296     -7.532196      1.497055
  H      -2.080256     -4.210119      0.236022
  H      -3.817781     -4.493776      0.171054
  H      -1.667078     -5.837150      1.887779
  H      -2.633029     -6.612540      0.595426
  C      -2.497603      2.825202     -1.289672
  C      -3.557955      2.151377     -2.159109
  C      -4.949800      2.157333     -1.541495
  O      -4.963380      1.536460     -0.233209
  C      -4.989525      0.164182     -0.236592
  O      -5.144400     -0.525118     -1.238726
  N      -4.836468     -0.296592      1.033090
  C      -4.616090     -1.694082      1.346246
  C      -3.129379     -2.085402      1.582942
  C      -2.309065     -1.799577      0.306533
  C      -0.806525     -1.862877      0.582857
  C      -0.376223     -0.698085      1.504850
  C      -1.575562     -0.128818      2.279126
  C      -2.522487     -1.237395      2.742714
  C      -9.690422     -0.243683     10.858413
  C      -9.634442     -1.537588     10.046736
  C      -8.402091     -1.578816      9.165219
  O      -8.418839     -2.831490      8.435977
  C      -7.374908     -3.011963      7.575691
  O      -6.475816     -2.189121      7.414879
  N      -7.487654     -4.212576      6.952353
  C      -6.551182     -4.692685      5.952905
  C      -6.988826     -4.518964      4.470487
  C      -8.294489     -5.323139      4.252274
  C      -9.059194     -4.870052      3.006737
  C      -9.616183     -3.444129      3.207433
  C      -8.767052     -2.654570      4.219248
  C      -7.287191     -3.031385      4.117582
  C      -1.941162      2.067941     10.239693
  C      -2.433971      1.127385      9.140946
  C      -1.409356      0.053017      8.828697
  O      -1.956710     -0.785695      7.791116
  C      -1.141745     -1.808382      7.376980
  O      -0.017273     -2.006826      7.834998
  N      -1.772112     -2.537079      6.422690
  C      -1.103937     -3.628234      5.753784
  C      -1.695740     -5.060805      5.895683
  C      -2.291642     -5.270229      7.302268
  C      -1.265594     -5.182802      8.443572
  C       0.059445     -5.914217      8.120360
  C      -0.085267     -6.837544      6.909848
  C      -0.481007     -6.037161      5.665510
  H      -2.761117      3.872991     -1.077864
  H      -1.517206      2.817880     -1.786451
  H      -2.388299      2.307577     -0.325760
  H      -3.272411      1.110155     -2.374704
  H      -3.633069      2.662684     -3.133560
  H      -5.671249      1.643200     -2.191494
  H      -5.294498      3.184011     -1.352557
  H      -4.652868      0.395469      1.753043
  H      -5.027804     -2.285207      0.516634
  H      -5.171489     -1.941622      2.262319
  H      -2.612821     -2.457949     -0.517056
  H      -2.565734     -0.785419     -0.034033
  H      -0.241474     -1.839517     -0.360889
  H      -0.569499     -2.826124      1.063952
  H       0.388575     -1.047305      2.216183
  H       0.091911      0.103325      0.912058
  H      -2.121211      0.590564      1.646951
  H      -1.226061      0.439954      3.154293
  H      -1.968857     -1.922059      3.401159
  H      -3.323149     -0.817369      3.367404
  H      -9.723768      0.638289     10.201275
  H      -8.808424     -0.142851     11.508537
  H     -10.582946     -0.218843     11.498212
  H     -10.532440     -1.629942      9.415360
  H      -9.625159     -2.409189     10.720368
  H      -7.477457     -1.521602      9.760322
  H      -8.391604     -0.745547      8.445725
  H      -8.288221     -4.780847      7.206920
  H      -6.368397     -5.764498      6.133454
  H      -5.602331     -4.167045      6.107609
  H      -8.096815     -6.403500      4.251123
  H      -8.941228     -5.144471      5.126206
  H      -9.872072     -5.575047      2.777129
  H      -8.383261     -4.883687      2.136713
  H      -9.632922     -2.916374      2.241332
  H     -10.659971     -3.491282      3.555534
  H      -9.123408     -2.842324      5.243785
  H      -8.882387     -1.573375      4.050551
  H      -6.688027     -2.362297      4.743440
  H      -6.950147     -2.875237      3.081887
  H      -2.685839      2.845980     10.457367
  H      -1.007301      2.570762      9.945752
  H      -1.744687      1.520985     11.174419
  H      -3.377059      0.645658      9.444593
  H      -2.649171      1.693678      8.220960
  H      -1.188133     -0.561031      9.716750
  H      -0.459730      0.492011      8.482936
  H      -2.682447     -2.177208      6.093952
  H      -0.091407     -3.642289      6.175862
  H      -1.008804     -3.421907      4.672857
  H      -3.091016     -4.529797      7.453411
  H      -2.775116     -6.259285      7.321997
  H      -1.048891     -4.130689      8.670221
  H      -1.723899     -5.609983      9.349078
  H       0.409639     -6.481162      8.995892
  H       0.844501     -5.172537      7.898515
  H      -0.843228     -7.612264      7.120696
  H       0.857905     -7.373567      6.718094
  H      -0.697467     -6.715024      4.828443
  H       0.388443     -5.444463      5.338402
  N      -4.226689     -2.833053      4.625543
  N      -4.328351     -1.810030      5.340485
  H      -5.108821     -1.861997      6.028746
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076221769131
  N      -3.141351     -3.533347      1.963514
  C      -2.952861     -4.478437      0.858547
  C      -2.655951     -5.860678      1.403370
  N      -3.625955     -6.226451      2.456292
  C      -4.968050     -6.514129      1.919266
  C      -6.011379     -6.314041      2.998362
  N      -5.832950     -5.007131      3.649238
  Mo     -3.946975     -4.299172      3.649368
  N      -2.710333     -5.337409      4.848747
  C      -3.142255     -6.747859      4.812256
  C      -3.113469     -7.272985      3.378713
  H      -4.156591     -6.870211      5.236415
  H      -2.488930     -7.386270      5.427909
  H      -3.704162     -8.197224      3.273824
  H      -2.077564     -7.503303      3.094650
  H      -6.992434     -6.396581      2.507113
  H      -5.961626     -7.146096      3.729854
  H      -5.158773     -5.799929      1.106134
  H      -5.019065     -7.537058      1.502453
  H      -2.087069     -4.211685      0.232025
  H      -3.824442     -4.496517      0.172191
  H      -1.668234     -5.838050      1.883519
  H      -2.636837     -6.614420      0.593683
  C      -2.502530      2.831156     -1.282977
  C      -3.564738      2.158471     -2.151085
  C      -4.955164      2.163249     -1.530306
  O      -4.965840      1.540445     -0.222907
  C      -4.991404      0.168060     -0.228524
  O      -5.148631     -0.519668     -1.231379
  N      -4.834681     -0.294711      1.039871
  C      -4.616063     -1.692964      1.350890
  C      -3.129575     -2.087106      1.582763
  C      -2.312559     -1.802234      0.303976
  C      -0.809409     -1.868781      0.575398
  C      -0.374028     -0.704996      1.496090
  C      -1.569441     -0.134273      2.275462
  C      -2.517524     -1.240968      2.741174
  C      -9.700473     -0.225922     10.842644
  C      -9.641060     -1.522788     10.035987
  C      -8.409896     -1.563311      9.152881
  O      -8.422067     -2.820094      8.430531
  C      -7.378312     -3.000513      7.569841
  O      -6.483848     -2.174004      7.402753
  N      -7.485786     -4.205650      6.954282
  C      -6.548306     -4.686942      5.956160
  C      -6.986742     -4.519879      4.473172
  C      -8.291714     -5.326115      4.258879
  C      -9.058165     -4.877736      3.012632
  C      -9.616693     -3.452005      3.209602
  C      -8.766215     -2.657456      4.216350
  C      -7.286352     -3.034200      4.113604
  C      -1.945453      2.060141     10.249940
  C      -2.436829      1.122678      9.147883
  C      -1.412335      0.048071      8.835757
  O      -1.958162     -0.788552      7.795769
  C      -1.142714     -1.810635      7.381068
  O      -0.018450     -2.009403      7.839460
  N      -1.772512     -2.538632      6.425858
  C      -1.102493     -3.626967      5.754052
  C      -1.690499     -5.061170      5.894152
  C      -2.284591     -5.274236      7.301043
  C      -1.257751     -5.189515      8.441699
  C       0.067030     -5.920539      8.115940
  C      -0.077949     -6.839381      6.902035
  C      -0.474168     -6.034354      5.660875
  H      -2.765462      3.878771     -1.069572
  H      -1.523106      2.824209     -1.781659
  H      -2.391550      2.312526     -0.319790
  H      -3.279451      1.117650     -2.368944
  H      -3.642130      2.671338     -3.124528
  H      -5.678026      1.650010     -2.179441
  H      -5.299563      3.189614     -1.339100
  H      -4.650040      0.396021      1.760830
  H      -5.031236     -2.282548      0.521869
  H      -5.169464     -1.940257      2.268200
  H      -2.620894     -2.459396     -0.518903
  H      -2.568005     -0.787301     -0.035278
  H      -0.247627     -1.845795     -0.370347
  H      -0.571994     -2.832586      1.055125
  H       0.393543     -1.054985      2.204035
  H       0.092318      0.096136      0.901474
  H      -2.116034      0.586940      1.646154
  H      -1.215456      0.432895      3.149862
  H      -1.964142     -1.927288      3.398088
  H      -3.315496     -0.819135      3.368094
  H      -9.736649      0.653418     10.182124
  H      -8.818615     -0.119880     11.492123
  H     -10.592864     -0.201196     11.482643
  H     -10.539668     -1.620714      9.406300
  H      -9.627963     -2.391727     10.712992
  H      -7.484523     -1.498881      9.746123
  H      -8.404075     -0.733887      8.428919
  H      -8.283834     -4.775773      7.212551
  H      -6.362772     -5.757541      6.140760
  H      -5.600854     -4.158173      6.108530
  H      -8.092887     -6.406269      4.261107
  H      -8.937787     -5.145228      5.132852
  H      -9.870337     -5.584365      2.785596
  H      -8.382874     -4.893041      2.142119
  H      -9.636795     -2.927776      2.241636
  H     -10.659553     -3.499620      3.560451
  H      -9.120378     -2.841250      5.242379
  H      -8.882377     -1.577064      4.043388
  H      -6.686069     -2.361876      4.734811
  H      -6.951577     -2.883481      3.076337
  H      -2.689879      2.838231     10.468216
  H      -1.010647      2.562745      9.958647
  H      -1.750981      1.510650     11.183593
  H      -3.381042      0.640929      9.447955
  H      -2.649189      1.691395      8.228724
  H      -1.193506     -0.567372      9.723465
  H      -0.461644      0.486883      8.492764
  H      -2.681992     -2.177952      6.095582
  H      -0.089332     -3.639499      6.174614
  H      -1.009989     -3.418195      4.673392
  H      -3.084291     -4.534667      7.454470
  H      -2.767724     -6.263494      7.318899
  H      -1.040949     -4.138134      8.671516
  H      -1.715595     -5.619668      9.346057
  H       0.416444     -6.491103      8.989458
  H       0.852914     -5.178688      7.897640
  H      -0.835740     -7.614923      7.110378
  H       0.865363     -7.374376      6.708123
  H      -0.689117     -6.708904      4.820655
  H       0.394745     -5.439212      5.336817
  N      -4.224806     -2.834091      4.625255
  N      -4.324895     -1.808705      5.337107
  H      -5.109395     -1.854583      6.021218
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076231789742
  N      -3.143355     -3.537129      1.959694
  C      -2.958802     -4.482650      0.854532
  C      -2.658601     -5.864101      1.399215
  N      -3.624528     -6.229887      2.456042
  C      -4.967950     -6.520268      1.923761
  C      -6.008042     -6.319923      3.006018
  N      -5.828937     -5.011827      3.654223
  Mo     -3.943379     -4.302007      3.648879
  N      -2.704490     -5.339234      4.847024
  C      -3.133361     -6.750493      4.810834
  C      -3.107389     -7.275331      3.377228
  H      -4.145900     -6.875552      5.238534
  H      -2.476352     -7.387692      5.423927
  H      -3.696108     -8.200946      3.273696
  H      -2.071603     -7.502932      3.090594
  H      -6.990572     -6.404385      2.518181
  H      -5.954745     -7.150773      3.738637
  H      -5.162453     -5.807708      1.110108
  H      -5.018735     -7.544003      1.508937
  H      -2.095792     -4.215508      0.224385
  H      -3.833075     -4.501890      0.171594
  H      -1.669235     -5.840217      1.875905
  H      -2.641670     -6.618594      0.590171
  C      -2.509420      2.842501     -1.272154
  C      -3.573928      2.171328     -2.138664
  C      -4.962322      2.173416     -1.513428
  O      -4.968699      1.546894     -0.207761
  C      -4.993564      0.174440     -0.217455
  O      -5.154195     -0.510292     -1.221857
  N      -4.831393     -0.292141      1.048727
  C      -4.615228     -1.691850      1.355407
  C      -3.128948     -2.090602      1.579506
  C      -2.317311     -1.808146      0.296850
  C      -0.813145     -1.879792      0.560777
  C      -0.369611     -0.716634      1.478066
  C      -1.558708     -0.143433      2.265464
  C      -2.508257     -1.247102      2.735288
  C      -9.705067     -0.198366     10.821725
  C      -9.641667     -1.500091     10.023270
  C      -8.412720     -1.540683      9.137198
  O      -8.419899     -2.803110      8.424539
  C      -7.377571     -2.984082      7.562129
  O      -6.489006     -2.153312      7.385562
  N      -7.479269     -4.195118      6.957134
  C      -6.541446     -4.678672      5.960167
  C      -6.982454     -4.521359      4.476773
  C      -8.286448     -5.330845      4.269263
  C      -9.057001     -4.888845      3.023230
  C      -9.618087     -3.463719      3.216260
  C      -8.764305     -2.662162      4.214642
  C      -7.284530     -3.038441      4.108244
  C      -1.964414      2.044860     10.267625
  C      -2.450434      1.112507      9.158791
  C      -1.424360      0.039015      8.847735
  O      -1.965373     -0.794367      7.802784
  C      -1.147890     -1.814762      7.387998
  O      -0.025141     -2.014425      7.849695
  N      -1.774226     -2.540318      6.428631
  C      -1.100736     -3.625443      5.754923
  C      -1.684587     -5.061477      5.892188
  C      -2.277738     -5.278325      7.298959
  C      -1.250856     -5.196005      8.439662
  C       0.074058     -5.926361      8.112439
  C      -0.069873     -6.840488      6.894809
  C      -0.465835     -6.030733      5.656642
  H      -2.772250      3.889513     -1.055646
  H      -1.531498      2.837180     -1.773780
  H      -2.395386      2.321807     -0.310441
  H      -3.288469      1.131371     -2.360340
  H      -3.654858      2.686906     -3.110388
  H      -5.687038      1.661675     -2.161681
  H      -5.306654      3.199065     -1.318253
  H      -4.645676      0.396099      1.771762
  H      -5.035721     -2.278445      0.526891
  H      -5.165518     -1.939637      2.274359
  H      -2.632712     -2.463892     -0.524518
  H      -2.570650     -0.792182     -0.040916
  H      -0.256108     -1.859020     -0.387848
  H      -0.576116     -2.843935      1.039956
  H       0.402685     -1.067115      2.180572
  H       0.093514      0.083580      0.879652
  H      -2.106862      0.580258      1.640363
  H      -1.197753      0.421759      3.138293
  H      -1.954833     -1.935805      3.389702
  H      -3.301765     -0.822253      3.365813
  H      -9.745041      0.676667     10.155711
  H      -8.823104     -0.084879     11.469794
  H     -10.597020     -0.172854     11.462313
  H     -10.541483     -1.606238      9.396624
  H      -9.622963     -2.364574     10.705827
  H      -7.485984     -1.467012      9.727265
  H      -8.413133     -0.716716      8.407037
  H      -8.273818     -4.767361      7.221377
  H      -6.352057     -5.747510      6.150655
  H      -5.595767     -4.145629      6.108130
  H      -8.085606     -6.410630      4.275582
  H      -8.930431     -5.147409      5.144249
  H      -9.868068     -5.598003      2.800218
  H      -8.383516     -4.905549      2.151323
  H      -9.644716     -2.944370      2.245806
  H     -10.658994     -3.512376      3.572756
  H      -9.114071     -2.840326      5.243178
  H      -8.882095     -1.582897      4.035989
  H      -6.682060     -2.361616      4.722310
  H      -6.954264     -2.895031      3.068453
  H      -2.709938      2.821748     10.486337
  H      -1.028489      2.548798      9.982299
  H      -1.773642      1.490991     11.199439
  H      -3.396310      0.629355      9.451256
  H      -2.657620      1.685625      8.241184
  H      -1.209797     -0.578933      9.734779
  H      -0.472087      0.478936      8.510661
  H      -2.681394     -2.177697      6.094181
  H      -0.087824     -3.636309      6.176069
  H      -1.008831     -3.413911      4.674817
  H      -3.077719     -4.539448      7.454133
  H      -2.760728     -6.267662      7.314929
  H      -1.034503     -4.145287      8.672844
  H      -1.708695     -5.629288      9.342568
  H       0.421934     -6.500710      8.984099
  H       0.860814     -5.184149      7.898496
  H      -0.827889     -7.616766      7.099650
  H       0.873781     -7.374297      6.699449
  H      -0.678332     -6.701938      4.813042
  H       0.402416     -5.432468      5.336659
  N      -4.221145     -2.834650      4.621727
  N      -4.320078     -1.804735      5.327161
  H      -5.108246     -1.842889      6.007375
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076248540883
  N      -3.146471     -3.544610      1.952756
  C      -2.968303     -4.490956      0.847304
  C      -2.663014     -5.871238      1.391927
  N      -3.622234     -6.236735      2.455006
  C      -4.967836     -6.530659      1.930435
  C      -6.002887     -6.329578      3.017454
  N      -5.822522     -5.019704      3.661516
  Mo     -3.937631     -4.307408      3.647254
  N      -2.695420     -5.342984      4.843674
  C      -3.120823     -6.755154      4.808317
  C      -3.098313     -7.280006      3.374825
  H      -4.131119     -6.883061      5.240509
  H      -2.459303     -7.390693      5.418406
  H      -3.683977     -8.207766      3.273448
  H      -2.062602     -7.503680      3.084861
  H      -6.987722     -6.416915      2.535007
  H      -5.944312     -7.158641      3.751724
  H      -5.167894     -5.820489      1.116061
  H      -5.018938     -7.555559      1.518502
  H      -2.109745     -4.223677      0.211294
  H      -3.847024     -4.511908      0.170119
  H      -1.670835     -5.845354      1.862612
  H      -2.649810     -6.626984      0.583960
  C      -2.517429      2.863839     -1.251015
  C      -3.587189      2.196197     -2.113803
  C      -4.971342      2.194183     -1.479407
  O      -4.969112      1.559852     -0.177498
  C      -4.994729      0.187462     -0.195441
  O      -5.163121     -0.490894     -1.202963
  N      -4.823619     -0.287063      1.066436
  C      -4.612838     -1.689745      1.363958
  C      -3.127125     -2.097546      1.573783
  C      -2.325903     -1.818759      0.284055
  C      -0.819807     -1.898722      0.534428
  C      -0.361957     -0.736602      1.445555
  C      -1.539863     -0.159674      2.247187
  C      -2.490572     -1.258942      2.724667
  C      -9.710533     -0.155218     10.788106
  C      -9.640042     -1.465165     10.003834
  C      -8.413781     -1.506530      9.114176
  O      -8.413379     -2.777314      8.416335
  C      -7.373619     -2.959348      7.551031
  O      -6.493826     -2.122609      7.359831
  N      -7.467073     -4.178867      6.961778
  C      -6.529424     -4.666161      5.966147
  C      -6.975236     -4.524395      4.482387
  C      -8.277742     -5.339120      4.286385
  C      -9.055258     -4.907580      3.041051
  C      -9.620637     -3.483504      3.227885
  C      -8.761390     -2.670789      4.212596
  C      -7.281768     -3.045975      4.099962
  C      -1.999623      2.023800     10.288626
  C      -2.476691      1.095891      9.172072
  C      -1.444784      0.028033      8.860690
  O      -1.978545     -0.803800      7.811016
  C      -1.156027     -1.819727      7.395318
  O      -0.034548     -2.017884      7.860663
  N      -1.776623     -2.543028      6.430517
  C      -1.097979     -3.624587      5.756046
  C      -1.676773     -5.063097      5.889480
  C      -2.270079     -5.285173      7.295456
  C      -1.244419     -5.205537      8.437525
  C       0.082366     -5.931910      8.109130
  C      -0.057898     -6.841081      6.887352
  C      -0.454359     -6.027199      5.652005
  H      -2.779393      3.909743     -1.028151
  H      -1.542763      2.861297     -1.758951
  H      -2.396995      2.338907     -0.292389
  H      -3.302361      1.157652     -2.342758
  H      -3.674991      2.716781     -3.082267
  H      -5.700402      1.686249     -2.125776
  H      -5.314459      3.218629     -1.275895
  H      -4.634780      0.396031      1.793482
  H      -5.043130     -2.269786      0.535788
  H      -5.157583     -1.939175      2.285589
  H      -2.653241     -2.472044     -0.534640
  H      -2.576315     -0.801100     -0.050849
  H      -0.271036     -1.882288     -0.419091
  H      -0.583867     -2.863297      1.013236
  H       0.418444     -1.088371      2.138407
  H       0.095570      0.062064      0.840741
  H      -2.091261      0.568018      1.629642
  H      -1.166968      0.402209      3.117134
  H      -1.935472     -1.951649      3.373415
  H      -3.275759     -0.829959      3.362698
  H      -9.756072      0.712314     10.112690
  H      -8.828857     -0.029452     11.434286
  H     -10.602232     -0.128018     11.428981
  H     -10.541087     -1.584935      9.381399
  H      -9.612913     -2.321823     10.695901
  H      -7.485571     -1.419233      9.700101
  H      -8.422755     -0.691045      8.374656
  H      -8.256105     -4.754180      7.235651
  H      -6.334075     -5.732167      6.165877
  H      -5.586370     -4.126688      6.106497
  H      -8.073619     -6.418246      4.299267
  H      -8.917915     -5.151497      5.163268
  H      -9.864491     -5.620884      2.824765
  H      -8.384933     -4.926363      2.166713
  H      -9.657990     -2.972165      2.253522
  H     -10.658183     -3.533718      3.593845
  H      -9.104180     -2.839664      5.245033
  H      -8.882073     -1.593406      4.024802
  H      -6.675917     -2.362131      4.702691
  H      -6.958940     -2.913614      3.056334
  H      -2.749671      2.795721     10.509347
  H      -1.065221      2.533787     10.009098
  H      -1.809136      1.465260     11.217682
  H      -3.422124      0.607058      9.456435
  H      -2.681398      1.673814      8.256928
  H      -1.231160     -0.591853      9.746646
  H      -0.493096      0.473161      8.528880
  H      -2.680964     -2.178717      6.090638
  H      -0.085965     -3.633067      6.179347
  H      -1.005038     -3.410152      4.676737
  H      -3.070679     -4.547313      7.452259
  H      -2.752651     -6.274709      7.308565
  H      -1.030964     -4.155573      8.676403
  H      -1.702286     -5.644605      9.337660
  H       0.429558     -6.509677      8.978783
  H       0.868299     -5.187381      7.900134
  H      -0.815357     -7.619148      7.087753
  H       0.887024     -7.372175      6.691037
  H      -0.663758     -6.695637      4.805375
  H       0.412359     -5.424651      5.336053
  N      -4.214382     -2.836342      4.615127
  N      -4.312423     -1.799176      5.309879
  H      -5.105761     -1.826223      5.984480
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076277040104
  N      -3.149482     -3.555537      1.943256
  C      -2.977336     -4.503267      0.838005
  C      -2.667174     -5.882230      1.383517
  N      -3.619615     -6.246664      2.452909
  C      -4.967391     -6.543756      1.936158
  C      -5.997891     -6.340972      3.027235
  N      -5.816346     -5.029074      3.666608
  Mo     -3.932157     -4.314753      3.643165
  N      -2.687249     -5.347808      4.839293
  C      -3.111156     -6.760385      4.805642
  C      -3.089699     -7.286641      3.372820
  H      -4.120563     -6.888804      5.239757
  H      -2.447698     -7.394420      5.415294
  H      -3.671996     -8.216784      3.273677
  H      -2.053649     -7.506511      3.081149
  H      -6.984863     -6.431346      2.549895
  H      -5.934623     -7.167970      3.763513
  H      -5.172405     -5.836309      1.120655
  H      -5.019381     -7.569966      1.527464
  H      -2.123054     -4.236450      0.196215
  H      -3.860466     -4.526168      0.166665
  H      -1.672054     -5.854086      1.847789
  H      -2.657801     -6.639664      0.577026
  C      -2.525945      2.895735     -1.220894
  C      -3.601500      2.231515     -2.079091
  C      -4.980197      2.222326     -1.433179
  O      -4.966435      1.576327     -0.137092
  C      -4.993944      0.204242     -0.167119
  O      -5.172116     -0.464622     -1.179391
  N      -4.812471     -0.282012      1.088698
  C      -4.608537     -1.688706      1.372716
  C      -3.123722     -2.108108      1.565588
  C      -2.334832     -1.834064      0.267636
  C      -0.826598     -1.923354      0.502861
  C      -0.352241     -0.761815      1.405819
  C      -1.516936     -0.180923      2.223917
  C      -2.467944     -1.275796      2.710529
  C      -9.705667     -0.113065     10.756320
  C      -9.629874     -1.431273      9.986496
  C      -8.405624     -1.475744      9.094218
  O      -8.400740     -2.753631      8.409452
  C      -7.364366     -2.938289      7.540842
  O      -6.490648     -2.098290      7.336569
  N      -7.453407     -4.164446      6.964688
  C      -6.517140     -4.656949      5.970125
  C      -6.967865     -4.529351      4.486311
  C      -8.269141     -5.348663      4.301244
  C      -9.052949     -4.926619      3.056713
  C      -9.622457     -3.503633      3.238135
  C      -8.757897     -2.680804      4.209973
  C      -7.278509     -3.055027      4.091759
  C      -2.042426      2.005448     10.301239
  C      -2.508619      1.079811      9.178114
  C      -1.468741      0.019695      8.866814
  O      -1.994382     -0.812831      7.813808
  C      -1.165533     -1.823519      7.398010
  O      -0.045646     -2.019155      7.868094
  N      -1.778723     -2.544798      6.426989
  C      -1.095459     -3.625590      5.755988
  C      -1.672206     -5.065256      5.887549
  C      -2.269058     -5.288200      7.291859
  C      -1.247208     -5.206873      8.437554
  C       0.083951     -5.926026      8.112075
  C      -0.049558     -6.837067      6.890959
  C      -0.446602     -6.026529      5.653451
  H      -2.788194      3.939673     -0.989285
  H      -1.555556      2.898450     -1.736965
  H      -2.396355      2.365048     -0.266641
  H      -3.316396      1.195204     -2.317601
  H      -3.698609      2.758568     -3.043181
  H      -5.714320      1.719408     -2.077729
  H      -5.322520      3.244605     -1.217728
  H      -4.619606      0.393696      1.821493
  H      -5.050260     -2.259124      0.543823
  H      -5.147115     -1.941863      2.296769
  H      -2.675152     -2.485079     -0.547617
  H      -2.582125     -0.814790     -0.064575
  H      -0.286642     -1.913691     -0.455735
  H      -0.593129     -2.887842      0.983071
  H       0.437403     -1.115113      2.087358
  H       0.098659      0.034852      0.793396
  H      -2.072225      0.551280      1.615329
  H      -1.130504      0.377068      3.090477
  H      -1.909525     -1.973283      3.351275
  H      -3.242809     -0.843034      3.358453
  H      -9.754599      0.746834     10.071446
  H      -8.824489      0.023266     11.401030
  H     -10.597513     -0.082463     11.396828
  H     -10.531736     -1.563113      9.367687
  H      -9.596305     -2.279860     10.688144
  H      -7.476369     -1.378353      9.676927
  H      -8.420199     -0.667840      8.346562
  H      -8.238316     -4.741037      7.247560
  H      -6.317595     -5.720463      6.178643
  H      -5.575755     -4.112879      6.102710
  H      -8.062082     -6.427161      4.320135
  H      -8.905522     -5.157051      5.180013
  H      -9.860313     -5.643726      2.846112
  H      -8.385305     -4.946735      2.180320
  H      -9.670134     -2.999832      2.260299
  H     -10.656594     -3.555190      3.613424
  H      -9.094705     -2.840482      5.245820
  H      -8.881130     -1.605226      4.013505
  H      -6.669824     -2.365191      4.684699
  H      -6.962109     -2.931801      3.045021
  H      -2.799003      2.770520     10.523506
  H      -1.111163      2.523945     10.026905
  H      -1.850352      1.443704     11.228015
  H      -3.452274      0.583504      9.455425
  H      -2.712893      1.661195      8.265082
  H      -1.253800     -0.600858      9.751998
  H      -0.519005      0.471816      8.538860
  H      -2.680431     -2.179678      6.081791
  H      -0.085503     -3.632399      6.184171
  H      -0.997682     -3.411187      4.677242
  H      -3.070718     -4.550944      7.446330
  H      -2.750877     -6.278051      7.304193
  H      -1.039877     -4.156626      8.680435
  H      -1.705748     -5.650926      9.334925
  H       0.432757     -6.501084      8.982824
  H       0.865957     -5.177241      7.903398
  H      -0.805574     -7.617012      7.089993
  H       0.897564     -7.365124      6.697440
  H      -0.653533     -6.697687      4.808413
  H       0.418401     -5.421663      5.337374
  N      -4.206961     -2.839220      4.604893
  N      -4.306302     -1.794394      5.287596
  H      -5.102310     -1.813475      5.959070
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076318773907
  N      -3.153718     -3.573806      1.932062
  C      -2.988627     -4.523801      0.827380
  C      -2.673420     -5.901309      1.374619
  N      -3.617818     -6.263469      2.451465
  C      -4.968109     -6.563774      1.944011
  C      -5.993957     -6.357201      3.038703
  N      -5.811332     -5.042099      3.670888
  Mo     -3.927677     -4.327128      3.637730
  N      -2.679454     -5.355674      4.834579
  C      -3.104458     -6.768132      4.804751
  C      -3.081950     -7.298078      3.373463
  H      -4.114451     -6.893913      5.238205
  H      -2.441890     -7.400539      5.417049
  H      -3.660424     -8.231073      3.277667
  H      -2.045261     -7.514445      3.081372
  H      -6.983011     -6.451521      2.566590
  H      -5.926368     -7.180977      3.778313
  H      -5.177920     -5.860085      1.126470
  H      -5.021926     -7.591756      1.539748
  H      -2.139284     -4.258590      0.178698
  H      -3.877023     -4.548938      0.163194
  H      -1.674604     -5.870721      1.830640
  H      -2.669192     -6.660994      0.570132
  C      -2.534681      2.950097     -1.171763
  C      -3.617392      2.287532     -2.022118
  C      -4.987625      2.265162     -1.358999
  O      -4.955136      1.600192     -0.072903
  C      -4.987883      0.228964     -0.122269
  O      -5.181284     -0.424327     -1.142022
  N      -4.793305     -0.276185      1.123993
  C      -4.600938     -1.688786      1.386629
  C      -3.118191     -2.125950      1.556565
  C      -2.346466     -1.857516      0.247622
  C      -0.835451     -1.958253      0.462532
  C      -0.339234     -0.798216      1.355278
  C      -1.486234     -0.212750      2.194749
  C      -2.435640     -1.303438      2.693435
  C      -9.700928     -0.068031     10.718512
  C      -9.618608     -1.395936      9.966131
  C      -8.394500     -1.445543      9.073742
  O      -8.386344     -2.729992      8.401602
  C      -7.353286     -2.918839      7.530408
  O      -6.483373     -2.077667      7.314436
  N      -7.440432     -4.150435      6.965677
  C      -6.506118     -4.650207      5.972984
  C      -6.961219     -4.537111      4.489060
  C      -8.261869     -5.360145      4.315245
  C      -9.050590     -4.948832      3.070455
  C      -9.623263     -3.526174      3.243913
  C      -8.754226     -2.693097      4.203422
  C      -7.275150     -3.066874      4.082143
  C      -2.091258      1.996572     10.294677
  C      -2.546038      1.065709      9.171174
  C      -1.493522      0.018769      8.858214
  O      -2.012152     -0.821643      7.808107
  C      -1.174067     -1.824519      7.391962
  O      -0.053935     -2.012325      7.864423
  N      -1.779277     -2.547574      6.417297
  C      -1.091772     -3.630562      5.754600
  C      -1.669370     -5.070191      5.886061
  C      -2.271145     -5.291272      7.288446
  C      -1.254209     -5.202146      8.438656
  C       0.085385     -5.906054      8.117256
  C      -0.038369     -6.827388      6.902994
  C      -0.440936     -6.030497      5.658185
  H      -2.799485      3.990687     -0.928299
  H      -1.570846      2.962262     -1.699873
  H      -2.390100      2.412326     -0.223631
  H      -3.330061      1.254887     -2.273583
  H      -3.729530      2.822629     -2.980155
  H      -5.728670      1.769310     -2.001050
  H      -5.329842      3.283277     -1.124448
  H      -4.593361      0.387841      1.865431
  H      -5.058280     -2.243286      0.555387
  H      -5.132042     -1.948593      2.312933
  H      -2.702680     -2.505909     -0.562958
  H      -2.590898     -0.836506     -0.081148
  H      -0.306912     -1.957726     -0.502369
  H      -0.605685     -2.922575      0.944984
  H       0.461072     -1.155575      2.022220
  H       0.104330     -0.004042      0.734332
  H      -2.047007      0.525272      1.598486
  H      -1.082444      0.339774      3.056938
  H      -1.870130     -2.007705      3.320347
  H      -3.195463     -0.868167      3.357133
  H      -9.752562      0.782569     10.022341
  H      -8.820908      0.080188     11.362178
  H     -10.593607     -0.032861     11.357593
  H     -10.519933     -1.541048      9.349538
  H      -9.579893     -2.234747     10.679154
  H      -7.465472     -1.339987      9.655409
  H      -8.411666     -0.645056      8.318258
  H      -8.222178     -4.726982      7.257337
  H      -6.304093     -5.711362      6.191001
  H      -5.565491     -4.103141      6.097547
  H      -8.052690     -6.438084      4.341729
  H      -8.894799     -5.162776      5.195210
  H      -9.856561     -5.669334      2.866129
  H      -8.385097     -4.972094      2.192474
  H      -9.679175     -3.031132      2.262076
  H     -10.654434     -3.577410      3.627236
  H      -9.087309     -2.841876      5.242056
  H      -8.879262     -1.619547      3.996795
  H      -6.664480     -2.371394      4.666509
  H      -6.963281     -2.951867      3.033132
  H      -2.858496      2.750353     10.519101
  H      -1.168263      2.529276     10.019536
  H      -1.889410      1.436815     11.220568
  H      -3.483177      0.557319      9.448863
  H      -2.758879      1.645405      8.259048
  H      -1.267973     -0.597927      9.743428
  H      -0.550618      0.482419      8.526517
  H      -2.680604     -2.185318      6.069497
  H      -0.085119     -3.636022      6.190557
  H      -0.984367     -3.419636      4.676200
  H      -3.075450     -4.555819      7.438126
  H      -2.749817     -6.282551      7.302315
  H      -1.058994     -4.150192      8.684141
  H      -1.711227     -5.652221      9.333782
  H       0.442670     -6.469907      8.991787
  H       0.856762     -5.148409      7.900999
  H      -0.789304     -7.611283      7.106266
  H       0.912823     -7.349777      6.714483
  H      -0.648304     -6.711896      4.821707
  H       0.420306     -5.425025      5.333210
  N      -4.198685     -2.845936      4.591451
  N      -4.300814     -1.793218      5.261097
  H      -5.099093     -1.805838      5.929895
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076354387101
  N      -3.156684     -3.588526      1.920287
  C      -2.999239     -4.540463      0.815955
  C      -2.678946     -5.916685      1.364274
  N      -3.614720     -6.276310      2.449211
  C      -4.967811     -6.580460      1.951581
  C      -5.988388     -6.370671      3.050566
  N      -5.804244     -5.052724      3.676388
  Mo     -3.921900     -4.336462      3.631762
  N      -2.670978     -5.360630      4.829999
  C      -3.094935     -6.773758      4.802199
  C      -3.071746     -7.305879      3.372138
  H      -4.104968     -6.899072      5.235616
  H      -2.431864     -7.404583      5.415499
  H      -3.645258     -8.242357      3.279174
  H      -2.034382     -7.517211      3.078785
  H      -6.979695     -6.468014      2.583881
  H      -5.916473     -7.191671      3.792863
  H      -5.183167     -5.880313      1.132438
  H      -5.022716     -7.610093      1.551532
  H      -2.155291     -4.276629      0.159921
  H      -3.893003     -4.567762      0.159099
  H      -1.676308     -5.884309      1.811661
  H      -2.680940     -6.678541      0.561810
  C      -2.545392      2.996751     -1.142281
  C      -3.635327      2.332098     -1.981617
  C      -4.996545      2.298579     -1.300774
  O      -4.944653      1.619400     -0.022788
  C      -4.982920      0.248951     -0.086574
  O      -5.191066     -0.392316     -1.111151
  N      -4.774875     -0.270476      1.151452
  C      -4.593212     -1.687321      1.398289
  C      -3.112706     -2.140448      1.546491
  C      -2.358169     -1.877050      0.226753
  C      -0.844739     -1.987551      0.420695
  C      -0.327797     -0.829307      1.303678
  C      -1.457234     -0.240211      2.164071
  C      -2.404471     -1.327318      2.674866
  C      -9.691311     -0.019028     10.682976
  C      -9.603267     -1.355819      9.947091
  C      -8.381422     -1.409282      9.051676
  O      -8.369686     -2.700532      8.392950
  C      -7.340112     -2.893570      7.518716
  O      -6.475544     -2.050422      7.288941
  N      -7.423832     -4.131632      6.967876
  C      -6.491949     -4.638823      5.976794
  C      -6.952336     -4.542074      4.493039
  C      -8.252213     -5.369468      4.332721
  C      -9.049080     -4.970072      3.089372
  C      -9.624024     -3.547369      3.254369
  C      -8.748887     -2.703084      4.198797
  C      -7.270477     -3.076979      4.071534
  C      -2.149215      1.975036     10.309118
  C      -2.590074      1.044565      9.179815
  C      -1.527088      0.008376      8.866923
  O      -2.035307     -0.833466      7.812849
  C      -1.189015     -1.830142      7.398377
  O      -0.071553     -2.014422      7.878395
  N      -1.783506     -2.551511      6.415877
  C      -1.089308     -3.632918      5.757906
  C      -1.665129     -5.073606      5.884908
  C      -2.270815     -5.297361      7.285135
  C      -1.258175     -5.203626      8.439228
  C       0.088307     -5.894313      8.119824
  C      -0.026649     -6.820382      6.908385
  C      -0.433036     -6.030680      5.660094
  H      -2.812543      4.034978     -0.891394
  H      -1.588362      3.016132     -1.682449
  H      -2.385787      2.456131     -0.198175
  H      -3.345884      1.302206     -2.241944
  H      -3.762913      2.871201     -2.935479
  H      -5.744521      1.807144     -1.938107
  H      -5.338571      3.313080     -1.050728
  H      -4.567958      0.384725      1.898731
  H      -5.065579     -2.229140      0.567058
  H      -5.116620     -1.950619      2.327762
  H      -2.729515     -2.523453     -0.578682
  H      -2.601017     -0.854751     -0.099004
  H      -0.328557     -1.994440     -0.550813
  H      -0.616316     -2.951741      0.904095
  H       0.482788     -1.190775      1.955884
  H       0.108095     -0.036936      0.675050
  H      -2.023811      0.503117      1.580174
  H      -1.036438      0.307088      3.021504
  H      -1.832036     -2.038352      3.287820
  H      -3.149235     -0.890215      3.354121
  H      -9.749843      0.822387      9.976288
  H      -8.810220      0.142211     11.322037
  H     -10.582319      0.018945     11.324207
  H     -10.505417     -1.514250      9.335028
  H      -9.557171     -2.185229     10.670589
  H      -7.451391     -1.293682      9.629843
  H      -8.404249     -0.616814      8.287965
  H      -8.200665     -4.709020      7.270831
  H      -6.286696     -5.697237      6.204845
  H      -5.552248     -4.088354      6.092279
  H      -8.040230     -6.446668      4.366604
  H      -8.880409     -5.166371      5.214762
  H      -9.854743     -5.693915      2.895756
  H      -8.389058     -4.998975      2.207424
  H      -9.689719     -3.061955      2.268367
  H     -10.651573     -3.597584      3.647383
  H      -9.075651     -2.839979      5.241029
  H      -8.876139     -1.631996      3.980827
  H      -6.656063     -2.374703      4.643822
  H      -6.965884     -2.972982      3.019201
  H      -2.924928      2.720229     10.533257
  H      -1.230436      2.518478     10.040881
  H      -1.946106      1.413456     11.233636
  H      -3.523763      0.526701      9.451673
  H      -2.804686      1.626014      8.269238
  H      -1.298190     -0.609160      9.750644
  H      -0.587539      0.481521      8.538983
  H      -2.682091     -2.189243      6.061702
  H      -0.085955     -3.636774      6.201502
  H      -0.972853     -3.421632      4.680576
  H      -3.078328     -4.564889      7.432408
  H      -2.745451     -6.290520      7.297657
  H      -1.072783     -4.150770      8.688575
  H      -1.714094     -5.660086      9.331669
  H       0.452048     -6.451369      8.996009
  H       0.851070     -5.128992      7.900068
  H      -0.772751     -7.608704      7.112459
  H       0.928236     -7.337060      6.722860
  H      -0.638573     -6.717166      4.827449
  H       0.425116     -5.422848      5.331283
  N      -4.188716     -2.849937      4.577875
  N      -4.293103     -1.790196      5.236054
  H      -5.093053     -1.796969      5.902803
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076399748837
  N      -3.156785     -3.601229      1.910470
  C      -3.007996     -4.554300      0.805558
  C      -2.683189     -5.930028      1.353194
  N      -3.609414     -6.286839      2.447100
  C      -4.965596     -6.595509      1.960017
  C      -5.981081     -6.381535      3.062835
  N      -5.795779     -5.060067      3.681140
  Mo     -3.914778     -4.344367      3.626470
  N      -2.662184     -5.363650      4.827841
  C      -3.084922     -6.778006      4.799684
  C      -3.058256     -7.310921      3.370614
  H      -4.096276     -6.903136      5.229864
  H      -2.423319     -7.408135      5.414996
  H      -3.624503     -8.252232      3.279391
  H      -2.019599     -7.514769      3.076624
  H      -6.974204     -6.481481      2.600498
  H      -5.906222     -7.199236      3.808380
  H      -5.186540     -5.899393      1.138888
  H      -5.021094     -7.626947      1.564731
  H      -2.170315     -4.291635      0.141320
  H      -3.907625     -4.583396      0.156806
  H      -1.676160     -5.897518      1.790509
  H      -2.693845     -6.693336      0.552234
  C      -2.565279      3.037314     -1.147320
  C      -3.669353      2.364541     -1.961069
  C      -5.015031      2.324194     -1.250384
  O      -4.932797      1.635712      0.021072
  C      -4.979769      0.265852     -0.051378
  O      -5.208273     -0.366961     -1.076952
  N      -4.753125     -0.263363      1.179021
  C      -4.582455     -1.682994      1.415239
  C      -3.104583     -2.152705      1.539703
  C      -2.370643     -1.891544      0.207738
  C      -0.854433     -2.007378      0.376105
  C      -0.317105     -0.851482      1.249978
  C      -1.427359     -0.263696      2.135497
  C      -2.367177     -1.351824      2.658645
  C      -9.669626      0.033598     10.652236
  C      -9.581312     -1.310371      9.929503
  C      -8.361262     -1.371062      9.031836
  O      -8.351883     -2.666975      8.382787
  C      -7.324575     -2.867265      7.507636
  O      -6.460761     -2.025865      7.268214
  N      -7.409707     -4.109542      6.967053
  C      -6.480324     -4.626903      5.979352
  C      -6.942423     -4.543223      4.495119
  C      -8.242509     -5.372605      4.344846
  C      -9.044226     -4.984501      3.101051
  C      -9.617694     -3.559798      3.254214
  C      -8.739444     -2.706583      4.188061
  C      -7.261768     -3.082491      4.060296
  C      -2.218104      1.947542     10.337362
  C      -2.642389      1.017200      9.201932
  C      -1.568537     -0.007919      8.890472
  O      -2.064115     -0.849564      7.829891
  C      -1.208742     -1.839939      7.418767
  O      -0.095064     -2.020720      7.908820
  N      -1.790126     -2.559710      6.427267
  C      -1.087096     -3.636845      5.772314
  C      -1.660815     -5.078960      5.887938
  C      -2.270355     -5.312200      7.284988
  C      -1.262063     -5.215989      8.443072
  C       0.092371     -5.889510      8.122419
  C      -0.012804     -6.817056      6.911392
  C      -0.424888     -6.031569      5.662210
  H      -2.832130      4.075257     -0.894941
  H      -1.619724      3.059228     -1.707297
  H      -2.383158      2.501280     -0.204685
  H      -3.380593      1.335320     -2.225146
  H      -3.820612      2.900410     -2.913278
  H      -5.775588      1.834876     -1.874192
  H      -5.353435      3.336264     -0.985899
  H      -4.537221      0.386235      1.928595
  H      -5.071443     -2.214010      0.586678
  H      -5.096616     -1.946478      2.349584
  H      -2.756151     -2.536976     -0.591907
  H      -2.616411     -0.868696     -0.114005
  H      -0.353487     -2.018906     -0.603303
  H      -0.622636     -2.971441      0.858181
  H       0.505375     -1.217883      1.884337
  H       0.108195     -0.058397      0.615100
  H      -2.003430      0.484993      1.568271
  H      -0.988289      0.276771      2.988157
  H      -1.781928     -2.071418      3.249345
  H      -3.093116     -0.918636      3.360336
  H      -9.734520      0.867458      9.937236
  H      -8.785474      0.203815     11.284747
  H     -10.557182      0.075423     11.297973
  H     -10.484495     -1.476247      9.321000
  H      -9.531941     -2.132498     10.661049
  H      -7.430299     -1.251218      9.607636
  H      -8.385496     -0.584513      8.262036
  H      -8.183743     -4.685401      7.280014
  H      -6.276492     -5.683606      6.216506
  H      -5.539291     -4.077401      6.088359
  H      -8.029384     -6.449312      4.386408
  H      -8.868371     -5.162854      5.227009
  H      -9.851794     -5.709517      2.919712
  H      -8.389458     -5.023870      2.215603
  H      -9.686272     -3.083597      2.263990
  H     -10.643849     -3.605810      3.651315
  H      -9.064195     -2.831914      5.232328
  H      -8.866622     -1.637914      3.958360
  H      -6.644780     -2.374781      4.623337
  H      -6.960230     -2.987927      3.006157
  H      -3.002492      2.684771     10.557950
  H      -1.302258      2.501250     10.080224
  H      -2.018052      1.384358     11.261622
  H      -3.572840      0.490281      9.467545
  H      -2.857626      1.599301      8.291928
  H      -1.337747     -0.627923      9.771871
  H      -0.631742      0.474903      8.568608
  H      -2.685870     -2.197862      6.066280
  H      -0.088150     -3.640297      6.225999
  H      -0.957900     -3.421607      4.697149
  H      -3.083385     -4.585898      7.432629
  H      -2.737557     -6.308855      7.291798
  H      -1.087536     -4.162742      8.698780
  H      -1.716031     -5.681635      9.331694
  H       0.465352     -6.440641      8.998467
  H       0.844086     -5.114138      7.900024
  H      -0.750990     -7.612880      7.114710
  H       0.946840     -7.325368      6.726770
  H      -0.628452     -6.720780      4.831455
  H       0.429595     -5.420325      5.329762
  N      -4.176062     -2.852958      4.565215
  N      -4.282557     -1.787694      5.214344
  H      -5.083896     -1.791194      5.879565
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076449400325
  N      -3.157702     -3.608254      1.900952
  C      -3.017479     -4.561722      0.795364
  C      -2.686859     -5.936578      1.341756
  N      -3.603680     -6.292018      2.444351
  C      -4.962459     -6.606756      1.967122
  C      -5.972495     -6.390702      3.074652
  N      -5.786883     -5.066228      3.686789
  Mo     -3.907814     -4.348548      3.621779
  N      -2.653567     -5.364216      4.824994
  C      -3.070517     -6.780752      4.795051
  C      -3.042949     -7.312266      3.366140
  H      -4.080898     -6.910534      5.226057
  H      -2.405857     -7.409482      5.408407
  H      -3.601404     -8.258390      3.275716
  H      -2.003264     -7.507062      3.069807
  H      -6.967583     -6.493754      2.617323
  H      -5.892774     -7.205425      3.822815
  H      -5.190407     -5.914753      1.144417
  H      -5.016673     -7.639982      1.576577
  H      -2.186057     -4.298740      0.123536
  H      -3.922464     -4.592822      0.154050
  H      -1.676112     -5.903139      1.770301
  H      -2.704668     -6.701196      0.542248
  C      -2.574064      3.050983     -1.155259
  C      -3.696860      2.383392     -1.947240
  C      -5.027835      2.346269     -1.209186
  O      -4.922859      1.651210      0.057062
  C      -4.978822      0.281781     -0.021192
  O      -5.226415     -0.344812     -1.046192
  N      -4.734945     -0.254511      1.202536
  C      -4.573420     -1.676200      1.431242
  C      -3.098332     -2.159131      1.533352
  C      -2.382180     -1.899337      0.191085
  C      -0.864313     -2.022221      0.336230
  C      -0.308568     -0.869124      1.202007
  C      -1.400857     -0.282225      2.110218
  C      -2.335988     -1.369722      2.643659
  C      -9.650877      0.078085     10.628648
  C      -9.561894     -1.270927      9.915523
  C      -8.347183     -1.334113      9.010807
  O      -8.336050     -2.635788      8.373427
  C      -7.312111     -2.840481      7.495066
  O      -6.453905     -1.997346      7.241848
  N      -7.394105     -4.088960      6.968550
  C      -6.466624     -4.613453      5.982853
  C      -6.932453     -4.544169      4.498907
  C      -8.231464     -5.377257      4.360161
  C      -9.040164     -5.000744      3.117172
  C      -9.614414     -3.575431      3.260630
  C      -8.732506     -2.712211      4.181826
  C      -7.255288     -3.088651      4.050254
  C      -2.280535      1.921197     10.368322
  C      -2.689361      0.997866      9.221720
  C      -1.609981     -0.023104      8.915696
  O      -2.091872     -0.858507      7.843763
  C      -1.230966     -1.846483      7.438246
  O      -0.122395     -2.027948      7.939523
  N      -1.801114     -2.563796      6.438478
  C      -1.088616     -3.634443      5.783273
  C      -1.655714     -5.079465      5.889306
  C      -2.268419     -5.322580      7.283489
  C      -1.264320     -5.231216      8.445418
  C       0.092822     -5.899589      8.124855
  C      -0.005553     -6.818844      6.906974
  C      -0.415239     -6.025266      5.662131
  H      -2.831371      4.090038     -0.897581
  H      -1.639484      3.068958     -1.733507
  H      -2.375926      2.513887     -0.216404
  H      -3.417595      1.353368     -2.218345
  H      -3.865514      2.920961     -2.895538
  H      -5.803095      1.863284     -1.819656
  H      -5.355916      3.358638     -0.933079
  H      -4.509849      0.390657      1.953254
  H      -5.077413     -2.199755      0.606858
  H      -5.078017     -1.938668      2.370870
  H      -2.782527     -2.541791     -0.603737
  H      -2.628048     -0.874874     -0.125591
  H      -0.378208     -2.036038     -0.650657
  H      -0.628748     -2.987075      0.814792
  H       0.525651     -1.238529      1.819181
  H       0.105454     -0.074923      0.561075
  H      -1.984426      0.471849      1.557901
  H      -0.944699      0.251671      2.958059
  H      -1.742521     -2.097484      3.216184
  H      -3.045528     -0.938391      3.362915
  H      -9.725185      0.906116      9.907816
  H      -8.762770      0.257317     11.253095
  H     -10.533617      0.120787     11.280904
  H     -10.468201     -1.444604      9.313873
  H      -9.504988     -2.087497     10.652735
  H      -7.413247     -1.204856      9.579757
  H      -8.379787     -0.554575      8.234228
  H      -8.163041     -4.665284      7.293024
  H      -6.260371     -5.667598      6.228885
  H      -5.526126     -4.061648      6.084305
  H      -8.015607     -6.453122      4.408694
  H      -8.854317     -5.162258      5.243240
  H      -9.848288     -5.728088      2.947793
  H      -8.391071     -5.048414      2.227957
  H      -9.689199     -3.107992      2.266707
  H     -10.638316     -3.619558      3.663744
  H      -9.051844     -2.827536      5.228904
  H      -8.861529     -1.646122      3.941661
  H      -6.635196     -2.374479      4.601612
  H      -6.959657     -3.005528      2.993391
  H      -3.068654      2.656003     10.583716
  H      -1.362073      2.477886     10.127428
  H      -2.092070      1.351920     11.291308
  H      -3.621782      0.467547      9.473385
  H      -2.895158      1.585166      8.312867
  H      -1.387817     -0.648835      9.795237
  H      -0.670528      0.463535      8.607597
  H      -2.691199     -2.198954      6.066370
  H      -0.092117     -3.635282      6.242506
  H      -0.954427     -3.413718      4.709843
  H      -3.084343     -4.599878      7.432669
  H      -2.732358     -6.320734      7.282962
  H      -1.092612     -4.179396      8.708876
  H      -1.720626     -5.703931      9.329112
  H       0.464286     -6.455575      8.998523
  H       0.843512     -5.120877      7.910904
  H      -0.741350     -7.618838      7.102172
  H       0.956400     -7.322862      6.722235
  H      -0.611987     -6.708210      4.824490
  H       0.438698     -5.408570      5.338203
  N      -4.165815     -2.853585      4.555027
  N      -4.273556     -1.783341      5.196021
  H      -5.076828     -1.782371      5.859043
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076483032275
  N      -3.159096     -3.611008      1.898818
  C      -3.026674     -4.562299      0.791016
  C      -2.688840     -5.936690      1.332450
  N      -3.595571     -6.292749      2.444954
  C      -4.955370     -6.621604      1.976333
  C      -5.963085     -6.402295      3.085709
  N      -5.783763     -5.071082      3.685988
  Mo     -3.906716     -4.352034      3.620808
  N      -2.651460     -5.360116      4.829847
  C      -3.055585     -6.781409      4.793906
  C      -3.020186     -7.308224      3.364034
  H      -4.066144     -6.922828      5.220648
  H      -2.388577     -7.408385      5.406259
  H      -3.562636     -8.263492      3.270783
  H      -1.977329     -7.484026      3.067204
  H      -6.957724     -6.512377      2.628941
  H      -5.879385     -7.209899      3.840701
  H      -5.192241     -5.938935      1.148267
  H      -5.001499     -7.658550      1.595751
  H      -2.202967     -4.294614      0.111474
  H      -3.936747     -4.597111      0.156738
  H      -1.674368     -5.903671      1.752005
  H      -2.715702     -6.701138      0.533313
  C      -2.581398      3.026542     -1.203206
  C      -3.740965      2.375262     -1.954495
  C      -5.046320      2.360490     -1.170913
  O      -4.909786      1.664398      0.091997
  C      -4.983112      0.294978      0.015256
  O      -5.258519     -0.329598     -1.003773
  N      -4.715455     -0.243060      1.232692
  C      -4.562857     -1.664864      1.461024
  C      -3.091526     -2.160159      1.539696
  C      -2.393904     -1.893664      0.187046
  C      -0.874031     -2.009240      0.304104
  C      -0.309293     -0.857400      1.166119
  C      -1.385302     -0.289187      2.105247
  C      -2.301129     -1.391495      2.643518
  C      -9.603550      0.092585     10.643444
  C      -9.537037     -1.250314      9.916836
  C      -8.330291     -1.321138      9.002190
  O      -8.334854     -2.621464      8.362155
  C      -7.311051     -2.836321      7.485377
  O      -6.444830     -2.001010      7.233993
  N      -7.404634     -4.083604      6.958343
  C      -6.476146     -4.618767      5.979467
  C      -6.931772     -4.545767      4.493212
  C      -8.231539     -5.375039      4.346271
  C      -9.028984     -5.002675      3.093970
  C      -9.595110     -3.572588      3.222242
  C      -8.725404     -2.710311      4.155252
  C      -7.247155     -3.089745      4.042666
  C      -2.311697      1.929467     10.381121
  C      -2.710082      1.015530      9.223976
  C      -1.641691     -0.023482      8.939655
  O      -2.110676     -0.845024      7.850643
  C      -1.255097     -1.845620      7.464506
  O      -0.155061     -2.034917      7.981735
  N      -1.818851     -2.566957      6.463963
  C      -1.096408     -3.629395      5.806690
  C      -1.655585     -5.076973      5.900179
  C      -2.272856     -5.332512      7.290623
  C      -1.274184     -5.253358      8.456866
  C       0.081404     -5.927130      8.136292
  C      -0.013066     -6.829398      6.905520
  C      -0.412542     -6.015519      5.670775
  H      -2.811201      4.071677     -0.944135
  H      -1.665124      3.023889     -1.810267
  H      -2.364262      2.490972     -0.267471
  H      -3.488565      1.339621     -2.230262
  H      -3.933064      2.911832     -2.898794
  H      -5.849071      1.889872     -1.754967
  H      -5.348317      3.377953     -0.884113
  H      -4.478608      0.401718      1.980315
  H      -5.080688     -2.185370      0.643277
  H      -5.057168     -1.922532      2.406995
  H      -2.804127     -2.535429     -0.603444
  H      -2.649107     -0.869054     -0.122324
  H      -0.407324     -2.013620     -0.692419
  H      -0.619369     -2.975154      0.770305
  H       0.543466     -1.223675      1.759489
  H       0.080597     -0.053062      0.522681
  H      -1.986743      0.468370      1.576798
  H      -0.912764      0.235070      2.950063
  H      -1.684025     -2.131942      3.174133
  H      -2.987310     -0.981266      3.396747
  H      -9.682131      0.927787      9.931380
  H      -8.705031      0.259371     11.256405
  H     -10.475875      0.136705     11.309538
  H     -10.450250     -1.405687      9.320595
  H      -9.485433     -2.075521     10.644803
  H      -7.390700     -1.199844      9.563541
  H      -8.363211     -0.539676      8.227430
  H      -8.177761     -4.653387      7.284359
  H      -6.281682     -5.674688      6.227246
  H      -5.529977     -4.077395      6.086780
  H      -8.018539     -6.451149      4.400357
  H      -8.864100     -5.155823      5.221585
  H      -9.841515     -5.726152      2.928693
  H      -8.376129     -5.065546      2.208519
  H      -9.649312     -3.106441      2.226396
  H     -10.626589     -3.609687      3.606480
  H      -9.056389     -2.826180      5.198738
  H      -8.849470     -1.644676      3.911506
  H      -6.632293     -2.375713      4.600222
  H      -6.938452     -3.007056      2.989427
  H      -3.089436      2.680883     10.576096
  H      -1.374817      2.466494     10.168228
  H      -2.162056      1.354852     11.307997
  H      -3.656923      0.501736      9.455300
  H      -2.884587      1.605323      8.310172
  H      -1.452591     -0.658227      9.820458
  H      -0.686258      0.447663      8.657915
  H      -2.699927     -2.197124      6.074549
  H      -0.101619     -3.628115      6.270039
  H      -0.960175     -3.401014      4.734823
  H      -3.092673     -4.614856      7.441843
  H      -2.732941     -6.332430      7.278065
  H      -1.096425     -4.204874      8.730068
  H      -1.738280     -5.731678      9.333487
  H       0.444015     -6.495867      9.005703
  H       0.839260     -5.150760      7.939970
  H      -0.747423     -7.633610      7.086995
  H       0.950078     -7.331242      6.719591
  H      -0.597232     -6.681855      4.816892
  H       0.445363     -5.394131      5.366085
  N      -4.165326     -2.855651      4.549480
  N      -4.271378     -1.783258      5.187427
  H      -5.075891     -1.781051      5.849191
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.075168512834
  N      -3.169209     -3.647168      1.882589
  C      -3.054164     -4.604254      0.776145
  C      -2.703604     -5.974007      1.322298
  N      -3.593652     -6.326506      2.450722
  C      -4.958723     -6.662153      2.002427
  C      -5.952350     -6.438813      3.124107
  N      -5.767847     -5.101618      3.710527
  Mo     -3.890682     -4.377323      3.622517
  N      -2.625501     -5.378438      4.826819
  C      -3.024505     -6.800651      4.799211
  C      -3.003797     -7.334036      3.371106
  H      -4.027779     -6.944318      5.242137
  H      -2.344392     -7.421279      5.404397
  H      -3.544793     -8.291830      3.288975
  H      -1.962936     -7.508564      3.065063
  H      -6.953767     -6.558508      2.683607
  H      -5.853702     -7.241221      3.884644
  H      -5.208001     -5.985191      1.171918
  H      -5.009666     -7.702669      1.629615
  H      -2.241142     -4.340360      0.080212
  H      -3.976858     -4.644049      0.157630
  H      -1.681319     -5.933258      1.726066
  H      -2.738746     -6.744291      0.527639
  C      -2.624952      3.148890     -1.051151
  C      -3.777966      2.503481     -1.816778
  C      -5.082014      2.450186     -1.024743
  O      -4.926637      1.714866      0.223761
  C      -4.991839      0.346219      0.104623
  O      -5.285725     -0.247109     -0.936338
  N      -4.698410     -0.230643      1.307814
  C      -4.560484     -1.667062      1.489954
  C      -3.085306     -2.195622      1.521923
  C      -2.418836     -1.951799      0.142638
  C      -0.888458     -2.103395      0.219831
  C      -0.268492     -0.953028      1.060811
  C      -1.311401     -0.355294      2.039919
  C      -2.241591     -1.432202      2.610866
  C      -9.676447      0.226490     10.503230
  C      -9.576416     -1.143642      9.825084
  C      -8.363061     -1.221663      8.923454
  O      -8.336555     -2.546334      8.327037
  C      -7.313504     -2.763551      7.451160
  O      -6.473520     -1.909420      7.162251
  N      -7.375670     -4.038108      6.971821
  C      -6.444209     -4.583178      5.999685
  C      -6.913701     -4.560872      4.510591
  C      -8.209502     -5.406938      4.398737
  C      -9.024826     -5.068256      3.145708
  C      -9.604827     -3.640481      3.252375
  C      -8.720265     -2.742602      4.144751
  C      -7.242754     -3.117283      4.016568
  C      -2.367399      1.892847     10.388325
  C      -2.754342      0.978482      9.232023
  C      -1.671891     -0.044818      8.942885
  O      -2.132663     -0.874424      7.862771
  C      -1.264925     -1.861268      7.468694
  O      -0.166798     -2.044649      7.987478
  N      -1.814231     -2.574514      6.457315
  C      -1.082105     -3.633505      5.801687
  C      -1.629916     -5.087178      5.891758
  C      -2.238194     -5.350622      7.284240
  C      -1.234379     -5.266335      8.444999
  C       0.123833     -5.930823      8.117567
  C       0.033937     -6.828492      6.882043
  C      -0.376572     -6.014061      5.653168
  H      -2.872799      4.182138     -0.764913
  H      -1.710179      3.175685     -1.664981
  H      -2.393217      2.591870     -0.125748
  H      -3.506532      1.480864     -2.121684
  H      -3.984706      3.064608     -2.750495
  H      -5.882222      1.990375     -1.621589
  H      -5.400501      3.455911     -0.705681
  H      -4.451207      0.389348      2.076674
  H      -5.111924     -2.158750      0.665193
  H      -5.037825     -1.937579      2.443551
  H      -2.871303     -2.587722     -0.640090
  H      -2.658754     -0.922062     -0.162003
  H      -0.443402     -2.132973     -0.793082
  H      -0.649555     -3.069562      0.692647
  H       0.605312     -1.326921      1.632437
  H       0.117471     -0.164030      0.391984
  H      -1.917699      0.412777      1.524316
  H      -0.799529      0.165805      2.875388
  H      -1.622791     -2.179453      3.139045
  H      -2.907153     -0.995276      3.381112
  H      -9.753509      1.036880      9.760384
  H      -8.793240      0.428999     11.128073
  H     -10.560436      0.280315     11.150093
  H     -10.479971     -1.341454      9.226067
  H      -9.513563     -1.941521     10.584347
  H      -7.432093     -1.064062      9.489875
  H      -8.403758     -0.465888      8.122176
  H      -8.133142     -4.619332      7.321459
  H      -6.228930     -5.630297      6.278451
  H      -5.508661     -4.017286      6.084069
  H      -7.988192     -6.481888      4.476577
  H      -8.829428     -5.171389      5.279666
  H      -9.830448     -5.806010      2.996681
  H      -8.378200     -5.134956      2.254783
  H      -9.689356     -3.201048      2.243655
  H     -10.625496     -3.681252      3.663858
  H      -9.034102     -2.827832      5.199341
  H      -8.853100     -1.681639      3.872171
  H      -6.620503     -2.381705      4.543035
  H      -6.954424     -3.066077      2.952478
  H      -3.157598      2.628238     10.594491
  H      -1.447177      2.448119     10.167329
  H      -2.194758      1.317236     11.306904
  H      -3.689507      0.449904      9.460764
  H      -2.941491      1.572440      8.326496
  H      -1.467382     -0.673783      9.821812
  H      -0.728456      0.439483      8.655745
  H      -2.689037     -2.200946      6.060655
  H      -0.090937     -3.626415      6.271327
  H      -0.939765     -3.402553      4.732045
  H      -3.058078     -4.634007      7.442824
  H      -2.695687     -6.351208      7.274431
  H      -1.065550     -4.216446      8.718849
  H      -1.689165     -5.748459      9.323663
  H       0.489709     -6.503554      8.981606
  H       0.875918     -5.148958      7.923694
  H      -0.698325     -7.634873      7.060104
  H       0.998667     -7.324521      6.689934
  H      -0.558907     -6.680845      4.799794
  H       0.471629     -5.381358      5.349075
  N      -4.151219     -2.864242      4.527424
  N      -4.256171     -1.767670      5.126788
  H      -5.076363     -1.727631      5.769221
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.073832450549
  N      -3.178461     -3.661255      1.871042
  C      -3.055814     -4.623901      0.772643
  C      -2.707997     -5.990134      1.326990
  N      -3.600457     -6.336113      2.450345
  C      -4.961972     -6.668451      2.000828
  C      -5.957169     -6.443312      3.119169
  N      -5.771652     -5.109051      3.708230
  Mo     -3.895079     -4.380550      3.617182
  N      -2.635899     -5.378209      4.829267
  C      -3.036962     -6.798575      4.803101
  C      -3.015660     -7.339028      3.376361
  H      -4.041006     -6.936163      5.246202
  H      -2.358590     -7.417266      5.412400
  H      -3.559757     -8.294099      3.295811
  H      -1.975447     -7.519175      3.074371
  H      -6.958053     -6.562890      2.681401
  H      -5.857614     -7.247052      3.876616
  H      -5.208333     -5.992267      1.170421
  H      -5.015361     -7.709699      1.628981
  H      -2.240577     -4.364494      0.082733
  H      -3.973530     -4.665954      0.151939
  H      -1.688884     -5.945689      1.733158
  H      -2.737808     -6.765582      0.537184
  C      -2.620207      3.212391     -0.960989
  C      -3.718428      2.555775     -1.752425
  C      -5.030145      2.459661     -1.009088
  O      -4.907443      1.711960      0.228673
  C      -4.951732      0.350690      0.102904
  O      -5.217484     -0.226761     -0.935705
  N      -4.679450     -0.240217      1.295282
  C      -4.550070     -1.679378      1.463009
  C      -3.087192     -2.212628      1.497653
  C      -2.420696     -1.984277      0.127828
  C      -0.902852     -2.147075      0.214733
  C      -0.280890     -0.990882      1.031325
  C      -1.313243     -0.378000      1.989917
  C      -2.246407     -1.443245      2.570152
  C      -9.667964      0.193427     10.517787
  C      -9.564016     -1.166155      9.839982
  C      -8.352555     -1.243801      8.934071
  O      -8.322589     -2.556008      8.333624
  C      -7.305760     -2.767791      7.447913
  O      -6.472394     -1.919328      7.150234
  N      -7.363756     -4.036835      6.972543
  C      -6.435525     -4.581487      5.995353
  C      -6.915811     -4.569240      4.510204
  C      -8.209137     -5.418726      4.409514
  C      -9.035589     -5.079449      3.165982
  C      -9.623349     -3.656215      3.282590
  C      -8.731367     -2.758177      4.162474
  C      -7.253831     -3.129464      4.015916
  C      -2.362893      1.909231     10.365876
  C      -2.759077      1.003856      9.193964
  C      -1.680775     -0.030100      8.924804
  O      -2.152756     -0.858693      7.839318
  C      -1.284614     -1.850696      7.456334
  O      -0.182083     -2.042005      7.993171
  N      -1.832943     -2.551813      6.428082
  C      -1.097315     -3.621720      5.790622
  C      -1.644072     -5.077634      5.890783
  C      -2.251750     -5.335357      7.285247
  C      -1.246490     -5.239060      8.446686
  C       0.116836     -5.896044      8.124115
  C       0.034832     -6.800891      6.891203
  C      -0.383438     -6.000104      5.656145
  H      -2.892972      4.226966     -0.682549
  H      -1.698846      3.272575     -1.542063
  H      -2.412563      2.649591     -0.041383
  H      -3.421101      1.552458     -2.048855
  H      -3.900175      3.125067     -2.680018
  H      -5.791225      1.994072     -1.623075
  H      -5.372784      3.447290     -0.702045
  H      -4.450061      0.365809      2.065477
  H      -5.096842     -2.159701      0.639315
  H      -5.031283     -1.961498      2.404059
  H      -2.873854     -2.622216     -0.642987
  H      -2.644981     -0.956130     -0.189419
  H      -0.453816     -2.193970     -0.786927
  H      -0.684899     -3.108451      0.706125
  H       0.581557     -1.360455      1.606520
  H       0.109111     -0.213230      0.354507
  H      -1.903815      0.384772      1.461727
  H      -0.806784      0.152230      2.811352
  H      -1.641856     -2.185000      3.112555
  H      -2.908976     -0.994180      3.320653
  H      -9.737522      0.998084      9.778836
  H      -8.791435      0.390335     11.140595
  H     -10.554995      0.249671     11.162270
  H     -10.462991     -1.363620      9.248774
  H      -9.500336     -1.955817     10.596541
  H      -7.426686     -1.092787      9.493845
  H      -8.390547     -0.491820      8.139898
  H      -8.115822     -4.618006      7.329204
  H      -6.213650     -5.623904      6.278348
  H      -5.505121     -4.009976      6.068916
  H      -7.982633     -6.492250      4.484735
  H      -8.819606     -5.185704      5.297722
  H      -9.837274     -5.819450      3.015284
  H      -8.391744     -5.134707      2.271744
  H      -9.722161     -3.219184      2.276274
  H     -10.637649     -3.699473      3.707457
  H      -9.035334     -2.842445      5.219017
  H      -8.871359     -1.698101      3.894169
  H      -6.628562     -2.395086      4.535080
  H      -6.978013     -3.079858      2.949938
  H      -3.152260      2.648593     10.563930
  H      -1.426516      2.463878     10.148006
  H      -2.197062      1.324218     11.297167
  H      -3.713154      0.478850      9.410197
  H      -2.931063      1.611073      8.276540
  H      -1.490126     -0.661807      9.822193
  H      -0.719608      0.448715      8.641845
  H      -2.704101     -2.167626      6.013277
  H      -0.110655     -3.611265      6.271597
  H      -0.943316     -3.400742      4.720186
  H      -3.071092     -4.616096      7.440501
  H      -2.710861     -6.335214      7.284660
  H      -1.086490     -4.186879      8.715320
  H      -1.696235     -5.719047      9.329477
  H       0.483876     -6.463904      8.991161
  H       0.864764     -5.109781      7.926411
  H      -0.698379     -7.606942      7.071764
  H       1.002298     -7.292988      6.701510
  H      -0.566460     -6.677435      4.811573
  H       0.458521     -5.362688      5.345540
  N      -4.167911     -2.855031      4.501976
  N      -4.269095     -1.746841      5.080327
  H      -5.085833     -1.704416      5.724249
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.069855696711
  N      -3.188597     -3.632662      1.886698
  C      -3.061284     -4.586066      0.783858
  C      -2.711587     -5.955986      1.326947
  N      -3.604209     -6.307766      2.445192
  C      -4.965693     -6.634832      1.992213
  C      -5.962490     -6.416586      3.109539
  N      -5.778450     -5.089692      3.709314
  Mo     -3.905153     -4.363525      3.625264
  N      -2.641711     -5.366849      4.825142
  C      -3.037400     -6.789103      4.792426
  C      -3.017501     -7.316547      3.361732
  H      -4.040042     -6.934893      5.237018
  H      -2.356598     -7.411627      5.394213
  H      -3.558317     -8.272148      3.275866
  H      -1.977624     -7.490761      3.055187
  H      -6.962984     -6.530225      2.669250
  H      -5.865447     -7.225286      3.860207
  H      -5.212697     -5.953948      1.167676
  H      -5.017236     -7.671186      1.613099
  H      -2.247589     -4.319969      0.097861
  H      -3.977454     -4.624554      0.163372
  H      -1.694154     -5.915842      1.733525
  H      -2.741175     -6.724525      0.533686
  C      -2.472469      3.090128     -1.114852
  C      -3.675900      2.446588     -1.850047
  C      -4.975435      2.425135     -1.039213
  O      -4.824416      1.703627      0.198961
  C      -4.905660      0.339200      0.087449
  O      -5.194872     -0.254889     -0.933392
  N      -4.650664     -0.233561      1.274128
  C      -4.542317     -1.663301      1.459397
  C      -3.101925     -2.186161      1.518760
  C      -2.429474     -1.935421      0.174646
  C      -0.931269     -2.086559      0.279223
  C      -0.345475     -0.947173      1.107183
  C      -1.375975     -0.357233      2.043019
  C      -2.295315     -1.436139      2.589785
  C      -9.647877      0.127744     10.565422
  C      -9.543637     -1.239004      9.896441
  C      -8.348525     -1.295698      8.957852
  O      -8.319294     -2.612731      8.363877
  C      -7.310810     -2.816382      7.464825
  O      -6.473333     -1.970252      7.168835
  N      -7.376738     -4.073138      6.976411
  C      -6.449356     -4.604918      5.992467
  C      -6.924130     -4.561029      4.516342
  C      -8.216505     -5.396786      4.395703
  C      -9.034609     -5.029881      3.162270
  C      -9.621932     -3.611780      3.304904
  C      -8.737259     -2.744403      4.201910
  C      -7.259155     -3.119878      4.053349
  C      -2.399814      1.906939     10.364288
  C      -2.774534      1.001769      9.199578
  C      -1.696865     -0.018714      8.902593
  O      -2.155220     -0.847467      7.825600
  C      -1.295231     -1.829161      7.419708
  O      -0.204813     -2.006885      7.920053
  N      -1.840534     -2.544000      6.417091
  C      -1.109411     -3.608227      5.775806
  C      -1.647720     -5.064503      5.881522
  C      -2.247691     -5.324862      7.275101
  C      -1.240968     -5.229126      8.432397
  C       0.120547     -5.881311      8.105925
  C       0.032118     -6.784861      6.875829
  C      -0.391142     -5.982724      5.642440
  H      -2.683042      4.142740     -0.830733
  H      -1.564333      3.088016     -1.747721
  H      -2.231392      2.548286     -0.195904
  H      -3.437524      1.405773     -2.152887
  H      -3.888779      2.996757     -2.776640
  H      -5.804896      1.966906     -1.618289
  H      -5.266416      3.442703     -0.722140
  H      -4.415906      0.382112      2.036668
  H      -5.066977     -2.143873      0.642313
  H      -5.036353     -1.942360      2.385680
  H      -2.858107     -2.561155     -0.596946
  H      -2.660608     -0.905667     -0.134180
  H      -0.476224     -2.113174     -0.703075
  H      -0.705068     -3.052167      0.759407
  H       0.496781     -1.324810      1.676331
  H       0.037520     -0.155351      0.460986
  H      -1.954557      0.409183      1.523336
  H      -0.893348      0.156691      2.864331
  H      -1.702148     -2.185545      3.120068
  H      -2.957376     -1.009495      3.325858
  H      -9.757542      0.932082      9.817498
  H      -8.745573      0.348116     11.163208
  H     -10.520249      0.167990     11.237582
  H     -10.466940     -1.457070      9.328537
  H      -9.443101     -2.030933     10.660569
  H      -7.399746     -1.124372      9.497401
  H      -8.421363     -0.540720      8.155773
  H      -8.130181     -4.649429      7.327271
  H      -6.231306     -5.649405      6.253833
  H      -5.515591     -4.044918      6.075254
  H      -7.991841     -6.467756      4.448594
  H      -8.833318     -5.180214      5.280943
  H      -9.834423     -5.758994      2.997627
  H      -8.387457     -5.073876      2.273846
  H      -9.713984     -3.154164      2.314930
  H     -10.638264     -3.656937      3.723047
  H      -9.044340     -2.851202      5.247843
  H      -8.876767     -1.685566      3.957127
  H      -6.637964     -2.406178      4.585922
  H      -6.977440     -3.050030      2.998014
  H      -3.191742      2.634244     10.579081
  H      -1.490422      2.471509     10.152690
  H      -2.225006      1.324570     11.270457
  H      -3.701375      0.469025      9.417983
  H      -2.960025      1.602935      8.306215
  H      -1.491104     -0.649207      9.772755
  H      -0.761642      0.468347      8.618025
  H      -2.707288     -2.171186      6.021981
  H      -0.122065     -3.592442      6.243873
  H      -0.969572     -3.388417      4.707999
  H      -3.067594     -4.610017      7.432407
  H      -2.702750     -6.327200      7.272864
  H      -1.081125     -4.177383      8.702381
  H      -1.687721     -5.712964      9.313415
  H       0.493005     -6.449570      8.972220
  H       0.866544     -5.091788      7.906168
  H      -0.696616     -7.595641      7.060527
  H       0.998164     -7.274360      6.684340
  H      -0.576437     -6.659324      4.796478
  H       0.448850     -5.341926      5.328015
  N      -4.170578     -2.857168      4.530592
  N      -4.281490     -1.780700      5.138809
  H      -5.093735     -1.764377      5.771771
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.070698927616
  N      -3.184992     -3.645266      1.873895
  C      -3.063189     -4.604999      0.771063
  C      -2.710475     -5.973227      1.321336
  N      -3.603037     -6.321107      2.449996
  C      -4.969207     -6.653257      2.000713
  C      -5.961861     -6.429295      3.122177
  N      -5.775965     -5.096299      3.713866
  Mo     -3.901020     -4.371067      3.619654
  N      -2.635842     -5.374159      4.822891
  C      -3.031698     -6.797749      4.799611
  C      -3.014111     -7.328412      3.370625
  H      -4.034479     -6.944552      5.245631
  H      -2.348909     -7.420046      5.402475
  H      -3.554450     -8.286280      3.291303
  H      -1.974416     -7.501898      3.060090
  H      -6.963339     -6.544119      2.679823
  H      -5.866449     -7.233121      3.880800
  H      -5.217915     -5.975939      1.171501
  H      -5.021269     -7.691151      1.626524
  H      -2.248859     -4.338043      0.076436
  H      -3.984069     -4.650334      0.149816
  H      -1.690242     -5.931030      1.727073
  H      -2.743610     -6.745654      0.530891
  C      -2.529976      3.138390     -1.043971
  C      -3.719506      2.480802     -1.814298
  C      -5.031151      2.441631     -1.017644
  O      -4.878841      1.706287      0.215389
  C      -4.969685      0.332244      0.075293
  O      -5.282011     -0.261656     -0.977950
  N      -4.689334     -0.249555      1.273115
  C      -4.570074     -1.677472      1.456383
  C      -3.101771     -2.196703      1.507691
  C      -2.431747     -1.935485      0.128909
  C      -0.898685     -2.077674      0.211725
  C      -0.295267     -0.932608      1.061779
  C      -1.344757     -0.358041      2.041199
  C      -2.272885     -1.444325      2.598817
  C      -9.672719      0.203989     10.517670
  C      -9.569955     -1.177509      9.847474
  C      -8.354640     -1.249563      8.939805
  O      -8.329369     -2.580992      8.345573
  C      -7.312519     -2.798500      7.462081
  O      -6.471889     -1.943622      7.169847
  N      -7.383062     -4.063454      6.974522
  C      -6.454748     -4.596557      5.998117
  C      -6.923499     -4.563064      4.516552
  C      -8.215366     -5.409991      4.396335
  C      -9.032107     -5.061524      3.147721
  C      -9.625779     -3.644087      3.270602
  C      -8.742403     -2.756448      4.168397
  C      -7.259376     -3.120986      4.035022
  C      -2.377739      1.924760     10.406080
  C      -2.755060      1.001717      9.234186
  C      -1.670522     -0.017056      8.936689
  O      -2.133598     -0.862260      7.844953
  C      -1.258885     -1.842977      7.447262
  O      -0.145421     -2.015124      7.973607
  N      -1.827521     -2.571708      6.422591
  C      -1.087447     -3.629620      5.778470
  C      -1.632651     -5.079738      5.885704
  C      -2.235595     -5.336165      7.285319
  C      -1.223393     -5.250458      8.445352
  C       0.137540     -5.913912      8.118291
  C       0.036524     -6.815300      6.890969
  C      -0.381652     -6.005259      5.649387
  H      -2.767795      4.200704     -0.752093
  H      -1.610670      3.149828     -1.663271
  H      -2.288135      2.591981     -0.118823
  H      -3.458321      1.431481     -2.125567
  H      -3.933339      3.036343     -2.741879
  H      -5.853817      1.977871     -1.618247
  H      -5.340634      3.460192     -0.687781
  H      -4.438912      0.371582      2.063486
  H      -5.106061     -2.160094      0.623549
  H      -5.063859     -1.956876      2.405042
  H      -2.874412     -2.563516     -0.658740
  H      -2.680599     -0.903550     -0.168936
  H      -0.452584     -2.096186     -0.804017
  H      -0.644956     -3.044237      0.683434
  H       0.583597     -1.306553      1.629081
  H       0.079252     -0.127635      0.401655
  H      -1.953267      0.410283      1.529353
  H      -0.840601      0.154312      2.879550
  H      -1.661442     -2.195660      3.121027
  H      -2.941421     -1.019126      3.364998
  H      -9.755928      1.016389      9.765206
  H      -8.780174      0.417505     11.145940
  H     -10.558629      0.256866     11.165443
  H     -10.488122     -1.386812      9.249185
  H      -9.495366     -1.979849     10.616274
  H      -7.410907     -1.084668      9.508946
  H      -8.404447     -0.487449      8.131838
  H      -8.139743     -4.640188      7.321622
  H      -6.236246     -5.641715      6.265388
  H      -5.518572     -4.031764      6.084687
  H      -7.987426     -6.480918      4.461429
  H      -8.841038     -5.189744      5.274430
  H      -9.830509     -5.802126      2.987492
  H      -8.381342     -5.111279      2.260846
  H      -9.718530     -3.192202      2.268861
  H     -10.648499     -3.698106      3.685699
  H      -9.050867     -2.857577      5.218511
  H      -8.882526     -1.699130      3.908638
  H      -6.638370     -2.389533      4.566602
  H      -6.971199     -3.057606      2.972755
  H      -3.173246      2.652902     10.618833
  H      -1.457536      2.492680     10.188745
  H      -2.207874      1.351628     11.325230
  H      -3.694519      0.465267      9.461650
  H      -2.936076      1.589502      8.323843
  H      -1.464862     -0.637248      9.820745
  H      -0.723177      0.475109      8.643512
  H      -2.708490     -2.207929      6.018888
  H      -0.093024     -3.613660      6.249613
  H      -0.947774     -3.410237      4.704078
  H      -3.055386     -4.617069      7.437869
  H      -2.698971     -6.337532      7.284938
  H      -1.050195     -4.199205      8.715635
  H      -1.678726     -5.734478      9.329546
  H       0.509164     -6.486292      8.988470
  H       0.893764     -5.130974      7.917712
  H      -0.698165     -7.622814      7.083486
  H       1.002885     -7.313709      6.701883
  H      -0.574048     -6.677567      4.799595
  H       0.470981     -5.372748      5.331143
  N      -4.149421     -2.864466      4.531979
  N      -4.255507     -1.782646      5.151702
  H      -5.074298     -1.775826      5.791286
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.071895773093
  N      -3.164153     -3.662248      1.870509
  C      -3.038931     -4.627978      0.772008
  C      -2.693398     -5.993823      1.330927
  N      -3.591776     -6.336815      2.456949
  C      -4.955619     -6.672460      2.003439
  C      -5.952163     -6.441936      3.121197
  N      -5.766880     -5.101952      3.706352
  Mo     -3.889734     -4.380290      3.615777
  N      -2.632454     -5.376594      4.833282
  C      -3.034893     -6.798706      4.810794
  C      -3.010548     -7.340319      3.386434
  H      -4.039156     -6.938703      5.248822
  H      -2.359859     -7.418533      5.420267
  H      -3.553884     -8.296817      3.308222
  H      -1.970205     -7.519976      3.085797
  H      -6.950993     -6.560716      2.675724
  H      -5.858457     -7.242038      3.885291
  H      -5.200872     -5.999399      1.168374
  H      -5.006376     -7.715119      1.634747
  H      -2.220974     -4.366176      0.079872
  H      -3.956254     -4.675341      0.146558
  H      -1.674575     -5.950769      1.741896
  H      -2.723608     -6.770848      0.542281
  C      -2.685776      3.181599     -0.970735
  C      -3.766124      2.529266     -1.777685
  C      -5.077207      2.441203     -1.042873
  O      -4.954241      1.692003      0.197756
  C      -4.998432      0.323963      0.067869
  O      -5.256985     -0.260570     -0.985233
  N      -4.718305     -0.262974      1.274442
  C      -4.560784     -1.695223      1.454784
  C      -3.081905     -2.210287      1.506376
  C      -2.402986     -1.955066      0.128586
  C      -0.868239     -2.091675      0.212092
  C      -0.265341     -0.931632      1.059104
  C      -1.325599     -0.352010      2.040100
  C      -2.250393     -1.441884      2.605544
  C      -9.659540      0.220763     10.527085
  C      -9.555226     -1.137779      9.832695
  C      -8.342479     -1.214727      8.940073
  O      -8.317833     -2.530623      8.327638
  C      -7.297849     -2.752373      7.449569
  O      -6.454575     -1.904187      7.163766
  N      -7.370001     -4.024981      6.962781
  C      -6.444790     -4.575659      5.990604
  C      -6.912204     -4.555651      4.504471
  C      -8.210430     -5.397967      4.398600
  C      -9.025570     -5.062550      3.146415
  C      -9.601042     -3.633480      3.251377
  C      -8.708904     -2.732282      4.136351
  C      -7.236478     -3.113293      4.004916
  C      -2.367138      1.888405     10.364641
  C      -2.753372      0.986663      9.201653
  C      -1.677321     -0.049505      8.926294
  O      -2.134453     -0.871948      7.847662
  C      -1.271699     -1.864611      7.458324
  O      -0.186404     -2.053970      7.971457
  N      -1.808904     -2.575744      6.457146
  C      -1.079864     -3.640073      5.806574
  C      -1.633819     -5.087689      5.900712
  C      -2.242062     -5.339896      7.292960
  C      -1.239729     -5.259550      8.451626
  C       0.113098     -5.931492      8.123226
  C       0.017522     -6.832172      6.893564
  C      -0.388562     -6.021715      5.665440
  H      -2.965656      4.194944     -0.693420
  H      -1.761260      3.237337     -1.537094
  H      -2.491008      2.614183     -0.047180
  H      -3.466644      1.526410     -2.075735
  H      -3.940621      3.097800     -2.708633
  H      -5.834099      1.979308     -1.665943
  H      -5.417588      3.431324     -0.730988
  H      -4.496910      0.352399      2.051315
  H      -5.090735     -2.188778      0.617519
  H      -5.050548     -1.980209      2.400555
  H      -2.844549     -2.596811     -0.661065
  H      -2.650706     -0.926596     -0.174423
  H      -0.419191     -2.114115     -0.805477
  H      -0.616376     -3.054972      0.684636
  H       0.614834     -1.297178      1.634205
  H       0.110566     -0.131049      0.391830
  H      -1.941421      0.413325      1.523041
  H      -0.819434      0.174702      2.882466
  H      -1.629328     -2.188629      3.134441
  H      -2.927166     -1.010715      3.379454
  H      -9.725300      1.032922      9.801506
  H      -8.789477      0.410510     11.157483
  H     -10.544946      0.275602     11.164206
  H     -10.448912     -1.324348      9.230762
  H      -9.499269     -1.937572     10.576179
  H      -7.419321     -1.071378      9.509039
  H      -8.376111     -0.453464      8.156635
  H      -8.129782     -4.599031      7.311238
  H      -6.235456     -5.622279      6.267216
  H      -5.505935     -4.017241      6.075655
  H      -7.993675     -6.473328      4.477577
  H      -8.828963     -5.157871      5.279451
  H      -9.831040     -5.800525      2.999978
  H      -8.380231     -5.133021      2.256894
  H      -9.689566     -3.197293      2.240022
  H     -10.619926     -3.670413      3.667927
  H      -9.017423     -2.812532      5.193699
  H      -8.839112     -1.671480      3.860589
  H      -6.610705     -2.373712      4.525226
  H      -6.949896     -3.070698      2.940849
  H      -3.153364      2.631421     10.563854
  H      -1.435810      2.433156     10.154826
  H      -2.211239      1.305319     11.285956
  H      -3.702079      0.472302      9.417918
  H      -2.919615      1.584238      8.291508
  H      -1.486858     -0.677341      9.806610
  H      -0.726864      0.418741      8.646731
  H      -2.677071     -2.198961      6.059257
  H      -0.088606     -3.635072      6.278662
  H      -0.935821     -3.415543      4.733972
  H      -3.055479     -4.616390      7.446925
  H      -2.707324     -6.334452      7.284855
  H      -1.065653     -4.211697      8.725526
  H      -1.695459     -5.737902      9.328538
  H       0.475828     -6.502473      8.984562
  H       0.865363     -5.157982      7.929354
  H      -0.714333     -7.630301      7.076448
  H       0.978039     -7.334760      6.702938
  H      -0.576066     -6.689760      4.817655
  H       0.460691     -5.399956      5.357727
  N      -4.146099     -2.858516      4.508547
  N      -4.253323     -1.757678      5.109314
  H      -5.077123     -1.715642      5.758617
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.070640035324
  N      -3.169121     -3.623351      1.889513
  C      -3.038115     -4.575665      0.785439
  C      -2.693168     -5.946852      1.327356
  N      -3.591466     -6.298788      2.442133
  C      -4.950930     -6.625977      1.985084
  C      -5.952758     -6.407271      3.098727
  N      -5.770700     -5.078064      3.696669
  Mo     -3.895449     -4.355149      3.621927
  N      -2.641632     -5.362276      4.830185
  C      -3.043373     -6.782137      4.789764
  C      -3.013582     -7.310233      3.358932
  H      -4.050163     -6.923845      5.225241
  H      -2.369918     -7.406934      5.396501
  H      -3.556650     -8.264615      3.266143
  H      -1.970836     -7.487863      3.060765
  H      -6.949931     -6.519104      2.653265
  H      -5.860778     -7.214488      3.850650
  H      -5.195138     -5.945675      1.158630
  H      -4.999588     -7.663999      1.605962
  H      -2.223685     -4.307536      0.102112
  H      -3.952221     -4.613488      0.162832
  H      -1.676472     -5.909552      1.737371
  H      -2.722445     -6.715056      0.531595
  C      -2.582655      3.068373     -1.184258
  C      -3.755081      2.429661     -1.919712
  C      -5.050379      2.397398     -1.110394
  O      -4.895681      1.676429      0.140125
  C      -4.950293      0.319488      0.055595
  O      -5.191507     -0.281303     -0.944736
  N      -4.690793     -0.235888      1.252939
  C      -4.544728     -1.664009      1.453534
  C      -3.087190     -2.173857      1.523499
  C      -2.403682     -1.929195      0.176470
  C      -0.900050     -2.062718      0.284573
  C      -0.318989     -0.905530      1.110958
  C      -1.366226     -0.316446      2.047261
  C      -2.281252     -1.404492      2.602344
  C      -9.637108      0.105587     10.601138
  C      -9.534117     -1.244847      9.916176
  C      -8.336077     -1.292180      8.978531
  O      -8.309110     -2.597451      8.371938
  C      -7.294891     -2.792679      7.473364
  O      -6.454261     -1.947416      7.186613
  N      -7.368499     -4.049178      6.971215
  C      -6.442474     -4.585943      5.984622
  C      -6.916377     -4.541115      4.499600
  C      -8.216458     -5.376208      4.377065
  C      -9.027921     -5.015159      3.131098
  C      -9.604491     -3.588458      3.259400
  C      -8.716120     -2.711538      4.160587
  C      -7.240060     -3.094005      4.025212
  C      -2.353419      1.901220     10.378821
  C      -2.747479      0.994460      9.214441
  C      -1.668686     -0.037412      8.948987
  O      -2.137455     -0.861003      7.861300
  C      -1.268876     -1.855386      7.490117
  O      -0.167250     -2.053310      8.038743
  N      -1.818628     -2.555801      6.469219
  C      -1.089239     -3.623056      5.824508
  C      -1.651260     -5.077270      5.902983
  C      -2.276638     -5.348760      7.289764
  C      -1.280200     -5.276637      8.466101
  C       0.082627     -5.935205      8.146386
  C       0.002818     -6.825844      6.899297
  C      -0.396470     -6.004765      5.668581
  H      -2.808778      4.094254     -0.900944
  H      -1.675459      3.073806     -1.815551
  H      -2.343829      2.515555     -0.260892
  H      -3.504116      1.414456     -2.223338
  H      -3.970321      2.982695     -2.853368
  H      -5.860737      1.942499     -1.688720
  H      -5.346161      3.401711     -0.793785
  H      -4.485446      0.384082      1.993911
  H      -5.057288     -2.163575      0.630993
  H      -5.042688     -1.939716      2.379191
  H      -2.828611     -2.569938     -0.596920
  H      -2.640501     -0.906285     -0.141749
  H      -0.440201     -2.092195     -0.699847
  H      -0.667346     -3.022318      0.770235
  H       0.529697     -1.268389      1.690900
  H       0.063050     -0.114340      0.454177
  H      -1.953688      0.443834      1.518966
  H      -0.882984      0.208484      2.874645
  H      -1.672446     -2.146166      3.136645
  H      -2.952656     -0.979356      3.346897
  H      -9.744353      0.915615      9.864217
  H      -8.739959      0.313375     11.199914
  H     -10.512687      0.136443     11.273871
  H     -10.449413     -1.449828      9.346245
  H      -9.439625     -2.041261     10.668212
  H      -7.392471     -1.132291      9.516042
  H      -8.404436     -0.532440      8.186972
  H      -8.130255     -4.630083      7.321105
  H      -6.230817     -5.637356      6.248418
  H      -5.501690     -4.031610      6.071570
  H      -7.998746     -6.452606      4.439256
  H      -8.836868     -5.150690      5.260493
  H      -9.835717     -5.745399      2.969786
  H      -8.376776     -5.070254      2.241706
  H      -9.688462     -3.135500      2.259546
  H     -10.623960     -3.626943      3.670994
  H      -9.030546     -2.810486      5.212658
  H      -8.846297     -1.646983      3.904249
  H      -6.615481     -2.372950      4.560012
  H      -6.950971     -3.030240      2.965971
  H      -3.141166      2.640653     10.574063
  H      -1.418487      2.452512     10.165230
  H      -2.194432      1.317725     11.311131
  H      -3.700124      0.472261      9.431182
  H      -2.917349      1.594985      8.294212
  H      -1.482416     -0.672836      9.846162
  H      -0.707090      0.440318      8.670356
  H      -2.688959     -2.166375      6.052878
  H      -0.104042     -3.626385      6.309724
  H      -0.929184     -3.389577      4.755306
  H      -3.095755     -4.630500      7.445235
  H      -2.741720     -6.347571      7.268931
  H      -1.110317     -4.230330      8.751836
  H      -1.743665     -5.768872      9.336627
  H       0.439660     -6.513083      9.011897
  H       0.838383     -5.149818      7.963175
  H      -0.734555     -7.635319      7.066006
  H       0.970268     -7.318284      6.712720
  H      -0.576768     -6.668017      4.807222
  H       0.457044     -5.369192      5.373532
  N      -4.166280     -2.840904      4.523986
  N      -4.268581     -1.749023      5.131504
  H      -5.088541     -1.713263      5.768799
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.071654921791
  N      -3.193602     -3.641291      1.886464
  C      -3.078208     -4.594175      0.779864
  C      -2.722713     -5.964311      1.319537
  N      -3.608430     -6.316596      2.448587
  C      -4.975260     -6.648114      2.004597
  C      -5.964056     -6.428672      3.130348
  N      -5.776022     -5.098420      3.724201
  Mo     -3.901631     -4.374626      3.629490
  N      -2.631162     -5.379916      4.820257
  C      -3.022708     -6.803451      4.792266
  C      -3.012638     -7.328035      3.360627
  H      -4.022531     -6.954878      5.243780
  H      -2.335454     -7.426409      5.388839
  H      -3.551506     -8.286172      3.279669
  H      -1.974092     -7.497897      3.044317
  H      -6.966911     -6.541343      2.691848
  H      -5.865867     -7.234211      3.885384
  H      -5.228654     -5.968883      1.179121
  H      -5.027355     -7.684710      1.627946
  H      -2.270031     -4.324211      0.084632
  H      -4.001052     -4.634305      0.165069
  H      -1.701114     -5.924877      1.720124
  H      -2.760497     -6.732422      0.526344
  C      -2.489816      3.138897     -1.027319
  C      -3.664307      2.470208     -1.790280
  C      -4.977031      2.425218     -1.008216
  O      -4.843171      1.702429      0.226449
  C      -4.953664      0.334476      0.100387
  O      -5.294350     -0.263326     -0.941587
  N      -4.666834     -0.238767      1.290817
  C      -4.566834     -1.667769      1.476126
  C      -3.108056     -2.195952      1.517257
  C      -2.445925     -1.950771      0.149329
  C      -0.929643     -2.096172      0.232509
  C      -0.330036     -0.952978      1.067741
  C      -1.359439     -0.364410      2.030800
  C      -2.280372     -1.442824      2.589938
  C      -9.649292      0.190398     10.526782
  C      -9.559162     -1.179601      9.852965
  C      -8.350034     -1.267616      8.945788
  O      -8.331822     -2.585853      8.348454
  C      -7.317022     -2.808704      7.470819
  O      -6.475921     -1.972981      7.188432
  N      -7.385918     -4.062866      6.982150
  C      -6.455872     -4.600460      6.008212
  C      -6.921626     -4.564172      4.528565
  C      -8.212516     -5.404457      4.404626
  C      -9.023410     -5.049750      3.159201
  C      -9.609258     -3.630031      3.286199
  C      -8.733126     -2.751575      4.185463
  C      -7.254080     -3.123631      4.053954
  C      -2.436625      1.941366     10.359218
  C      -2.796530      1.015210      9.196534
  C      -1.712713     -0.007348      8.917196
  O      -2.158338     -0.855378      7.826561
  C      -1.282528     -1.836704      7.438123
  O      -0.174833     -2.003278      7.974294
  N      -1.836569     -2.570437      6.414600
  C      -1.096743     -3.622021      5.763604
  C      -1.628503     -5.078894      5.870289
  C      -2.222215     -5.336102      7.265908
  C      -1.212524     -5.243200      8.416258
  C       0.146207     -5.899709      8.082893
  C       0.049144     -6.803603      6.857431
  C      -0.377342     -5.999213      5.627958
  H      -2.726532      4.195213     -0.755546
  H      -1.569342      3.151858     -1.637109
  H      -2.262218      2.604141     -0.101406
  H      -3.401511      1.427052     -2.080248
  H      -3.865478      3.016052     -2.719719
  H      -5.785460      1.954865     -1.604060
  H      -5.287738      3.436793     -0.698496
  H      -4.393092      0.383256      2.072258
  H      -5.115439     -2.151520      0.654493
  H      -5.052606     -1.932249      2.426358
  H      -2.888273     -2.579421     -0.624429
  H      -2.689162     -0.921365     -0.155076
  H      -0.488162     -2.121175     -0.768194
  H      -0.679163     -3.060316      0.704853
  H       0.531575     -1.322800      1.627499
  H       0.042558     -0.161017      0.413090
  H      -1.954360      0.397867      1.518547
  H      -0.859503      0.147651      2.854521
  H      -1.671718     -2.190682      3.109099
  H      -2.936979     -1.017791      3.344733
  H      -9.721824      0.997099      9.780578
  H      -8.764835      0.391358     11.150641
  H     -10.531770      0.254100     11.174977
  H     -10.466735     -1.374270      9.259546
  H      -9.497676     -1.975751     10.612473
  H      -7.418837     -1.114412      9.509316
  H      -8.387844     -0.513776      8.144840
  H      -8.143373     -4.631231      7.324450
  H      -6.242579     -5.644129      6.273841
  H      -5.521721     -4.042383      6.096865
  H      -7.988531     -6.475607      4.467569
  H      -8.837720     -5.183321      5.281343
  H      -9.823004     -5.783774      2.996522
  H      -8.372089     -5.102935      2.273291
  H      -9.695426     -3.177639      2.293814
  H     -10.627612     -3.677685      3.695447
  H      -9.043786     -2.854179      5.228940
  H      -8.869367     -1.694893      3.930587
  H      -6.637170     -2.401186      4.585547
  H      -6.964988     -3.059864      2.997945
  H      -3.230917      2.673041     10.558557
  H      -1.521271      2.500527     10.150635
  H      -2.276305      1.373501     11.275606
  H      -3.728317      0.484758      9.412843
  H      -2.968592      1.599909      8.289649
  H      -1.517678     -0.625780      9.803357
  H      -0.766767      0.482150      8.636234
  H      -2.711374     -2.213355      6.017538
  H      -0.105791     -3.600519      6.222679
  H      -0.970804     -3.398179      4.696705
  H      -3.044178     -4.623254      7.424107
  H      -2.674041     -6.339267      7.263549
  H      -1.049440     -4.192562      8.688940
  H      -1.658043     -5.729157      9.295604
  H       0.522415     -6.468546      8.947926
  H       0.894666     -5.112816      7.883100
  H      -0.675991     -7.614807      7.050233
  H       1.013529     -7.296249      6.662589
  H      -0.564320     -6.673130      4.781949
  H       0.464263     -5.365753      5.309585
  N      -4.152212     -2.875629      4.549732
  N      -4.256068     -1.813279      5.179107
  H      -5.061997     -1.815916      5.815538
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.069091312715
  N      -3.169719     -3.656002      1.865722
  C      -3.042540     -4.620986      0.765888
  C      -2.695805     -5.987270      1.324575
  N      -3.593263     -6.331424      2.451024
  C      -4.957162     -6.669733      1.997403
  C      -5.953936     -6.442094      3.115555
  N      -5.771388     -5.101967      3.701109
  Mo     -3.895034     -4.376522      3.611232
  N      -2.634886     -5.369269      4.829301
  C      -3.035640     -6.792433      4.806435
  C      -3.009316     -7.333974      3.381484
  H      -4.041642     -6.932512      5.242315
  H      -2.361301     -7.412704      5.417849
  H      -3.551299     -8.291328      3.303913
  H      -1.968871     -7.512535      3.080314
  H      -6.954175     -6.563092      2.670003
  H      -5.858233     -7.243390      3.879630
  H      -5.203342     -5.996850      1.162197
  H      -5.006673     -7.712206      1.628441
  H      -2.222738     -4.359232      0.074055
  H      -3.960334     -4.668739      0.139262
  H      -1.676792     -5.943565      1.735174
  H      -2.725688     -6.764094      0.535933
  C      -2.628431      3.164634     -1.016603
  C      -3.762153      2.517407     -1.805495
  C      -5.068196      2.453162     -1.034231
  O      -4.923419      1.704979      0.204168
  C      -4.985634      0.332501      0.065402
  O      -5.271893     -0.251084     -1.000092
  N      -4.704582     -0.261831      1.266384
  C      -4.561420     -1.694697      1.445045
  C      -3.090941     -2.206433      1.501032
  C      -2.412887     -1.943451      0.131634
  C      -0.883595     -2.070613      0.223592
  C      -0.293566     -0.913042      1.072333
  C      -1.354913     -0.345635      2.042802
  C      -2.271961     -1.442980      2.597582
  C      -9.662165      0.241152     10.507873
  C      -9.561432     -1.147025      9.838689
  C      -8.353553     -1.210286      8.916868
  O      -8.329834     -2.553626      8.328256
  C      -7.313632     -2.761662      7.435501
  O      -6.475707     -1.875547      7.122815
  N      -7.377818     -4.049750      6.961949
  C      -6.446576     -4.587953      5.987535
  C      -6.921433     -4.568768      4.500959
  C      -8.214159     -5.422766      4.393357
  C      -9.037402     -5.089842      3.140320
  C      -9.629474     -3.667624      3.247646
  C      -8.743787     -2.765106      4.137938
  C      -7.260268     -3.129048      4.006963
  C      -2.298273      1.869546     10.430580
  C      -2.702397      0.986989      9.241209
  C      -1.641032     -0.056611      8.949341
  O      -2.118501     -0.861830      7.854827
  C      -1.269147     -1.851782      7.440949
  O      -0.186249     -2.041317      7.919916
  N      -1.820347     -2.565081      6.447258
  C      -1.088547     -3.628054      5.797583
  C      -1.637768     -5.076837      5.898422
  C      -2.251163     -5.330114      7.295020
  C      -1.249583     -5.245070      8.463908
  C       0.114047     -5.913164      8.145710
  C       0.023149     -6.815582      6.914559
  C      -0.383426     -6.006643      5.670145
  H      -2.886752      4.201564     -0.727240
  H      -1.709815      3.201151     -1.610490
  H      -2.411324      2.602365     -0.094378
  H      -3.482802      1.491895     -2.115487
  H      -3.956470      3.084548     -2.734714
  H      -5.860368      1.995790     -1.645770
  H      -5.390649      3.458257     -0.710429
  H      -4.470397      0.355142      2.052688
  H      -5.088047     -2.183775      0.611218
  H      -5.051619     -1.981700      2.388184
  H      -2.841923     -2.582165     -0.657515
  H      -2.665544     -0.914274     -0.170623
  H      -0.431194     -2.086714     -0.787992
  H      -0.630203     -3.035492      0.695649
  H       0.582759     -1.276751      1.648530
  H       0.080829     -0.106970      0.410352
  H      -1.966997      0.416756      1.526284
  H      -0.860649      0.176746      2.883484
  H      -1.651099     -2.187737      3.120678
  H      -2.947899     -1.024612      3.365076
  H      -9.762704      1.056443      9.751742
  H      -8.755058      0.463526     11.125626
  H     -10.542219      0.286018     11.168781
  H     -10.491007     -1.365338      9.248373
  H      -9.471877     -1.950874     10.612361
  H      -7.395510     -1.035780      9.477834
  H      -8.419114     -0.445298      8.102882
  H      -8.130056     -4.641254      7.322371
  H      -6.220871     -5.635319      6.268720
  H      -5.508160     -4.014549      6.067197
  H      -7.985355     -6.494743      4.470635
  H      -8.836210     -5.192652      5.275828
  H      -9.837847     -5.833891      2.993407
  H      -8.391587     -5.150531      2.248130
  H      -9.722012     -3.227108      2.235834
  H     -10.653242     -3.716178      3.665030
  H      -9.054733     -2.853403      5.195181
  H      -8.884992     -1.707339      3.864510
  H      -6.639179     -2.388601      4.532120
  H      -6.973468     -3.075646      2.940551
  H      -3.077428      2.616923     10.636558
  H      -1.346804      2.413452     10.232861
  H      -2.154509      1.268622     11.355058
  H      -3.667022      0.476290      9.452755
  H      -2.860301      1.602124      8.330570
  H      -1.456619     -0.701801      9.825495
  H      -0.678891      0.409172      8.672671
  H      -2.694096     -2.191694      6.056723
  H      -0.095212     -3.618420      6.269816
  H      -0.944568     -3.405183      4.723598
  H      -3.071219     -4.608966      7.442686
  H      -2.714857     -6.328899      7.290249
  H      -1.079494     -4.194147      8.734060
  H      -1.712055     -5.725543      9.346629
  H       0.477930     -6.484164      9.019171
  H       0.871766     -5.133997      7.948416
  H      -0.713919     -7.619922      7.098469
  H       0.991368     -7.315467      6.731153
  H      -0.569145     -6.677956      4.818581
  H       0.473902     -5.377115      5.360435
  N      -4.150396     -2.859420      4.507642
  N      -4.258319     -1.771573      5.125826
  H      -5.083761     -1.744067      5.772697
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.071644703325
  N      -3.157358     -3.653386      1.877975
  C      -3.029352     -4.616781      0.779048
  C      -2.686286     -5.984229      1.335030
  N      -3.586778     -6.326930      2.456691
  C      -4.947863     -6.660236      2.000061
  C      -5.949619     -6.428747      3.111837
  N      -5.766035     -5.090909      3.697739
  Mo     -3.887804     -4.372327      3.617611
  N      -2.635447     -5.371404      4.838772
  C      -3.039977     -6.792300      4.809856
  C      -3.010398     -7.331730      3.384096
  H      -4.046734     -6.930384      5.244430
  H      -2.368143     -7.413902      5.421335
  H      -3.554298     -8.286661      3.299468
  H      -1.968399     -7.512327      3.088399
  H      -6.946021     -6.544474      2.663975
  H      -5.860058     -7.228739      3.873812
  H      -5.190306     -5.988011      1.165474
  H      -4.996202     -7.702849      1.631308
  H      -2.212641     -4.354396      0.089568
  H      -3.945562     -4.661550      0.155034
  H      -1.668749     -5.944077      1.746400
  H      -2.716847     -6.760043      0.545195
  C      -2.677427      3.132363     -1.077223
  C      -3.806084      2.491250     -1.856504
  C      -5.110074      2.423566     -1.081348
  O      -4.961425      1.677332      0.162923
  C      -4.993652      0.311696      0.053085
  O      -5.228937     -0.280222     -0.974555
  N      -4.722453     -0.263376      1.259362
  C      -4.554542     -1.692862      1.452932
  C      -3.079316     -2.199744      1.515384
  C      -2.401835     -1.940010      0.141873
  C      -0.869998     -2.063908      0.222715
  C      -0.273849     -0.901029      1.063629
  C      -1.336668     -0.332015      2.043427
  C      -2.252070     -1.431488      2.612400
  C      -9.629830      0.177242     10.580972
  C      -9.538631     -1.162298      9.871397
  C      -8.331762     -1.238836      8.961938
  O      -8.317215     -2.537920      8.336388
  C      -7.298578     -2.759067      7.452007
  O      -6.446119     -1.926874      7.178608
  N      -7.379637     -4.018629      6.949947
  C      -6.454314     -4.573000      5.977530
  C      -6.912961     -4.540829      4.490901
  C      -8.213855     -5.373127      4.372084
  C      -9.018392     -5.026820      3.118977
  C      -9.587573     -3.596117      3.228541
  C      -8.698868     -2.707028      4.124683
  C      -7.227240     -3.095806      3.999547
  C      -2.373896      1.883340     10.379147
  C      -2.757127      0.972553      9.229125
  C      -1.673203     -0.053070      8.946108
  O      -2.128168     -0.880120      7.874115
  C      -1.257270     -1.874709      7.498599
  O      -0.163152     -2.074132      8.039488
  N      -1.801833     -2.577054      6.480057
  C      -1.071605     -3.641497      5.829061
  C      -1.636923     -5.089145      5.913358
  C      -2.257681     -5.350955      7.305247
  C      -1.255592     -5.279885      8.475302
  C       0.101442     -5.949621      8.150023
  C       0.011539     -6.843824      6.910715
  C      -0.389150     -6.024559      5.679679
  H      -2.934737      4.153543     -0.784582
  H      -1.760962      3.168718     -1.678658
  H      -2.455244      2.562829     -0.155116
  H      -3.526240      1.480827     -2.170359
  H      -4.006411      3.060964     -2.786721
  H      -5.895531      1.966209     -1.688147
  H      -5.433701      3.423090     -0.755009
  H      -4.518431      0.354965      2.018190
  H      -5.068659     -2.193729      0.621505
  H      -5.049395     -1.978064      2.390048
  H      -2.840267     -2.585106     -0.643133
  H      -2.654236     -0.913646     -0.165299
  H      -0.422853     -2.080137     -0.794174
  H      -0.612971     -3.027802      0.695220
  H       0.612983     -1.263331      1.639297
  H       0.095933     -0.092736      0.391915
  H      -1.956311      0.433443      1.525363
  H      -0.832845      0.195555      2.884030
  H      -1.623632     -2.178521      3.138206
  H      -2.929039     -1.008563      3.389145
  H      -9.697295      0.991777      9.868694
  H      -8.754723      0.349239     11.197283
  H     -10.510583      0.230107     11.231694
  H     -10.435610     -1.332212      9.282298
  H      -9.482746     -1.963975     10.602758
  H      -7.404811     -1.109193      9.515929
  H      -8.366498     -0.476199      8.188928
  H      -8.146530     -4.585220      7.291137
  H      -6.257036     -5.621289      6.246940
  H      -5.512273     -4.028309      6.071277
  H      -8.002206     -6.449409      4.446849
  H      -8.837216     -5.133573      5.249698
  H      -9.827374     -5.757477      2.965433
  H      -8.367703     -5.097968      2.233044
  H      -9.666018     -3.154312      2.219699
  H     -10.610065     -3.627502      3.637372
  H      -9.015644     -2.792122      5.178844
  H      -8.823103     -1.644551      3.856285
  H      -6.602626     -2.364350      4.529058
  H      -6.932822     -3.048070      2.939441
  H      -3.165657      2.618260     10.585320
  H      -1.456207      2.434500     10.159194
  H      -2.202400      1.309818     11.293933
  H      -3.694041      0.450700      9.455911
  H      -2.939238      1.561076      8.325238
  H      -1.473568     -0.676738      9.821668
  H      -0.731622      0.420010      8.659951
  H      -2.675899     -2.188477      6.064329
  H      -0.078658     -3.646191      6.310273
  H      -0.918433     -3.408880      4.753764
  H      -3.073051     -4.627546      7.459413
  H      -2.726023     -6.347525      7.289972
  H      -1.078105     -4.233636      8.756994
  H      -1.718012     -5.765922      9.350383
  H       0.460263     -6.524845      9.013405
  H       0.857582     -5.173494      7.961220
  H      -0.724230     -7.646892      7.086701
  H       0.976164     -7.343406      6.721273
  H      -0.574335     -6.685697      4.822293
  H       0.467811     -5.398534      5.380754
  N      -4.152110     -2.844463      4.505040
  N      -4.253631     -1.731158      5.100955
  H      -5.083234     -1.680889      5.748079
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.072198971995
  N      -3.187473     -3.630403      1.894656
  C      -3.069211     -4.579127      0.785887
  C      -2.718895     -5.951699      1.320489
  N      -3.607277     -6.306426      2.444536
  C      -4.972381     -6.634312      1.997466
  C      -5.963393     -6.418090      3.121903
  N      -5.775916     -5.090113      3.720317
  Mo     -3.900659     -4.368680      3.632714
  N      -2.634269     -5.378797      4.822361
  C      -3.029725     -6.800561      4.786714
  C      -3.015680     -7.321341      3.353748
  H      -4.031094     -6.950772      5.234121
  H      -2.346075     -7.426073      5.383366
  H      -3.556191     -8.278275      3.267111
  H      -1.975919     -7.492708      3.040872
  H      -6.964892     -6.529228      2.682730
  H      -5.865411     -7.225766      3.873430
  H      -5.224495     -5.952483      1.174104
  H      -5.024046     -7.669949      1.617197
  H      -2.258664     -4.308882      0.095697
  H      -3.989077     -4.614517      0.168613
  H      -1.698236     -5.916675      1.722997
  H      -2.756182     -6.716502      0.523647
  C      -2.521460      3.113408     -1.075748
  C      -3.672074      2.448327     -1.831028
  C      -4.979898      2.403224     -1.056333
  O      -4.852604      1.690228      0.185780
  C      -4.942409      0.330185      0.085970
  O      -5.236395     -0.273079     -0.929056
  N      -4.672001     -0.228143      1.277800
  C      -4.558096     -1.656254      1.472522
  C      -3.099777     -2.183278      1.526092
  C      -2.427546     -1.942680      0.165166
  C      -0.916461     -2.087007      0.257749
  C      -0.323079     -0.939290      1.088800
  C      -1.356500     -0.345218      2.042775
  C      -2.276135     -1.425501      2.600452
  C      -9.674152      0.156319     10.527324
  C      -9.559231     -1.218451      9.866459
  C      -8.355604     -1.277479      8.950456
  O      -8.318473     -2.601136      8.363622
  C      -7.302149     -2.812681      7.484793
  O      -6.468169     -1.976339      7.202929
  N      -7.369048     -4.066905      6.992378
  C      -6.441139     -4.601583      6.012596
  C      -6.917155     -4.557434      4.532312
  C      -8.214741     -5.394921      4.415132
  C      -9.032867     -5.035208      3.173115
  C      -9.609806     -3.611098      3.303842
  C      -8.722571     -2.734695      4.201759
  C      -7.245563     -3.111702      4.062639
  C      -2.410420      1.944443     10.359415
  C      -2.782246      1.023055      9.184427
  C      -1.703833     -0.010884      8.925836
  O      -2.154735     -0.853876      7.825220
  C      -1.279410     -1.839397      7.447276
  O      -0.167198     -2.005325      7.994802
  N      -1.831236     -2.571053      6.432157
  C      -1.100599     -3.626188      5.777429
  C      -1.637619     -5.083378      5.874728
  C      -2.232079     -5.343711      7.263179
  C      -1.227352     -5.256645      8.410349
  C       0.123368     -5.913034      8.073216
  C       0.028227     -6.813839      6.845494
  C      -0.392065     -6.005456      5.629748
  H      -2.760762      4.150612     -0.814104
  H      -1.603325      3.127780     -1.679399
  H      -2.303226      2.578011     -0.147902
  H      -3.407997      1.422829     -2.111579
  H      -3.866524      2.989742     -2.764302
  H      -5.775133      1.934326     -1.645769
  H      -5.288353      3.406828     -0.756869
  H      -4.424846      0.394729      2.038723
  H      -5.094256     -2.146926      0.648875
  H      -5.051826     -1.920116      2.413389
  H      -2.864279     -2.577461     -0.607768
  H      -2.666575     -0.916669     -0.146072
  H      -0.468357     -2.115640     -0.736371
  H      -0.673401     -3.048651      0.734357
  H       0.529969     -1.306671      1.654099
  H       0.053571     -0.152799      0.435601
  H      -1.946756      0.417478      1.525094
  H      -0.860246      0.171509      2.868073
  H      -1.665405     -2.172788      3.120908
  H      -2.935002     -1.000509      3.355605
  H      -9.778732      0.958119      9.770234
  H      -8.784892      0.387367     11.141345
  H     -10.552358      0.195780     11.183864
  H     -10.468402     -1.441778      9.280643
  H      -9.469448     -2.009194     10.635749
  H      -7.421201     -1.099121      9.505226
  H      -8.419152     -0.527680      8.142251
  H      -8.125765     -4.642249      7.337787
  H      -6.228266     -5.648749      6.274512
  H      -5.504614     -4.044514      6.100121
  H      -7.995180     -6.469084      4.476417
  H      -8.832957     -5.172787      5.298402
  H      -9.839915     -5.766627      3.015858
  H      -8.387480     -5.090207      2.281174
  H      -9.697756     -3.156888      2.308795
  H     -10.626788     -3.654389      3.717378
  H      -9.030291     -2.836508      5.250765
  H      -8.854932     -1.673507      3.946478
  H      -6.620963     -2.390602      4.595139
  H      -6.961156     -3.045259      3.003316
  H      -3.197303      2.687262     10.544879
  H      -1.474769      2.495995     10.158058
  H      -2.268712      1.366993     11.293487
  H      -3.733152      0.496176      9.390763
  H      -2.937936      1.618614      8.261226
  H      -1.525815     -0.637608      9.828581
  H      -0.740865      0.474451      8.653789
  H      -2.703307     -2.209396      6.038288
  H      -0.112461     -3.612100      6.235025
  H      -0.973128     -3.397199      4.713323
  H      -3.049370     -4.631186      7.426145
  H      -2.684740     -6.344024      7.254624
  H      -1.062893     -4.208493      8.686841
  H      -1.669508     -5.741384      9.282676
  H       0.496815     -6.480993      8.929196
  H       0.866177     -5.128584      7.876441
  H      -0.693594     -7.621511      7.029782
  H       0.987057     -7.304642      6.647440
  H      -0.576505     -6.674805      4.783365
  H       0.443394     -5.375285      5.319978
  N      -4.158103     -2.870350      4.554288
  N      -4.260889     -1.806743      5.186002
  H      -5.068820     -1.800521      5.822712
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.070710901370
  N      -3.168224     -3.640422      1.875068
  C      -3.049121     -4.597188      0.770407
  C      -2.702725     -5.967398      1.315174
  N      -3.595726     -6.314852      2.438408
  C      -4.957832     -6.646302      1.985878
  C      -5.952931     -6.421831      3.104181
  N      -5.768352     -5.088092      3.696031
  Mo     -3.892198     -4.368754      3.612345
  N      -2.639550     -5.372474      4.824191
  C      -3.039684     -6.793911      4.788351
  C      -3.011534     -7.324139      3.358973
  H      -4.047580     -6.934336      5.219413
  H      -2.370390     -7.420598      5.398344
  H      -3.552779     -8.279348      3.274895
  H      -1.972582     -7.500466      3.053721
  H      -6.952213     -6.535891      2.659374
  H      -5.860441     -7.226881      3.861339
  H      -5.202832     -5.968731      1.156495
  H      -5.009446     -7.685323      1.611807
  H      -2.234012     -4.333879      0.080076
  H      -3.967406     -4.635931      0.149701
  H      -1.684217     -5.929384      1.721125
  H      -2.737137     -6.738135      0.523472
  C      -2.568996      3.135057     -1.067604
  C      -3.760221      2.497255     -1.816019
  C      -5.051420      2.457562     -0.986495
  O      -4.874642      1.720177      0.252443
  C      -4.963415      0.353646      0.110395
  O      -5.296618     -0.226340     -0.954255
  N      -4.662421     -0.240035      1.300411
  C      -4.543808     -1.672184      1.473397
  C      -3.082970     -2.194828      1.506802
  C      -2.422479     -1.946073      0.141550
  C      -0.907654     -2.081930      0.227435
  C      -0.311651     -0.930576      1.061963
  C      -1.346281     -0.349439      2.022952
  C      -2.256548     -1.436861      2.579919
  C      -9.600663      0.157447     10.584376
  C      -9.526194     -1.189584      9.873377
  C      -8.318436     -1.266819      8.957354
  O      -8.315337     -2.572826      8.334836
  C      -7.306557     -2.778124      7.437782
  O      -6.469836     -1.909711      7.129332
  N      -7.375893     -4.044612      6.954910
  C      -6.446598     -4.581708      5.977355
  C      -6.917962     -4.556758      4.495188
  C      -8.202887     -5.408574      4.378741
  C      -9.020427     -5.070484      3.131011
  C      -9.616619     -3.651849      3.245335
  C      -8.744131     -2.758096      4.138986
  C      -7.261454     -3.120098      4.010064
  C      -2.370398      1.932652     10.316853
  C      -2.756167      1.019132      9.166991
  C      -1.680506     -0.018836      8.903188
  O      -2.145986     -0.849614      7.826928
  C      -1.283765     -1.845884      7.444971
  O      -0.188154     -2.033816      7.960441
  N      -1.834232     -2.566440      6.440305
  C      -1.092000     -3.632133      5.805749
  C      -1.645736     -5.082340      5.902703
  C      -2.282205     -5.339989      7.299477
  C      -1.289121     -5.260232      8.492364
  C       0.091576     -5.928528      8.196224
  C       0.013034     -6.825687      6.953782
  C      -0.380330     -6.010439      5.687247
  H      -2.802762      4.179432     -0.766021
  H      -1.664280      3.154884     -1.706219
  H      -2.316629      2.578216     -0.150149
  H      -3.505931      1.464128     -2.137654
  H      -3.986804      3.061965     -2.740931
  H      -5.882754      2.006586     -1.568443
  H      -5.348934      3.467251     -0.652952
  H      -4.397810      0.373254      2.087872
  H      -5.094067     -2.154534      0.650572
  H      -5.020114     -1.950631      2.424472
  H      -2.856508     -2.581404     -0.632738
  H      -2.670188     -0.919022     -0.165464
  H      -0.465397     -2.105551     -0.771775
  H      -0.659825     -3.044786      0.701546
  H       0.548390     -1.296059      1.626803
  H       0.061328     -0.137059      0.405541
  H      -1.945193      0.409949      1.511932
  H      -0.850596      0.165892      2.848159
  H      -1.639771     -2.179438      3.093194
  H      -2.913361     -1.019721      3.338979
  H      -9.666737      0.984172      9.865693
  H      -8.707558      0.326310     11.203191
  H     -10.482066      0.214039     11.239277
  H     -10.442110     -1.355124      9.284150
  H      -9.469355     -2.004840     10.608548
  H      -7.375877     -1.137459      9.515031
  H      -8.355365     -0.492770      8.174741
  H      -8.126086     -4.628514      7.315031
  H      -6.223787     -5.626050      6.254007
  H      -5.509754     -4.015230      6.056841
  H      -7.969684     -6.478338      4.449413
  H      -8.827687     -5.184886      5.256655
  H      -9.815677     -5.811660      2.978322
  H      -8.372361     -5.127343      2.242571
  H      -9.704595     -3.209172      2.245078
  H     -10.636521     -3.701460      3.655695
  H      -9.057587     -2.851677      5.185957
  H      -8.888664     -1.703222      3.873067
  H      -6.648549     -2.387647      4.534972
  H      -6.974202     -3.062828      2.951075
  H      -3.160634      2.674580     10.504351
  H      -1.437375      2.472957     10.102432
  H      -2.211356      1.363537     11.244745
  H      -3.704201      0.512634      9.391114
  H      -2.926516      1.605152      8.250733
  H      -1.488253     -0.641619      9.793129
  H      -0.723078      0.448544      8.619054
  H      -2.704095     -2.190675      6.028372
  H      -0.103955     -3.623391      6.292878
  H      -0.932793     -3.410175      4.732746
  H      -3.110357     -4.618882      7.433955
  H      -2.751100     -6.339936      7.289761
  H      -1.120314     -4.209075      8.766867
  H      -1.771162     -5.747276      9.374397
  H       0.443664     -6.507759      9.087010
  H       0.866492     -5.144477      8.009329
  H      -0.739247     -7.635279      7.130822
  H       0.992805     -7.325287      6.785711
  H      -0.563442     -6.681196      4.822528
  H       0.494293     -5.375235      5.383067
  N      -4.146562     -2.865408      4.522795
  N      -4.251075     -1.803952      5.154720
  H      -5.070148     -1.797303      5.791112
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.072366386092
  N      -3.167074     -3.656745      1.868437
  C      -3.039323     -4.623602      0.770324
  C      -2.691755     -5.988959      1.332359
  N      -3.589249     -6.331896      2.461476
  C      -4.954198     -6.674462      2.009529
  C      -5.953089     -6.442568      3.125704
  N      -5.770634     -5.099567      3.705323
  Mo     -3.892561     -4.373519      3.616295
  N      -2.629833     -5.363226      4.836621
  C      -3.029590     -6.786832      4.817543
  C      -3.003633     -7.332006      3.393669
  H      -4.035172     -6.927878      5.256822
  H      -2.351623     -7.403959      5.429492
  H      -3.544150     -8.291681      3.316007
  H      -1.960575     -7.508496      3.095127
  H      -6.953267     -6.564809      2.679868
  H      -5.858231     -7.240178      3.893767
  H      -5.202100     -6.006211      1.170336
  H      -5.001238     -7.719466      1.645651
  H      -2.221608     -4.360818      0.076179
  H      -3.958934     -4.673598      0.145648
  H      -1.671202     -5.944018      1.742113
  H      -2.722616     -6.767810      0.544446
  C      -2.640505      3.125720     -1.075804
  C      -3.778087      2.476931     -1.855627
  C      -5.085010      2.420563     -1.088777
  O      -4.945101      1.679917      0.153106
  C      -4.989652      0.306581      0.035729
  O      -5.239741     -0.289551     -1.005917
  N      -4.722395     -0.271219      1.242580
  C      -4.565850     -1.700333      1.439408
  C      -3.093048     -2.205194      1.504013
  C      -2.415514     -1.941414      0.130494
  C      -0.881776     -2.057385      0.213536
  C      -0.292523     -0.893307      1.058225
  C      -1.358564     -0.334647      2.038950
  C      -2.270291     -1.439178      2.602576
  C      -9.637093      0.241263     10.552511
  C      -9.559051     -1.123555      9.856571
  C      -8.349170     -1.208006      8.941175
  O      -8.342210     -2.529601      8.329119
  C      -7.321241     -2.752684      7.444404
  O      -6.464859     -1.895397      7.157956
  N      -7.398884     -4.028645      6.954171
  C      -6.466535     -4.581114      5.987474
  C      -6.923173     -4.556373      4.496569
  C      -8.220929     -5.399297      4.374994
  C      -9.026043     -5.059842      3.114207
  C      -9.605929     -3.631947      3.215692
  C      -8.724270     -2.735717      4.116233
  C      -7.244676     -3.113187      4.000248
  C      -2.341172      1.843207     10.504010
  C      -2.731918      0.946574      9.326719
  C      -1.657624     -0.069853      8.998698
  O      -2.121829     -0.882810      7.907078
  C      -1.263836     -1.864861      7.491191
  O      -0.179278     -2.056001      7.989723
  N      -1.813828     -2.568935      6.471787
  C      -1.079815     -3.621925      5.809018
  C      -1.630234     -5.072944      5.899200
  C      -2.231822     -5.334425      7.292585
  C      -1.224678     -5.252822      8.447461
  C       0.126429     -5.914901      8.109513
  C       0.030328     -6.814398      6.878603
  C      -0.385166     -6.002215      5.657038
  H      -2.890774      4.163584     -0.791888
  H      -1.721476      3.152440     -1.669729
  H      -2.425942      2.567333     -0.152236
  H      -3.504629      1.450796     -2.160409
  H      -3.969991      3.038721     -2.786598
  H      -5.875199      1.959345     -1.695777
  H      -5.403665      3.429958     -0.771106
  H      -4.510908      0.352291      2.010290
  H      -5.080257     -2.201266      0.609671
  H      -5.061379     -1.983090      2.377162
  H      -2.848256     -2.586184     -0.656419
  H      -2.673462     -0.914688     -0.175407
  H      -0.433905     -2.068254     -0.804430
  H      -0.618338     -3.021708      0.683940
  H       0.599021     -1.250174      1.632985
  H       0.072321     -0.080429      0.385813
  H      -1.981401      0.426839      1.523460
  H      -0.859089      0.191718      2.880219
  H      -1.639762     -2.184535      3.123503
  H      -2.947810     -1.024215      3.379200
  H      -9.708495      1.060883      9.819347
  H      -8.742113      0.424493     11.172723
  H     -10.518613      0.301125     11.209661
  H     -10.475691     -1.303206      9.262724
  H      -9.500174     -1.931017     10.608272
  H      -7.404291     -1.068370      9.502163
  H      -8.387385     -0.441399      8.147782
  H      -8.164238     -4.603660      7.299693
  H      -6.261541     -5.630736      6.266002
  H      -5.523831     -4.025710      6.080433
  H      -8.002085     -6.473830      4.454321
  H      -8.850587     -5.162766      5.250445
  H      -9.831462     -5.796632      2.959483
  H      -8.371173     -5.128203      2.229417
  H      -9.682513     -3.190810      2.202690
  H     -10.634279     -3.670617      3.620308
  H      -9.046436     -2.822244      5.170907
  H      -8.853768     -1.675319      3.843763
  H      -6.624446     -2.376307      4.533188
  H      -6.945545     -3.062874      2.937349
  H      -3.127972      2.570343     10.739761
  H      -1.425837      2.409575     10.290125
  H      -2.163333      1.251087     11.402818
  H      -3.664189      0.411015      9.552180
  H      -2.921516      1.552747      8.439895
  H      -1.450631     -0.712027      9.853754
  H      -0.722031      0.418272      8.714126
  H      -2.692210     -2.192123      6.071124
  H      -0.084176     -3.615149      6.279550
  H      -0.940728     -3.387531      4.735788
  H      -3.047594     -4.616916      7.453862
  H      -2.690950     -6.334507      7.282167
  H      -1.052283     -4.204471      8.725628
  H      -1.673544     -5.738148      9.324644
  H       0.497896     -6.483575      8.966450
  H       0.871313     -5.135229      7.912028
  H      -0.693901     -7.620222      7.061279
  H       0.991135     -7.308168      6.680217
  H      -0.570584     -6.666951      4.807633
  H       0.460195     -5.373605      5.350999
  N      -4.152523     -2.844756      4.503169
  N      -4.258624     -1.735072      5.108478
  H      -5.084990     -1.693298      5.757437
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.071141924776
  N      -3.166228     -3.643250      1.893448
  C      -3.041863     -4.595461      0.789241
  C      -2.694035     -5.966563      1.329627
  N      -3.587490     -6.316312      2.448797
  C      -4.947603     -6.643975      1.995613
  C      -5.945365     -6.421924      3.110366
  N      -5.762767     -5.092455      3.706493
  Mo     -3.887924     -4.375020      3.628864
  N      -2.632901     -5.382062      4.835403
  C      -3.032157     -6.803725      4.794360
  C      -3.003583     -7.327194      3.363484
  H      -4.037161     -6.949772      5.231606
  H      -2.356918     -7.429636      5.397309
  H      -3.541805     -8.284525      3.272653
  H      -1.961306     -7.498627      3.060709
  H      -6.941623     -6.532850      2.666632
  H      -5.852206     -7.227330      3.862071
  H      -5.193553     -5.965174      1.170002
  H      -4.996178     -7.681303      1.618870
  H      -2.229943     -4.328203      0.102501
  H      -3.957853     -4.633202      0.169491
  H      -1.676140     -5.931328      1.735632
  H      -2.727620     -6.734407      0.535609
  C      -2.620984      3.134583     -1.067922
  C      -3.776849      2.496498     -1.822081
  C      -5.069993      2.441488     -1.024188
  O      -4.910396      1.702061      0.214315
  C      -4.986505      0.339375      0.106243
  O      -5.281915     -0.254824     -0.907449
  N      -4.686931     -0.230208      1.303357
  C      -4.550066     -1.663612      1.486249
  C      -3.082740     -2.191192      1.529824
  C      -2.418341     -1.938695      0.157463
  C      -0.895236     -2.076112      0.230904
  C      -0.294551     -0.926741      1.065280
  C      -1.334192     -0.342878      2.041341
  C      -2.244617     -1.435249      2.611202
  C      -9.665612      0.161461     10.521602
  C      -9.545798     -1.204928      9.854949
  C      -8.345246     -1.265966      8.940153
  O      -8.306236     -2.582103      8.346020
  C      -7.286924     -2.806968      7.473088
  O      -6.446370     -1.996445      7.210555
  N      -7.360534     -4.050358      6.965918
  C      -6.437338     -4.596034      5.988443
  C      -6.904280     -4.551138      4.511513
  C      -8.202055     -5.379402      4.395875
  C      -9.013941     -5.022476      3.157153
  C      -9.580849     -3.594202      3.282410
  C      -8.694352     -2.718855      4.176627
  C      -7.225925     -3.106995      4.039045
  C      -2.377164      1.926171     10.286914
  C      -2.756044      1.021605      9.113780
  C      -1.686094     -0.038688      8.909225
  O      -2.139063     -0.862172      7.815964
  C      -1.270352     -1.865703      7.462756
  O      -0.175165     -2.058278      8.010218
  N      -1.813506     -2.581426      6.467692
  C      -1.087380     -3.646491      5.819508
  C      -1.643870     -5.096144      5.907799
  C      -2.264039     -5.347501      7.292865
  C      -1.269976     -5.273077      8.456919
  C       0.083390     -5.947239      8.138261
  C      -0.001207     -6.846152      6.906875
  C      -0.396796     -6.031291      5.680810
  H      -2.859916      4.159606     -0.774470
  H      -1.713938      3.159212     -1.687435
  H      -2.386189      2.571053     -0.149401
  H      -3.514873      1.482321     -2.134097
  H      -3.989270      3.059927     -2.748352
  H      -5.873166      1.989528     -1.612736
  H      -5.376060      3.441805     -0.694435
  H      -4.444331      0.383983      2.060708
  H      -5.084685     -2.151077      0.658196
  H      -5.039063     -1.938345      2.428475
  H      -2.861592     -2.577260     -0.619497
  H      -2.667199     -0.912097     -0.148247
  H      -0.455874     -2.095361     -0.778576
  H      -0.640355     -3.040813      0.699470
  H       0.577692     -1.299394      1.627462
  H       0.075399     -0.129100      0.405957
  H      -1.942881      0.424840      1.528221
  H      -0.827802      0.178691      2.871635
  H      -1.616348     -2.189250      3.122847
  H      -2.904552     -1.013593      3.390221
  H      -9.769169      0.958143      9.773305
  H      -8.784641      0.388195     11.130524
  H     -10.541250      0.201577     11.177290
  H     -10.446168     -1.423502      9.272753
  H      -9.457986     -1.990434     10.616375
  H      -7.418353     -1.093697      9.490755
  H      -8.406355     -0.519891      8.142310
  H      -8.119416     -4.612802      7.304476
  H      -6.239116     -5.640937      6.245027
  H      -5.500556     -4.055698      6.080799
  H      -7.988102     -6.453990      4.459274
  H      -8.818109     -5.148055      5.277315
  H      -9.823252     -5.747792      3.004933
  H      -8.371261     -5.088955      2.267483
  H      -9.662353     -3.145789      2.286594
  H     -10.596264     -3.625399      3.693064
  H      -9.005809     -2.812044      5.223982
  H      -8.821580     -1.657340      3.919203
  H      -6.602068     -2.386081      4.567555
  H      -6.939752     -3.049640      2.984907
  H      -3.156848      2.690260     10.432381
  H      -1.408548      2.443967     10.103443
  H      -2.270348      1.348293     11.242812
  H      -3.739227      0.527481      9.301170
  H      -2.878047      1.617406      8.170280
  H      -1.540692     -0.663004      9.827700
  H      -0.698979      0.409299      8.656310
  H      -2.678801     -2.200496      6.065879
  H      -0.101603     -3.648333      6.292689
  H      -0.939996     -3.415627      4.752430
  H      -3.077787     -4.622958      7.442726
  H      -2.731435     -6.340071      7.282693
  H      -1.097595     -4.226636      8.732029
  H      -1.729870     -5.750908      9.327965
  H       0.437338     -6.520321      9.001495
  H       0.838853     -5.174668      7.950083
  H      -0.735868     -7.643909      7.081820
  H       0.960980     -7.346035      6.722770
  H      -0.578370     -6.694185      4.830685
  H       0.452941     -5.411063      5.383238
  N      -4.152988     -2.860230      4.527800
  N      -4.262815     -1.766664      5.133484
  H      -5.082330     -1.734192      5.773196
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.070399411318
  N      -3.180670     -3.635601      1.889187
  C      -3.065875     -4.583146      0.777359
  C      -2.717102     -5.957360      1.308523
  N      -3.604796     -6.312427      2.433929
  C      -4.970419     -6.640425      1.987796
  C      -5.961713     -6.422838      3.112705
  N      -5.774682     -5.093833      3.709075
  Mo     -3.897290     -4.375574      3.623298
  N      -2.634801     -5.388349      4.815024
  C      -3.029737     -6.809811      4.774998
  C      -3.012400     -7.327968      3.341074
  H      -4.033897     -6.958726      5.216049
  H      -2.352021     -7.438354      5.374873
  H      -3.551396     -8.284355      3.252938
  H      -1.973535     -7.497532      3.027242
  H      -6.963474     -6.534489      2.672515
  H      -5.865384     -7.229873      3.865554
  H      -5.222476     -5.959263      1.163979
  H      -5.022050     -7.676172      1.608289
  H      -2.255285     -4.313556      0.086247
  H      -3.986817     -4.615789      0.161476
  H      -1.696050     -5.923939      1.709068
  H      -2.756813     -6.721258      0.510802
  C      -2.544127      3.155105     -1.010925
  C      -3.676030      2.491283     -1.773118
  C      -4.977845      2.424831     -1.004829
  O      -4.850776      1.701665      0.229541
  C      -4.936223      0.342731      0.118540
  O      -5.234181     -0.251169     -0.904075
  N      -4.658899     -0.227667      1.303054
  C      -4.547528     -1.657385      1.485115
  C      -3.091441     -2.187029      1.526815
  C      -2.429729     -1.938709      0.163489
  C      -0.918610     -2.081438      0.245972
  C      -0.320198     -0.939392      1.081768
  C      -1.346686     -0.352305      2.043672
  C      -2.260299     -1.437915      2.598556
  C      -9.637173      0.164562     10.542188
  C      -9.538847     -1.202330      9.864600
  C      -8.331211     -1.268772      8.952532
  O      -8.307835     -2.589838      8.357541
  C      -7.295753     -2.792766      7.467533
  O      -6.463770     -1.927797      7.162704
  N      -7.362647     -4.062300      6.987346
  C      -6.433246     -4.596779      6.006968
  C      -6.917199     -4.563799      4.522839
  C      -8.213263     -5.413972      4.413762
  C      -9.043285     -5.066883      3.168293
  C      -9.630929     -3.645579      3.291745
  C      -8.741820     -2.756815      4.186412
  C      -7.256794     -3.120447      4.044556
  C      -2.421829      1.997528     10.252451
  C      -2.793438      1.049397      9.125792
  C      -1.711123      0.018189      8.866288
  O      -2.160194     -0.848339      7.801881
  C      -1.275835     -1.838651      7.440997
  O      -0.152651     -2.000531      8.007010
  N      -1.832323     -2.582764      6.425720
  C      -1.094678     -3.641392      5.781737
  C      -1.639239     -5.096569      5.880438
  C      -2.256683     -5.358357      7.272234
  C      -1.256634     -5.279411      8.444158
  C       0.108062     -5.942166      8.128635
  C       0.019632     -6.838139      6.891029
  C      -0.385805     -6.020919      5.650497
  H      -2.796722      4.184449     -0.741642
  H      -1.630155      3.189510     -1.608788
  H      -2.325299      2.608940     -0.089688
  H      -3.402019      1.472992     -2.060258
  H      -3.870675      3.043068     -2.699789
  H      -5.762778      1.956832     -1.596685
  H      -5.293421      3.420737     -0.703292
  H      -4.405249      0.389681      2.071810
  H      -5.088593     -2.140269      0.660172
  H      -5.035890     -1.929007      2.427314
  H      -2.869814     -2.570593     -0.608525
  H      -2.673079     -0.911084     -0.141302
  H      -0.477761     -2.103362     -0.750521
  H      -0.672096     -3.046506      0.714337
  H       0.533841     -1.312906      1.640202
  H       0.053655     -0.147418      0.434203
  H      -1.939541      0.413512      1.535248
  H      -0.846462      0.157711      2.868611
  H      -1.645589     -2.188389      3.104657
  H      -2.910884     -1.021115      3.361639
  H      -9.724167      0.977129      9.798639
  H      -8.747697      0.371373     11.161370
  H     -10.518418      0.211535     11.193934
  H     -10.450113     -1.403545      9.273980
  H      -9.464236     -2.004298     10.621918
  H      -7.393115     -1.104735      9.510487
  H      -8.385715     -0.510071      8.149837
  H      -8.116085     -4.651200      7.349844
  H      -6.210462     -5.644840      6.281368
  H      -5.493179     -4.029083      6.085946
  H      -7.984465     -6.486747      4.480544
  H      -8.832237     -5.193026      5.299327
  H      -9.849390     -5.807058      3.020940
  H      -8.401230     -5.123304      2.270228
  H      -9.725202     -3.195114      2.289210
  H     -10.651504     -3.695434      3.709264
  H      -9.045009     -2.857596      5.241283
  H      -8.883417     -1.697165      3.925110
  H      -6.630727     -2.389744      4.572895
  H      -6.976226     -3.055158      2.978058
  H      -3.213548      2.736631     10.437796
  H      -1.511763      2.542246     10.021951
  H      -2.251981      1.451997     11.178813
  H      -3.720403      0.531535      9.364152
  H      -2.976669      1.612797      8.208690
  H      -1.508581     -0.581268      9.763632
  H      -0.768979      0.494507      8.568219
  H      -2.709105     -2.222649      6.019693
  H      -0.105636     -3.628625      6.249375
  H      -0.957046     -3.416459      4.713676
  H      -3.079294     -4.642689      7.421310
  H      -2.718930     -6.359816      7.261114
  H      -1.085515     -4.230667      8.721594
  H      -1.720838     -5.767204      9.320379
  H       0.469141     -6.518473      9.003015
  H       0.870650     -5.156672      7.938911
  H      -0.719159     -7.649755      7.070776
  H       0.989035     -7.332449      6.708207
  H      -0.569724     -6.688405      4.790546
  H       0.471433     -5.386784      5.345958
  N      -4.151472     -2.881857      4.550485
  N      -4.250200     -1.826123      5.192646
  H      -5.061384     -1.827498      5.828912
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.071055887155
  N      -3.169056     -3.648175      1.869730
  C      -3.047354     -4.610225      0.766227
  C      -2.700296     -5.977821      1.320166
  N      -3.592975     -6.323758      2.450582
  C      -4.959919     -6.661790      2.001152
  C      -5.956365     -6.431636      3.120176
  N      -5.769753     -5.091199      3.704380
  Mo     -3.891177     -4.369278      3.615165
  N      -2.627628     -5.364674      4.824703
  C      -3.024901     -6.788224      4.802530
  C      -3.003215     -7.327473      3.376572
  H      -4.028657     -6.932099      5.243641
  H      -2.345350     -7.406576      5.410748
  H      -3.542316     -8.287005      3.296939
  H      -1.961659     -7.501608      3.074329
  H      -6.958567     -6.550803      2.675212
  H      -5.862316     -7.232335      3.886358
  H      -5.209154     -5.990088      1.164721
  H      -5.010480     -7.705185      1.633570
  H      -2.231664     -4.346492      0.070527
  H      -3.969637     -4.654414      0.145782
  H      -1.677831     -5.935708      1.724907
  H      -2.735591     -6.753189      0.529509
  C      -2.579827      3.084236     -1.138541
  C      -3.777979      2.443941     -1.880931
  C      -5.075301      2.421803     -1.051447
  O      -4.900683      1.695321      0.198030
  C      -4.979655      0.324236      0.072196
  O      -5.285778     -0.269848     -0.988580
  N      -4.688474     -0.257091      1.272011
  C      -4.554239     -1.685634      1.460394
  C      -3.089645     -2.199920      1.506552
  C      -2.423870     -1.946070      0.135555
  C      -0.899633     -2.067349      0.212794
  C      -0.304638     -0.905667      1.050681
  C      -1.353060     -0.338826      2.024143
  C      -2.259467     -1.436881      2.590171
  C      -9.621542      0.212678     10.563182
  C      -9.552901     -1.140978      9.859344
  C      -8.343302     -1.235282      8.949240
  O      -8.344084     -2.546199      8.330749
  C      -7.324364     -2.762918      7.446131
  O      -6.462167     -1.891796      7.153954
  N      -7.402315     -4.038603      6.957113
  C      -6.467188     -4.585128      5.989376
  C      -6.923288     -4.555621      4.499354
  C      -8.217521     -5.400814      4.371674
  C      -9.021523     -5.054522      3.113406
  C      -9.605438     -3.628663      3.221844
  C      -8.730969     -2.738652      4.128280
  C      -7.249560     -3.112622      4.012363
  C      -2.368361      1.853066     10.529919
  C      -2.741597      0.972479      9.319774
  C      -1.677146     -0.059763      9.010912
  O      -2.131411     -0.864887      7.894391
  C      -1.277947     -1.846243      7.474137
  O      -0.196381     -2.028625      7.972150
  N      -1.821639     -2.563577      6.452818
  C      -1.083322     -3.614117      5.794128
  C      -1.631639     -5.066931      5.888799
  C      -2.241411     -5.324742      7.281368
  C      -1.240225     -5.235386      8.446187
  C       0.118916     -5.893602      8.121991
  C       0.031005     -6.797300      6.889155
  C      -0.380943     -5.991942      5.655823
  H      -2.805854      4.133899     -0.845933
  H      -1.670348      3.089255     -1.778190
  H      -2.332137      2.535968     -0.214707
  H      -3.529575      1.404589     -2.194522
  H      -3.999633      2.998372     -2.814075
  H      -5.910940      1.965660     -1.632892
  H      -5.369687      3.440973     -0.724253
  H      -4.443634      0.366633      2.046700
  H      -5.087978     -2.179770      0.636611
  H      -5.039706     -1.964106      2.403435
  H      -2.861721     -2.589979     -0.641730
  H      -2.677949     -0.920429     -0.171710
  H      -0.457992     -2.083891     -0.797165
  H      -0.641875     -3.030293      0.682427
  H       0.571804     -1.262477      1.617851
  H       0.061274     -0.101941      0.383178
  H      -1.967010      0.415817      1.512788
  H      -0.853211      0.186432      2.854050
  H      -1.631671     -2.177322      3.102409
  H      -2.923775     -1.024667      3.361158
  H      -9.679397      1.032643      9.843083
  H      -8.733429      0.378076     11.183102
  H     -10.502587      0.279963     11.217493
  H     -10.462011     -1.305173      9.264459
  H      -9.507638     -1.947379     10.600336
  H      -7.404743     -1.112243      9.509733
  H      -8.368867     -0.467285      8.165501
  H      -8.167180     -4.617381      7.305875
  H      -6.258168     -5.635566      6.267048
  H      -5.523609     -4.026466      6.081928
  H      -7.994887     -6.474037      4.444170
  H      -8.849090     -5.171962      5.246638
  H      -9.823522     -5.790268      2.954027
  H      -8.365229     -5.117850      2.230320
  H      -9.678762     -3.182663      2.214960
  H     -10.633783     -3.669783      3.621478
  H      -9.054054     -2.832588      5.178649
  H      -8.864248     -1.678978      3.863631
  H      -6.633902     -2.381616      4.548748
  H      -6.950021     -3.054388      2.951963
  H      -3.150958      2.590455     10.745464
  H      -1.427213      2.411050     10.354482
  H      -2.232138      1.245436     11.437245
  H      -3.694853      0.446190      9.512513
  H      -2.893865      1.594101      8.426143
  H      -1.503121     -0.714182      9.874830
  H      -0.719366      0.420464      8.752746
  H      -2.697515     -2.196167      6.053186
  H      -0.090067     -3.602610      6.266739
  H      -0.941668     -3.383250      4.722320
  H      -3.059913     -4.608702      7.435889
  H      -2.699465     -6.326979      7.271083
  H      -1.073177     -4.184443      8.721307
  H      -1.696316     -5.719125      9.325291
  H       0.487122     -6.460365      8.988937
  H       0.868793     -5.108672      7.926284
  H      -0.696930     -7.607903      7.071073
  H       0.996499     -7.288467      6.699033
  H      -0.561691     -6.664100      4.802296
  H       0.469425     -5.357727      5.349231
  N      -4.144917     -2.856359      4.519940
  N      -4.251797     -1.779915      5.148065
  H      -5.072610     -1.760971      5.794321
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.072027219272
  N      -3.170101     -3.656721      1.876731
  C      -3.042738     -4.619110      0.779197
  C      -2.692197     -5.985581      1.334129
  N      -3.587177     -6.329182      2.458750
  C      -4.947163     -6.668013      2.005609
  C      -5.946075     -6.438741      3.117875
  N      -5.767589     -5.099964      3.700833
  Mo     -3.891952     -4.377211      3.620725
  N      -2.635142     -5.371969      4.840999
  C      -3.035024     -6.794922      4.811989
  C      -3.002989     -7.331813      3.385712
  H      -4.041248     -6.936908      5.248194
  H      -2.360547     -7.415906      5.422755
  H      -3.540525     -8.291316      3.302545
  H      -1.960010     -7.504696      3.086817
  H      -6.942411     -6.557895      2.672564
  H      -5.851515     -7.238010      3.879526
  H      -5.192652     -5.997250      1.171051
  H      -4.993048     -7.710681      1.639112
  H      -2.228595     -4.354595      0.088197
  H      -3.959856     -4.666649      0.156732
  H      -1.673608     -5.943732      1.741641
  H      -2.723955     -6.761411      0.546172
  C      -2.658012      3.196514     -0.987958
  C      -3.771608      2.544012     -1.783963
  C      -5.078256      2.456317     -1.035969
  O      -4.941957      1.697685      0.193261
  C      -4.999600      0.326182      0.065715
  O      -5.279563     -0.262272     -0.973012
  N      -4.710576     -0.258036      1.268477
  C      -4.565202     -1.690888      1.455680
  C      -3.092134     -2.206303      1.507794
  C      -2.422273     -1.949695      0.132182
  C      -0.891730     -2.074672      0.210979
  C      -0.297059     -0.916209      1.050169
  C      -1.353062     -0.344287      2.026914
  C      -2.262102     -1.443075      2.596051
  C      -9.646577      0.215576     10.511579
  C      -9.538299     -1.171658      9.862727
  C      -8.347693     -1.231962      8.914116
  O      -8.316243     -2.569415      8.339443
  C      -7.301375     -2.795185      7.454552
  O      -6.457567     -1.969203      7.178918
  N      -7.373742     -4.046305      6.954813
  C      -6.450475     -4.589607      5.976982
  C      -6.914285     -4.559242      4.497172
  C      -8.204134     -5.399207      4.382186
  C      -9.013235     -5.061501      3.135116
  C      -9.591188     -3.635767      3.242504
  C      -8.715942     -2.743157      4.134209
  C      -7.244120     -3.120287      4.008707
  C      -2.320795      1.898695     10.324845
  C      -2.715691      0.990754      9.181228
  C      -1.643888     -0.050995      8.919667
  O      -2.112477     -0.870228      7.850741
  C      -1.256009     -1.872299      7.473409
  O      -0.172790     -2.083423      7.986339
  N      -1.812569     -2.574563      6.478730
  C      -1.081784     -3.638103      5.826647
  C      -1.641851     -5.086051      5.916783
  C      -2.268498     -5.337105      7.308296
  C      -1.271744     -5.264319      8.480529
  C       0.087998     -5.944403      8.166909
  C       0.002776     -6.843119      6.934377
  C      -0.389296     -6.024722      5.694903
  H      -2.922183      4.226124     -0.698318
  H      -1.738940      3.244982     -1.569854
  H      -2.445812      2.626528     -0.070704
  H      -3.482581      1.527144     -2.091661
  H      -3.961349      3.117389     -2.707561
  H      -5.850017      1.995003     -1.653123
  H      -5.412411      3.454036     -0.711561
  H      -4.477798      0.357772      2.038361
  H      -5.092449     -2.182452      0.625564
  H      -5.056433     -1.971191      2.400188
  H      -2.857841     -2.592662     -0.648564
  H      -2.678385     -0.924125     -0.176865
  H      -0.448992     -2.089435     -0.804805
  H      -0.628806     -3.039303      0.681331
  H       0.587687     -1.280725      1.621159
  H       0.071343     -0.110046      0.381912
  H      -1.970550      0.417869      1.509112
  H      -0.852500      0.182479      2.861331
  H      -1.629866     -2.191325      3.112114
  H      -2.931340     -1.025991      3.373972
  H      -9.777388      1.012086      9.741301
  H      -8.733912      0.462380     11.104210
  H     -10.514689      0.254096     11.193903
  H     -10.470133     -1.409752      9.297456
  H      -9.423999     -1.956815     10.646748
  H      -7.389765     -1.039521      9.449361
  H      -8.433802     -0.487868      8.092036
  H      -8.127043     -4.613223      7.299325
  H      -6.245041     -5.632656      6.241093
  H      -5.516249     -4.040751      6.066877
  H      -7.982084     -6.471472      4.456631
  H      -8.825679     -5.165261      5.258274
  H      -9.815982     -5.794866      2.986170
  H      -8.366985     -5.130802      2.249071
  H      -9.670318     -3.197908      2.240400
  H     -10.609729     -3.672147      3.648107
  H      -9.033114     -2.828184      5.180367
  H      -8.848360     -1.685700      3.864433
  H      -6.628271     -2.388095      4.533124
  H      -6.953632     -3.071033      2.953707
  H      -3.102226      2.648161     10.513516
  H      -1.387474      2.429232     10.105600
  H      -2.161726      1.327461     11.248829
  H      -3.665574      0.486284      9.405070
  H      -2.886635      1.579176      8.269097
  H      -1.457068     -0.674549      9.806051
  H      -0.687381      0.406806      8.638834
  H      -2.684772     -2.186659      6.075372
  H      -0.089496     -3.641646      6.304726
  H      -0.932229     -3.404181      4.753840
  H      -3.085902     -4.609242      7.453253
  H      -2.739093     -6.331231      7.299725
  H      -1.095746     -4.216234      8.754821
  H      -1.740044     -5.744263      9.357399
  H       0.439840     -6.520485      9.037426
  H       0.850409     -5.173762      7.978082
  H      -0.738036     -7.640950      7.111771
  H       0.970415     -7.347783      6.754691
  H      -0.570686     -6.686388      4.840847
  H       0.471727     -5.402998      5.397713
  N      -4.157724     -2.848194      4.502757
  N      -4.264169     -1.738188      5.098935
  H      -5.089130     -1.693793      5.741624
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.070272421656
  N      -3.174724     -3.639770      1.888566
  C      -3.058215     -4.590693      0.780912
  C      -2.709385     -5.963402      1.317496
  N      -3.597463     -6.315756      2.442695
  C      -4.961520     -6.647264      1.997660
  C      -5.952954     -6.426058      3.121291
  N      -5.767473     -5.093779      3.712027
  Mo     -3.891286     -4.374544      3.625171
  N      -2.629175     -5.382983      4.823216
  C      -3.026954     -6.804094      4.786296
  C      -3.007554     -7.327637      3.354574
  H      -4.031359     -6.950651      5.226972
  H      -2.349918     -7.430536      5.388431
  H      -3.547498     -8.283806      3.268381
  H      -1.968129     -7.499523      3.044526
  H      -6.953135     -6.540919      2.681703
  H      -5.855228     -7.229583      3.876907
  H      -5.213901     -5.970765      1.170328
  H      -5.012250     -7.685177      1.623276
  H      -2.247780     -4.322532      0.089783
  H      -3.978545     -4.626843      0.164563
  H      -1.689014     -5.928668      1.719024
  H      -2.748088     -6.729499      0.521976
  C      -2.576291      3.130509     -1.064009
  C      -3.732260      2.481968     -1.817912
  C      -5.027932      2.422788     -1.027296
  O      -4.879922      1.691265      0.205844
  C      -4.950739      0.332327      0.103498
  O      -5.228498     -0.262797     -0.894038
  N      -4.674322     -0.231565      1.290305
  C      -4.548369     -1.662612      1.476251
  C      -3.087036     -2.189475      1.523523
  C      -2.421397     -1.939673      0.157616
  C      -0.906738     -2.076838      0.239428
  C      -0.312114     -0.932730      1.075369
  C      -1.344964     -0.348017      2.043603
  C      -2.256849     -1.438263      2.599989
  C      -9.667499      0.166954     10.528152
  C      -9.556527     -1.179760      9.831900
  C      -8.335163     -1.254030      8.952623
  O      -8.303830     -2.558638      8.339734
  C      -7.284586     -2.776529      7.464237
  O      -6.453865     -1.944391      7.178090
  N      -7.353746     -4.037399      6.979575
  C      -6.425106     -4.585184      6.006711
  C      -6.906447     -4.553047      4.522269
  C      -8.209054     -5.393421      4.418113
  C      -9.037205     -5.046919      3.172624
  C      -9.610980     -3.619248      3.289511
  C      -8.713490     -2.732226      4.178709
  C      -7.233866     -3.107779      4.037403
  C      -2.417477      1.947067     10.332221
  C      -2.787770      1.017230      9.165694
  C      -1.701326     -0.011529      8.910379
  O      -2.149835     -0.860671      7.819443
  C      -1.266730     -1.847357      7.454100
  O      -0.147041     -2.014357      8.014197
  N      -1.820227     -2.577489      6.446258
  C      -1.091525     -3.639116      5.796708
  C      -1.635638     -5.094195      5.887115
  C      -2.246986     -5.359648      7.273489
  C      -1.250018     -5.283791      8.436743
  C       0.107119     -5.945720      8.112273
  C       0.018504     -6.838639      6.875629
  C      -0.386844     -6.020079      5.650114
  H      -2.817788      4.159094     -0.775678
  H      -1.668982      3.158928     -1.679633
  H      -2.341425      2.572940     -0.147194
  H      -3.468324      1.464199     -2.123612
  H      -3.943512      3.041773     -2.740741
  H      -5.827882      1.963772     -1.614329
  H      -5.336092      3.421993     -0.706956
  H      -4.433730      0.384870      2.048184
  H      -5.082692     -2.150440      0.649292
  H      -5.040252     -1.934377      2.417690
  H      -2.858948     -2.575157     -0.616333
  H      -2.668130     -0.913274     -0.148995
  H      -0.465094     -2.096052     -0.761218
  H      -0.655183     -3.041628      0.707427
  H       0.549840     -1.304525      1.635252
  H       0.058734     -0.138600      0.424572
  H      -1.944737      0.420658      1.532636
  H      -0.843688      0.165588      2.872400
  H      -1.637369     -2.191864      3.107351
  H      -2.911707     -1.021368      3.369293
  H      -9.726946      0.979389      9.806458
  H      -8.807176      0.351659     11.163167
  H     -10.558278      0.218610     11.154727
  H     -10.439552     -1.358395      9.225030
  H      -9.509626     -1.981840     10.567069
  H      -7.424579     -1.110170      9.526157
  H      -8.362253     -0.496449      8.171570
  H      -8.111128     -4.613742      7.332713
  H      -6.215095     -5.632926      6.282242
  H      -5.484179     -4.027895      6.089265
  H      -7.989890     -6.468817      4.490573
  H      -8.823812     -5.162360      5.304234
  H      -9.850337     -5.781761      3.030839
  H      -8.398235     -5.113115      2.273477
  H      -9.702408     -3.173036      2.283711
  H     -10.630499     -3.658583      3.708539
  H      -9.016547     -2.826164      5.235601
  H      -8.846854     -1.670628      3.912366
  H      -6.602361     -2.378091      4.563082
  H      -6.952976     -3.049801      2.971607
  H      -3.209554      2.687106     10.517232
  H      -1.484899      2.502087     10.123791
  H      -2.269362      1.374684     11.270496
  H      -3.736034      0.486504      9.379544
  H      -2.951669      1.606379      8.238405
  H      -1.516320     -0.631546      9.814605
  H      -0.743422      0.474534      8.631765
  H      -2.692452     -2.209607      6.049210
  H      -0.104864     -3.631627      6.260681
  H      -0.956366     -3.410325      4.731298
  H      -3.066593     -4.645367      7.430211
  H      -2.705708     -6.358375      7.257346
  H      -1.081579     -4.237950      8.719346
  H      -1.707158     -5.772220      9.305866
  H       0.468485     -6.521495      8.975510
  H       0.861260     -5.163967      7.925369
  H      -0.712886     -7.645845      7.050404
  H       0.982530     -7.332287      6.687159
  H      -0.569036     -6.683586      4.794968
  H       0.460316     -5.390278      5.349527
  N      -4.149818     -2.869827      4.538695
  N      -4.247829     -1.794538      5.164650
  H      -5.060074     -1.780011      5.805325
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.070987393306
  N      -3.162317     -3.647787      1.894355
  C      -3.040423     -4.601158      0.784898
  C      -2.702507     -5.974142      1.325473
  N      -3.598689     -6.324708      2.446182
  C      -4.961359     -6.650625      1.988628
  C      -5.961789     -6.424953      3.103813
  N      -5.772708     -5.095057      3.703623
  Mo     -3.892457     -4.381158      3.627638
  N      -2.638179     -5.391668      4.829385
  C      -3.038163     -6.812434      4.792682
  C      -3.015498     -7.338311      3.361349
  H      -4.043072     -6.957397      5.229797
  H      -2.362186     -7.437406      5.396544
  H      -3.557060     -8.293013      3.270378
  H      -1.974993     -7.513405      3.058751
  H      -6.960677     -6.533813      2.655722
  H      -5.874425     -7.232003      3.859045
  H      -5.203607     -5.971218      1.160193
  H      -5.013026     -7.689109      1.611084
  H      -2.221990     -4.337759      0.098191
  H      -3.957452     -4.633732      0.162311
  H      -1.683702     -5.940941      1.732765
  H      -2.737468     -6.741992      0.528693
  C      -2.581784      3.093063     -1.088852
  C      -3.759261      2.450684     -1.825821
  C      -5.054275      2.421415     -0.993284
  O      -4.883930      1.703366      0.261870
  C      -4.966878      0.341889      0.136928
  O      -5.279825     -0.242314     -0.924651
  N      -4.667809     -0.244073      1.328117
  C      -4.536618     -1.674667      1.503761
  C      -3.076111     -2.197440      1.538914
  C      -2.416167     -1.944744      0.169397
  C      -0.895867     -2.070737      0.241292
  C      -0.296106     -0.911763      1.074352
  C      -1.334910     -0.342800      2.049768
  C      -2.238541     -1.439773      2.618134
  C      -9.602009      0.155551     10.589013
  C      -9.530321     -1.206318      9.892587
  C      -8.342381     -1.268261      8.947524
  O      -8.342329     -2.582782      8.332560
  C      -7.325737     -2.796046      7.446955
  O      -6.460047     -1.925185      7.156910
  N      -7.413164     -4.071712      6.953399
  C      -6.479571     -4.622753      5.985766
  C      -6.925010     -4.563511      4.501654
  C      -8.221172     -5.386382      4.348992
  C      -9.005202     -5.006342      3.099018
  C      -9.575798     -3.579613      3.234177
  C      -8.709958     -2.724044      4.163918
  C      -7.235461     -3.113185      4.051708
  C      -2.397722      1.968478     10.301348
  C      -2.770651      1.050987      9.147228
  C      -1.709011     -0.012189      8.915469
  O      -2.157579     -0.845419      7.829810
  C      -1.294145     -1.855159      7.473611
  O      -0.193289     -2.041684      8.039889
  N      -1.835991     -2.582653      6.439105
  C      -1.098621     -3.641762      5.794275
  C      -1.647295     -5.094276      5.893695
  C      -2.253448     -5.350285      7.282096
  C      -1.255383     -5.250099      8.441393
  C       0.101336     -5.900344      8.118279
  C       0.018290     -6.809952      6.890947
  C      -0.398607     -6.013798      5.664379
  H      -2.817244      4.124767     -0.808965
  H      -1.672838      3.107758     -1.729091
  H      -2.339467      2.550912     -0.161482
  H      -3.503314      1.428147     -2.129713
  H      -3.977069      3.000262     -2.761935
  H      -5.881111      1.964631     -1.570041
  H      -5.352688      3.428233     -0.675295
  H      -4.421444      0.371521      2.102707
  H      -5.078370     -2.162348      0.679936
  H      -5.016512     -1.957440      2.445436
  H      -2.859698     -2.586638     -0.604991
  H      -2.666585     -0.918211     -0.135701
  H      -0.458675     -2.087909     -0.766219
  H      -0.642584     -3.033543      0.709883
  H       0.575518     -1.268336      1.635343
  H       0.067335     -0.113062      0.407998
  H      -1.947052      0.412585      1.541488
  H      -0.830959      0.181007      2.875847
  H      -1.609234     -2.181097      3.124372
  H      -2.895927     -1.028815      3.392454
  H      -9.707185      0.977765      9.859425
  H      -8.686070      0.350160     11.181511
  H     -10.464637      0.196029     11.273962
  H     -10.461620     -1.398147      9.321026
  H      -9.442431     -2.013734     10.643380
  H      -7.382708     -1.125337      9.482190
  H      -8.408170     -0.495354      8.160465
  H      -8.186082     -4.646716      7.297400
  H      -6.285367     -5.677444      6.248367
  H      -5.530763     -4.080460      6.088117
  H      -8.009849     -6.460319      4.399030
  H      -8.857223     -5.164362      5.220786
  H      -9.808262     -5.725465      2.916671
  H      -8.341300     -5.062689      2.224805
  H      -9.630883     -3.114908      2.244122
  H     -10.604569     -3.612478      3.619644
  H      -9.045099     -2.834755      5.202859
  H      -8.832784     -1.660991      3.927256
  H      -6.624510     -2.404812      4.607700
  H      -6.925097     -3.036918      3.002953
  H      -3.176759      2.730476     10.460205
  H      -1.447087      2.485178     10.109318
  H      -2.274797      1.405733     11.237846
  H      -3.733256      0.565484      9.353540
  H      -2.908993      1.630299      8.222328
  H      -1.554469     -0.632443      9.812912
  H      -0.736379      0.431768      8.653889
  H      -2.705146     -2.207563      6.012545
  H      -0.109044     -3.629000      6.269749
  H      -0.952834     -3.418792      4.722943
  H      -3.069931     -4.637712      7.436576
  H      -2.705744     -6.353608      7.273767
  H      -1.094478     -4.198060      8.711452
  H      -1.704176     -5.728482      9.319350
  H       0.473916     -6.457802      8.981750
  H       0.841904     -5.111408      7.918415
  H      -0.702396     -7.622316      7.073969
  H       0.980487     -7.295416      6.699257
  H      -0.573084     -6.689414      4.813993
  H       0.442656     -5.377180      5.360287
  N      -4.147564     -2.884623      4.552310
  N      -4.254635     -1.829823      5.197958
  H      -5.072420     -1.819013      5.840013
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.071258673511
  N      -3.179935     -3.648085      1.863077
  C      -3.056119     -4.610116      0.762978
  C      -2.699887     -5.975879      1.317884
  N      -3.588093     -6.322751      2.450867
  C      -4.954453     -6.667962      2.006654
  C      -5.948409     -6.439207      3.126878
  N      -5.767216     -5.096280      3.704203
  Mo     -3.891148     -4.369096      3.611494
  N      -2.622272     -5.357366      4.823784
  C      -3.016881     -6.782577      4.801735
  C      -2.992872     -7.323158      3.377025
  H      -4.020943     -6.926775      5.242852
  H      -2.336888     -7.400056      5.410933
  H      -3.528078     -8.285700      3.300232
  H      -1.950376     -7.493027      3.072205
  H      -6.950357     -6.562502      2.684597
  H      -5.849763     -7.237232      3.894097
  H      -5.208533     -5.999489      1.169412
  H      -5.000784     -7.711827      1.643127
  H      -2.244812     -4.342569      0.066260
  H      -3.978347     -4.659406      0.144582
  H      -1.676677     -5.930013      1.719823
  H      -2.734813     -6.752005      0.529846
  C      -2.605937      3.130403     -1.074134
  C      -3.760761      2.475019     -1.838781
  C      -5.062928      2.424290     -1.059344
  O      -4.915834      1.690154      0.177744
  C      -4.992803      0.317509      0.056228
  O      -5.296363     -0.281122     -0.989752
  N      -4.704818     -0.258458      1.256334
  C      -4.572769     -1.686252      1.450435
  C      -3.105821     -2.200354      1.495608
  C      -2.446164     -1.944801      0.119534
  C      -0.918912     -2.066285      0.189592
  C      -0.321134     -0.908369      1.028085
  C      -1.366823     -0.341573      2.009588
  C      -2.269735     -1.441585      2.577353
  C      -9.641479      0.243231     10.509715
  C      -9.547826     -1.133128      9.849427
  C      -8.352903     -1.212994      8.914115
  O      -8.335655     -2.539051      8.327562
  C      -7.312053     -2.770719      7.454485
  O      -6.451689     -1.935944      7.180550
  N      -7.390217     -4.025731      6.958835
  C      -6.458681     -4.577314      5.990855
  C      -6.918517     -4.554869      4.500227
  C      -8.215819     -5.403815      4.388526
  C      -9.032938     -5.076274      3.127905
  C      -9.617984     -3.649041      3.221033
  C      -8.734642     -2.744780      4.113311
  C      -7.249766     -3.114589      3.995826
  C      -2.344732      1.852097     10.521902
  C      -2.721583      0.956179      9.332458
  C      -1.652440     -0.066816      9.016620
  O      -2.110804     -0.877116      7.908600
  C      -1.261874     -1.855043      7.479635
  O      -0.186443     -2.039689      7.953878
  N      -1.808875     -2.565303      6.472742
  C      -1.069709     -3.612033      5.805762
  C      -1.620217     -5.065043      5.893929
  C      -2.243144     -5.326936      7.292021
  C      -1.240606     -5.253782      8.471598
  C       0.126261     -5.925922      8.154594
  C       0.035477     -6.818752      6.910794
  C      -0.363031     -5.997416      5.662175
  H      -2.845581      4.175617     -0.792916
  H      -1.690748      3.150650     -1.677145
  H      -2.383724      2.581147     -0.153715
  H      -3.495902      1.442554     -2.139342
  H      -3.959667      3.029907     -2.766827
  H      -5.863520      1.960073     -1.655690
  H      -5.373573      3.434992     -0.742820
  H      -4.461658      0.365754      2.025559
  H      -5.105324     -2.180659      0.627902
  H      -5.059980     -1.961631      2.394637
  H      -2.885169     -2.587670     -0.657413
  H      -2.705355     -0.919939     -0.187507
  H      -0.482953     -2.078960     -0.824531
  H      -0.654111     -3.030388      0.656115
  H       0.561707     -1.270076      1.591156
  H       0.041635     -0.102684      0.361153
  H      -1.985186      0.416972      1.501897
  H      -0.862700      0.180488      2.839945
  H      -1.634904     -2.188351      3.081707
  H      -2.929423     -1.031611      3.358043
  H      -9.746670      1.041321      9.753043
  H      -8.740385      0.464274     11.108642
  H     -10.510992      0.295908     11.184190
  H     -10.467131     -1.347105      9.274369
  H      -9.460833     -1.918208     10.623604
  H      -7.405050     -1.047310      9.455993
  H      -8.414924     -0.464902      8.102699
  H      -8.154174     -4.590852      7.302461
  H      -6.256937     -5.623009      6.269722
  H      -5.515634     -4.027015      6.081619
  H      -7.990723     -6.477284      4.474813
  H      -8.842356     -5.165046      5.265287
  H      -9.839555     -5.817992      2.986479
  H      -8.384031     -5.149957      2.236747
  H      -9.699737     -3.214357      2.204597
  H     -10.646260     -3.688306      3.628784
  H      -9.051497     -2.827547      5.169598
  H      -8.871669     -1.686498      3.834012
  H      -6.630511     -2.373260      4.521537
  H      -6.955060     -3.067268      2.930435
  H      -3.129213      2.583429     10.744225
  H      -1.420781      2.414668     10.326196
  H      -2.185364      1.256667     11.424354
  H      -3.660927      0.423034      9.541693
  H      -2.894798      1.566725      8.442195
  H      -1.464302     -0.716284      9.877552
  H      -0.704846      0.421262      8.749300
  H      -2.684370     -2.194270      6.083880
  H      -0.074898     -3.603580      6.277419
  H      -0.929995     -3.374362      4.734167
  H      -3.066229     -4.604175      7.440505
  H      -2.710324     -6.326983      7.279068
  H      -1.064025     -4.205328      8.752961
  H      -1.713034     -5.743148      9.351712
  H       0.482907     -6.507982      9.030676
  H       0.894624     -5.147141      7.968110
  H      -0.710162     -7.625060      7.088500
  H       1.007656     -7.321781      6.728443
  H      -0.547788     -6.662000      4.799395
  H       0.503983     -5.365926      5.359313
  N      -4.147873     -2.848621      4.506000
  N      -4.252903     -1.759627      5.120919
  H      -5.075587     -1.738846      5.767664
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.072741425020
  N      -3.164420     -3.670462      1.876225
  C      -3.039267     -4.637262      0.783041
  C      -2.691817     -6.002923      1.344312
  N      -3.586229     -6.341434      2.472015
  C      -4.947285     -6.684123      2.023596
  C      -5.944386     -6.449052      3.138151
  N      -5.763491     -5.106001      3.712493
  Mo     -3.888213     -4.382565      3.623205
  N      -2.631783     -5.372453      4.850060
  C      -3.030842     -6.795291      4.828891
  C      -3.003309     -7.339751      3.404511
  H      -4.036668     -6.936401      5.267565
  H      -2.355102     -7.413475      5.441536
  H      -3.544106     -8.297505      3.327897
  H      -1.962504     -7.517363      3.104961
  H      -6.941874     -6.570850      2.693172
  H      -5.850565     -7.244345      3.905465
  H      -5.195177     -6.019275      1.183722
  H      -4.994388     -7.729415      1.664206
  H      -2.224943     -4.376178      0.090779
  H      -3.956691     -4.686850      0.160948
  H      -1.673027     -5.959992      1.751082
  H      -2.725604     -6.782249      0.560082
  C      -2.662850      3.216849     -0.957419
  C      -3.799955      2.583744     -1.752358
  C      -5.094270      2.487134     -0.986047
  O      -4.936843      1.706693      0.227360
  C      -4.983147      0.334082      0.088982
  O      -5.257135     -0.246849     -0.937217
  N      -4.693442     -0.259320      1.279546
  C      -4.548973     -1.697205      1.452574
  C      -3.081829     -2.220474      1.504211
  C      -2.411920     -1.965784      0.138586
  C      -0.892287     -2.091609      0.223774
  C      -0.307810     -0.938824      1.063201
  C      -1.353055     -0.363799      2.032509
  C      -2.257657     -1.462633      2.585895
  C      -9.657973      0.233822     10.508542
  C      -9.556390     -1.127378      9.820716
  C      -8.340082     -1.212587      8.924929
  O      -8.319155     -2.531647      8.320967
  C      -7.300192     -2.757817      7.440486
  O      -6.465647     -1.919108      7.148010
  N      -7.367851     -4.028007      6.964264
  C      -6.441451     -4.584135      5.994611
  C      -6.908986     -4.559696      4.506444
  C      -8.206284     -5.400931      4.393805
  C      -9.013057     -5.070408      3.136249
  C      -9.586854     -3.640692      3.228459
  C      -8.709684     -2.742709      4.121491
  C      -7.234062     -3.118342      4.006318
  C      -2.360363      1.897399     10.287731
  C      -2.740342      0.998644      9.126910
  C      -1.673016     -0.056855      8.904513
  O      -2.127998     -0.868181      7.820036
  C      -1.266166     -1.878689      7.471372
  O      -0.183265     -2.103614      8.028342
  N      -1.816537     -2.574611      6.471138
  C      -1.086493     -3.640454      5.823208
  C      -1.636205     -5.090147      5.914032
  C      -2.240586     -5.351658      7.303000
  C      -1.238815     -5.274463      8.454434
  C       0.114423     -5.943002      8.120464
  C       0.021871     -6.841548      6.896896
  C      -0.390727     -6.026731      5.675270
  H      -2.923847      4.248057     -0.632071
  H      -1.755940      3.273629     -1.555862
  H      -2.426040      2.622505     -0.054279
  H      -3.516534      1.565396     -2.091849
  H      -4.012486      3.178487     -2.662038
  H      -5.877825      2.039444     -1.600990
  H      -5.423144      3.484927     -0.635852
  H      -4.461816      0.351401      2.054291
  H      -5.077139     -2.182945      0.619236
  H      -5.039488     -1.980253      2.393639
  H      -2.840180     -2.607694     -0.637979
  H      -2.667509     -0.940382     -0.168634
  H      -0.447273     -2.107213     -0.779802
  H      -0.632327     -3.056672      0.690954
  H       0.563873     -1.306884      1.626666
  H       0.058013     -0.135653      0.411483
  H      -1.961080      0.402163      1.521625
  H      -0.858348      0.156061      2.864847
  H      -1.633406     -2.214996      3.093118
  H      -2.919292     -1.048431      3.357650
  H      -9.729419      1.045128      9.778014
  H      -8.781533      0.425029     11.133390
  H     -10.544056      0.291602     11.148514
  H     -10.455355     -1.311457      9.222181
  H      -9.500228     -1.928477     10.566112
  H      -7.410731     -1.062208      9.489988
  H      -8.377895     -0.456298      8.131833
  H      -8.121639     -4.602619      7.322036
  H      -6.239430     -5.631651      6.273284
  H      -5.499794     -4.032808      6.081700
  H      -7.988325     -6.475728      4.478016
  H      -8.830511     -5.158859      5.266830
  H      -9.820527     -5.807059      2.991921
  H      -8.364260     -5.148952      2.250210
  H      -9.659110     -3.207049      2.219679
  H     -10.609202     -3.673127      3.627581
  H      -9.029008     -2.826274      5.169765
  H      -8.841853     -1.683351      3.845612
  H      -6.617101     -2.382255      4.532318
  H      -6.937812     -3.071149      2.949262
  H      -3.136986      2.659164     10.446446
  H      -1.403023      2.410452     10.099272
  H      -2.243579      1.321818     11.226953
  H      -3.711463      0.508129      9.322143
  H      -2.874793      1.590185      8.199833
  H      -1.519627     -0.681339      9.805124
  H      -0.696026      0.385576      8.649345
  H      -2.680831     -2.181989      6.065201
  H      -0.096872     -3.641138      6.291956
  H      -0.945853     -3.409827      4.754841
  H      -3.059378     -4.632172      7.462328
  H      -2.694463     -6.349691      7.292079
  H      -1.072329     -4.227973      8.732334
  H      -1.688214     -5.759741      9.327087
  H       0.483366     -6.514889      8.978010
  H       0.858808     -5.166922      7.924064
  H      -0.702293     -7.643122      7.081288
  H       0.983747     -7.342896      6.703651
  H      -0.574149     -6.688500      4.833058
  H       0.451730     -5.404970      5.369127
  N      -4.150095     -2.849107      4.498940
  N      -4.254625     -1.736634      5.094101
  H      -5.067579     -1.693700      5.741475
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.071359969626
  N      -3.173200     -3.623397      1.903611
  C      -3.055609     -4.572087      0.791883
  C      -2.711961     -5.946411      1.322065
  N      -3.603658     -6.299696      2.441501
  C      -4.964935     -6.623074      1.989386
  C      -5.959711     -6.403657      3.108758
  N      -5.773832     -5.078758      3.711245
  Mo     -3.894015     -4.365762      3.635409
  N      -2.635942     -5.383649      4.826896
  C      -3.035736     -6.803254      4.780201
  C      -3.017152     -7.318356      3.346302
  H      -4.040105     -6.949989      5.219206
  H      -2.360145     -7.434546      5.378066
  H      -3.559370     -8.271149      3.254301
  H      -1.978830     -7.491495      3.033989
  H      -6.956484     -6.510650      2.665518
  H      -5.867945     -7.212118      3.856201
  H      -5.210270     -5.941404      1.166863
  H      -5.016538     -7.658356      1.608409
  H      -2.240512     -4.306058      0.103795
  H      -3.974330     -4.602848      0.172230
  H      -1.693333     -5.917477      1.726207
  H      -2.749823     -6.708803      0.522348
  C      -2.582887      3.061184     -1.186247
  C      -3.749862      2.395376     -1.905027
  C      -5.044169      2.360757     -1.079302
  O      -4.884218      1.672354      0.180166
  C      -4.956516      0.320888      0.095529
  O      -5.241231     -0.282934     -0.919156
  N      -4.671532     -0.229605      1.290943
  C      -4.549329     -1.652820      1.492668
  C      -3.084079     -2.175361      1.532848
  C      -2.424528     -1.936074      0.150383
  C      -0.898685     -2.063072      0.221532
  C      -0.293835     -0.899785      1.039524
  C      -1.332031     -0.320312      2.016320
  C      -2.240398     -1.411881      2.603117
  C      -9.648593      0.145414     10.560906
  C      -9.551681     -1.213716      9.870003
  C      -8.353469     -1.269142      8.946820
  O      -8.331264     -2.582463      8.337608
  C      -7.315484     -2.793492      7.456685
  O      -6.479864     -1.946162      7.169040
  N      -7.387782     -4.053498      6.963693
  C      -6.459339     -4.597967      5.991422
  C      -6.917307     -4.543003      4.515108
  C      -8.210783     -5.364567      4.376229
  C      -9.004094     -4.991647      3.134240
  C      -9.571110     -3.565987      3.269472
  C      -8.703248     -2.708636      4.188437
  C      -7.232953     -3.094424      4.066258
  C      -2.397188      1.931426     10.439192
  C      -2.780503      1.002654      9.272280
  C      -1.704296     -0.024015      8.979188
  O      -2.160498     -0.872028      7.888594
  C      -1.284674     -1.854484      7.499041
  O      -0.165339     -2.015431      8.046946
  N      -1.837232     -2.583909      6.467999
  C      -1.100213     -3.632097      5.805169
  C      -1.639669     -5.092981      5.890759
  C      -2.247966     -5.371923      7.281054
  C      -1.246800     -5.288344      8.449595
  C       0.116460     -5.932357      8.121881
  C       0.030633     -6.822767      6.875808
  C      -0.384830     -6.004810      5.646580
  H      -2.823584      4.084547     -0.925224
  H      -1.675816      3.077335     -1.825887
  H      -2.339479      2.536966     -0.253422
  H      -3.489552      1.380777     -2.187340
  H      -3.967465      2.924606     -2.844836
  H      -5.860604      1.888147     -1.641661
  H      -5.345929      3.359183     -0.783650
  H      -4.429768      0.393273      2.047179
  H      -5.092669     -2.147853      0.674516
  H      -5.036583     -1.919127      2.443440
  H      -2.870252     -2.584002     -0.616814
  H      -2.674504     -0.914454     -0.170016
  H      -0.463689     -2.090943     -0.793533
  H      -0.641165     -3.020604      0.704572
  H       0.585312     -1.251298      1.603813
  H       0.069201     -0.107849      0.359281
  H      -1.946478      0.433959      1.496802
  H      -0.822654      0.208483      2.837855
  H      -1.606625     -2.152555      3.116079
  H      -2.896279     -0.995150      3.379909
  H      -9.749407      0.962891      9.825203
  H      -8.750015      0.352505     11.168978
  H     -10.520919      0.181109     11.226502
  H     -10.467868     -1.413490      9.287263
  H      -9.467604     -2.019132     10.620150
  H      -7.412526     -1.110593      9.496057
  H      -8.414693     -0.505352      8.155401
  H      -8.146214     -4.627472      7.308295
  H      -6.260964     -5.645361      6.251262
  H      -5.519832     -4.053278      6.086562
  H      -7.998966     -6.437614      4.429982
  H      -8.837688     -5.140540      5.250348
  H      -9.808490     -5.710593      2.960427
  H      -8.348937     -5.049300      2.255211
  H      -9.632082     -3.106640      2.283884
  H     -10.592147     -3.598596      3.660325
  H      -9.029889     -2.816980      5.225110
  H      -8.827193     -1.647727      3.948751
  H      -6.619957     -2.384383      4.614648
  H      -6.932054     -3.020194      3.019202
  H      -3.183747      2.669031     10.648120
  H      -1.475729      2.493671     10.219291
  H      -2.230028      1.352718     11.363576
  H      -3.714377      0.465667      9.500428
  H      -2.963995      1.598705      8.361271
  H      -1.502897     -0.652023      9.865412
  H      -0.761190      0.469001      8.689159
  H      -2.712405     -2.220022      6.065329
  H      -0.108780     -3.615532      6.270591
  H      -0.967685     -3.395042      4.736712
  H      -3.071387     -4.666605      7.440797
  H      -2.701054     -6.377807      7.260780
  H      -1.083905     -4.240380      8.738006
  H      -1.701253     -5.786760      9.321195
  H       0.485794     -6.506819      8.986066
  H       0.867112     -5.137171      7.936140
  H      -0.699372     -7.641666      7.048147
  H       0.997584     -7.305324      6.682973
  H      -0.564435     -6.672068      4.780746
  H       0.464051     -5.358094      5.347199
  N      -4.151816     -2.874813      4.564399
  N      -4.255782     -1.818735      5.204377
  H      -5.071713     -1.820650      5.842170
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.072634704915
  N      -3.186571     -3.655620      1.872159
  C      -3.069130     -4.608868      0.762056
  C      -2.720631     -5.979897      1.303752
  N      -3.608547     -6.333478      2.434386
  C      -4.976866     -6.670572      1.987432
  C      -5.970209     -6.447819      3.111379
  N      -5.782248     -5.110506      3.699615
  Mo     -3.904528     -4.387808      3.611228
  N      -2.641150     -5.388342      4.813446
  C      -3.035199     -6.812413      4.781788
  C      -3.013843     -7.342385      3.352237
  H      -4.037972     -6.960517      5.223087
  H      -2.354016     -7.432877      5.384956
  H      -3.550812     -8.302988      3.267503
  H      -1.971122     -7.512247      3.046493
  H      -6.974665     -6.566398      2.670522
  H      -5.871583     -7.250953      3.873925
  H      -5.230847     -5.995887      1.155586
  H      -5.026400     -7.711191      1.615566
  H      -2.255349     -4.341285      0.069957
  H      -3.990816     -4.645208      0.143845
  H      -1.696349     -5.941694      1.704310
  H      -2.759591     -6.748825      0.507883
  C      -2.506481      3.140310     -0.986895
  C      -3.672175      2.508886     -1.754691
  C      -4.978681      2.481469     -0.960933
  O      -4.838618      1.739748      0.277336
  C      -4.938082      0.371344      0.128947
  O      -5.256706     -0.204771     -0.940470
  N      -4.658136     -0.230101      1.316135
  C      -4.543897     -1.666737      1.477755
  C      -3.090308     -2.203857      1.524272
  C      -2.420527     -1.949024      0.164610
  C      -0.902683     -2.090400      0.243555
  C      -0.301169     -0.946596      1.093344
  C      -1.339273     -0.370554      2.067158
  C      -2.253774     -1.461973      2.615376
  C      -9.609562      0.164639     10.573790
  C      -9.526476     -1.198347      9.895325
  C      -8.341540     -1.262614      8.946336
  O      -8.327978     -2.579192      8.348957
  C      -7.310669     -2.793168      7.464288
  O      -6.447460     -1.946111      7.185670
  N      -7.388553     -4.053965      6.971556
  C      -6.454926     -4.597622      5.998672
  C      -6.930424     -4.575713      4.507696
  C      -8.232077     -5.433398      4.409822
  C      -9.074873     -5.102223      3.157113
  C      -9.661338     -3.676206      3.262893
  C      -8.757381     -2.769916      4.148042
  C      -7.266348     -3.134519      4.006229
  C      -2.411395      2.006565     10.269477
  C      -2.780588      1.074868      9.118955
  C      -1.708187      0.021488      8.876005
  O      -2.155239     -0.825274      7.793846
  C      -1.291299     -1.828930      7.422835
  O      -0.189874     -1.999292      7.953117
  N      -1.834201     -2.573185      6.412594
  C      -1.092892     -3.633136      5.769067
  C      -1.639191     -5.084407      5.876524
  C      -2.250143     -5.332358      7.273553
  C      -1.245812     -5.234849      8.439312
  C       0.117826     -5.893955      8.117123
  C       0.031130     -6.804030      6.886432
  C      -0.384401     -6.009441      5.648576
  H      -2.734306      4.180360     -0.701787
  H      -1.587803      3.150067     -1.598148
  H      -2.287440      2.583529     -0.069348
  H      -3.421430      1.478677     -2.062587
  H      -3.867106      3.074289     -2.680401
  H      -5.795558      2.034337     -1.560159
  H      -5.272884      3.495893     -0.635849
  H      -4.411265      0.377373      2.098342
  H      -5.077223     -2.140820      0.643141
  H      -5.036090     -1.953372      2.406376
  H      -2.862833     -2.582858     -0.616796
  H      -2.663535     -0.917804     -0.132640
  H      -0.461260     -2.099667     -0.759519
  H      -0.654747     -3.061453      0.697070
  H       0.563589     -1.321455      1.653991
  H       0.072901     -0.145716      0.442101
  H      -1.942113      0.399268      1.565790
  H      -0.835369      0.141013      2.901772
  H      -1.631784     -2.218889      3.114280
  H      -2.910034     -1.048107      3.392697
  H      -9.720733      0.971090      9.829213
  H      -8.701021      0.376147     11.163502
  H     -10.471237      0.207898     11.260605
  H     -10.451689     -1.404758      9.328515
  H      -9.433231     -1.991685     10.658620
  H      -7.390057     -1.102101      9.478843
  H      -8.411412     -0.507143      8.144560
  H      -8.152501     -4.631460      7.324166
  H      -6.244842     -5.645976      6.280610
  H      -5.508424     -4.038192      6.081664
  H      -8.002741     -6.506465      4.492182
  H      -8.848753     -5.202676      5.301707
  H      -9.887499     -5.846689      3.027215
  H      -8.438383     -5.169498      2.249556
  H      -9.761328     -3.236982      2.241068
  H     -10.690000     -3.722367      3.690312
  H      -9.057395     -2.857852      5.218469
  H      -8.898649     -1.710088      3.871591
  H      -6.632742     -2.391872      4.528288
  H      -6.987099     -3.083790      2.927288
  H      -3.197581      2.761856     10.435664
  H      -1.468257      2.532162     10.065675
  H      -2.277489      1.453887     11.204690
  H      -3.737957      0.577857      9.334004
  H      -2.929198      1.646630      8.195154
  H      -1.543392     -0.590957      9.773141
  H      -0.740702      0.475657      8.604728
  H      -2.709065     -2.206563      5.997275
  H      -0.098455     -3.616310      6.240399
  H      -0.954607     -3.415079      4.694004
  H      -3.072062     -4.616327      7.423453
  H      -2.705974     -6.333758      7.270594
  H      -1.080694     -4.183482      8.709920
  H      -1.701740     -5.713688      9.321767
  H       0.487830     -6.454884      8.986704
  H       0.867873     -5.110414      7.916690
  H      -0.697770     -7.610851      7.074077
  H       0.998030     -7.296867      6.697279
  H      -0.565960     -6.687391      4.799880
  H       0.464570     -5.380783      5.335712
  N      -4.162066     -2.884022      4.528551
  N      -4.262440     -1.818086      5.162804
  H      -5.082905     -1.807121      5.814321
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.072340611723
  N      -3.169194     -3.661965      1.867450
  C      -3.042761     -4.631842      0.776916
  C      -2.688518     -5.994822      1.343072
  N      -3.579147     -6.331481      2.475448
  C      -4.942151     -6.677462      2.031501
  C      -5.937998     -6.439877      3.146440
  N      -5.758710     -5.094496      3.716029
  Mo     -3.884182     -4.368773      3.621873
  N      -2.621665     -5.352659      4.848171
  C      -3.017076     -6.777137      4.832471
  C      -2.990409     -7.325247      3.409729
  H      -4.021500     -6.920065      5.274880
  H      -2.336965     -7.392017      5.444552
  H      -3.527459     -8.286705      3.336832
  H      -1.948222     -7.499185      3.109020
  H      -6.937299     -6.563989      2.703096
  H      -5.842302     -7.233305      3.916521
  H      -5.193114     -6.015328      1.189336
  H      -4.988543     -7.724250      1.675596
  H      -2.231776     -4.369402      0.079789
  H      -3.963016     -4.687277      0.158082
  H      -1.667615     -5.947427      1.745847
  H      -2.723488     -6.777205      0.561627
  C      -2.677464      3.181310     -1.028596
  C      -3.816738      2.528789     -1.811080
  C      -5.113931      2.439006     -1.045349
  O      -4.957410      1.675568      0.175321
  C      -5.009861      0.301386      0.050139
  O      -5.290993     -0.292784     -0.979708
  N      -4.714053     -0.276562      1.249176
  C      -4.568678     -1.705491      1.443078
  C      -3.097883     -2.215138      1.489199
  C      -2.439815     -1.958189      0.112771
  C      -0.914119     -2.070236      0.184799
  C      -0.327730     -0.910235      1.019218
  C      -1.374548     -0.345678      1.996561
  C      -2.269099     -1.451052      2.564450
  C      -9.670357      0.292071     10.469460
  C      -9.571832     -1.085494      9.798504
  C      -8.350318     -1.190268      8.910708
  O      -8.329829     -2.523282      8.321446
  C      -7.306641     -2.754311      7.443418
  O      -6.462287     -1.899793      7.147862
  N      -7.376336     -4.030941      6.963293
  C      -6.448970     -4.582621      5.991159
  C      -6.908233     -4.552012      4.505987
  C      -8.197497     -5.390879      4.376950
  C      -8.986811     -5.052579      3.119186
  C      -9.567576     -3.625525      3.215205
  C      -8.710769     -2.737264      4.122009
  C      -7.236552     -3.111843      4.017536
  C      -2.331395      1.790997     10.481164
  C      -2.713093      0.924360      9.288783
  C      -1.647643     -0.108096      9.002801
  O      -2.106801     -0.890190      7.891315
  C      -1.253566     -1.878481      7.491211
  O      -0.185129     -2.095649      7.994850
  N      -1.805957     -2.566853      6.487248
  C      -1.075481     -3.619312      5.824247
  C      -1.624670     -5.070123      5.911016
  C      -2.232997     -5.335183      7.302658
  C      -1.228075     -5.267329      8.461880
  C       0.128299     -5.938747      8.132463
  C       0.031562     -6.831421      6.903103
  C      -0.376542     -6.005528      5.671760
  H      -2.934593      4.220840     -0.721711
  H      -1.766859      3.227632     -1.624672
  H      -2.444797      2.606061     -0.118781
  H      -3.534891      1.503535     -2.132777
  H      -4.025796      3.105477     -2.728532
  H      -5.896853      1.978160     -1.653110
  H      -5.442582      3.440330     -0.709349
  H      -4.478569      0.345694      2.017460
  H      -5.099297     -2.201580      0.619716
  H      -5.054825     -1.981445      2.391410
  H      -2.871846     -2.604544     -0.660486
  H      -2.707064     -0.936677     -0.198283
  H      -0.476825     -2.083191     -0.825889
  H      -0.642751     -3.031987      0.654769
  H       0.555561     -1.269382      1.580365
  H       0.028768     -0.102222      0.356282
  H      -1.993468      0.411087      1.486453
  H      -0.876616      0.178543      2.825256
  H      -1.633555     -2.195410      3.068595
  H      -2.929144     -1.044588      3.341485
  H      -9.733299      1.096178      9.731185
  H      -8.796526      0.485516     11.098392
  H     -10.559897      0.365225     11.102943
  H     -10.469484     -1.273375      9.195234
  H      -9.523214     -1.878547     10.554232
  H      -7.419368     -1.037112      9.480348
  H      -8.382223     -0.440243      8.108653
  H      -8.131958     -4.606428      7.318965
  H      -6.243326     -5.632052      6.263880
  H      -5.507995     -4.030997      6.081757
  H      -7.976234     -6.463998      4.453443
  H      -8.831143     -5.155489      5.241401
  H      -9.784839     -5.785737      2.960365
  H      -8.328259     -5.125696      2.246157
  H      -9.627328     -3.184957      2.215209
  H     -10.591932     -3.659749      3.599377
  H      -9.041591     -2.829660      5.159230
  H      -8.844991     -1.678964      3.856004
  H      -6.632484     -2.382927      4.552124
  H      -6.930624     -3.056045      2.970764
  H      -3.107746      2.533744     10.685065
  H      -1.391217      2.333663     10.304208
  H      -2.196746      1.181420     11.388542
  H      -3.668779      0.407363      9.476920
  H      -2.863893      1.548303      8.393039
  H      -1.480085     -0.767955      9.870451
  H      -0.684060      0.363426      8.755627
  H      -2.674489     -2.179940      6.094177
  H      -0.083870     -3.620447      6.290477
  H      -0.938045     -3.378176      4.757001
  H      -3.051726     -4.612807      7.459649
  H      -2.693853     -6.334463      7.291847
  H      -1.054592     -4.220280      8.741060
  H      -1.685059     -5.758323      9.336919
  H       0.493546     -6.519738      8.997458
  H       0.883615     -5.160635      7.937556
  H      -0.702294     -7.637143      7.086218
  H       0.996940     -7.334400      6.713318
  H      -0.564347     -6.663977      4.820142
  H       0.476625     -5.376846      5.366260
  N      -4.141883     -2.834341      4.494921
  N      -4.254489     -1.722531      5.091127
  H      -5.068774     -1.682322      5.733880
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.075437595496
  N      -3.167551     -3.654695      1.883250
  C      -3.042788     -4.616175      0.784582
  C      -2.699531     -5.984593      1.334026
  N      -3.595197     -6.327803      2.455176
  C      -4.954300     -6.663805      2.002509
  C      -5.951835     -6.433334      3.116890
  N      -5.771231     -5.095725      3.700191
  Mo     -3.892624     -4.377896      3.622882
  N      -2.638680     -5.379174      4.838093
  C      -3.039229     -6.800035      4.805284
  C      -3.012004     -7.333960      3.377578
  H      -4.045745     -6.941269      5.240794
  H      -2.366196     -7.423802      5.414848
  H      -3.553234     -8.289359      3.293661
  H      -1.972082     -7.510033      3.075126
  H      -6.947925     -6.552498      2.672757
  H      -5.856943     -7.232116      3.877804
  H      -5.199429     -5.993700      1.168463
  H      -5.002144     -7.706230      1.636219
  H      -2.225957     -4.354981      0.097646
  H      -3.957460     -4.658017      0.160763
  H      -1.683025     -5.947916      1.742591
  H      -2.732349     -6.757506      0.543718
  C      -2.635318      3.154471     -1.066878
  C      -3.785673      2.514562     -1.831967
  C      -5.079653      2.438912     -1.030058
  O      -4.916460      1.694278      0.207108
  C      -4.971048      0.331767      0.086545
  O      -5.249930     -0.254076     -0.943507
  N      -4.677968     -0.249264      1.280058
  C      -4.542888     -1.681949      1.460671
  C      -3.076085     -2.205882      1.509825
  C      -2.401577     -1.963575      0.140334
  C      -0.881351     -2.092436      0.230802
  C      -0.290455     -0.930187      1.058048
  C      -1.336678     -0.347754      2.019126
  C      -2.247990     -1.440847      2.587308
  C      -9.630986      0.174970     10.556061
  C      -9.535247     -1.180389      9.865882
  C      -8.342358     -1.234237      8.928954
  O      -8.321850     -2.544684      8.320880
  C      -7.306087     -2.763989      7.438084
  O      -6.470301     -1.931540      7.151704
  N      -7.377809     -4.021682      6.950009
  C      -6.450710     -4.574385      5.980780
  C      -6.916172     -4.549916      4.496224
  C      -8.213210     -5.387525      4.384485
  C      -9.026358     -5.046478      3.134482
  C      -9.597755     -3.617857      3.240637
  C      -8.712703     -2.726903      4.132758
  C      -7.237996     -3.107153      4.006528
  C      -2.360514      1.924584     10.381507
  C      -2.752564      1.001695      9.224035
  C      -1.680372     -0.034613      8.949792
  O      -2.144786     -0.873056      7.873078
  C      -1.279084     -1.865009      7.491484
  O      -0.177809     -2.049432      8.024523
  N      -1.831952     -2.577551      6.476905
  C      -1.097439     -3.634310      5.820268
  C      -1.643899     -5.089842      5.906431
  C      -2.253928     -5.357397      7.297030
  C      -1.253708     -5.275507      8.460135
  C       0.105936     -5.931462      8.129827
  C       0.019151     -6.827956      6.893045
  C      -0.392371     -6.014577      5.666581
  H      -2.892542      4.175595     -0.758869
  H      -1.729458      3.202969     -1.691219
  H      -2.390044      2.583314     -0.150949
  H      -3.509113      1.503810     -2.157034
  H      -4.004367      3.087392     -2.754805
  H      -5.880065      1.985145     -1.623578
  H      -5.397858      3.433275     -0.697097
  H      -4.441104      0.362997      2.051481
  H      -5.079785     -2.170175      0.631803
  H      -5.033327     -1.959639      2.407076
  H      -2.833931     -2.610441     -0.632528
  H      -2.648456     -0.940350     -0.177929
  H      -0.433729     -2.117983     -0.774522
  H      -0.630026     -3.052718      0.710345
  H       0.578104     -1.285655      1.629406
  H       0.079953     -0.136806      0.391311
  H      -1.940860      0.408788      1.495438
  H      -0.840786      0.181997      2.845761
  H      -1.625502     -2.184053      3.104662
  H      -2.910949     -1.021859      3.353455
  H      -9.741125      0.989319      9.818342
  H      -8.727411      0.384895     11.154288
  H     -10.499388      0.207752     11.232176
  H     -10.455781     -1.381775      9.292984
  H      -9.443407     -1.982673     10.617709
  H      -7.397409     -1.074374      9.468767
  H      -8.409947     -0.474328      8.135751
  H      -8.133303     -4.591481      7.298883
  H      -6.248094     -5.618594      6.258057
  H      -5.513481     -4.021785      6.067681
  H      -7.995999     -6.461418      4.462438
  H      -8.833017     -5.150703      5.263497
  H      -9.835298     -5.778512      2.985961
  H      -8.379815     -5.116888      2.244849
  H      -9.675408     -3.179931      2.234678
  H     -10.618531     -3.650974      3.647713
  H      -9.028414     -2.810675      5.183903
  H      -8.840227     -1.667702      3.861615
  H      -6.614906     -2.375326      4.534158
  H      -6.947457     -3.057146      2.945719
  H      -3.142083      2.670577     10.579262
  H      -1.429782      2.470624     10.160258
  H      -2.201695      1.350188     11.310538
  H      -3.695500      0.479574      9.450434
  H      -2.927055      1.593300      8.309114
  H      -1.487282     -0.656582      9.839039
  H      -0.731678      0.439832      8.661136
  H      -2.704349     -2.201367      6.075050
  H      -0.106266     -3.625580      6.290357
  H      -0.959340     -3.399575      4.750758
  H      -3.075677     -4.644032      7.454819
  H      -2.710480     -6.357656      7.281688
  H      -1.089468     -4.228763      8.745282
  H      -1.706634     -5.766781      9.331991
  H       0.473676     -6.502221      8.991163
  H       0.853425     -5.147415      7.940105
  H      -0.709553     -7.634995      7.069461
  H       0.984595     -7.319438      6.700457
  H      -0.574165     -6.680946      4.812865
  H       0.454347     -5.382308      5.364844
  N      -4.158076     -2.858088      4.515976
  N      -4.261019     -1.765113      5.126027
  H      -5.079125     -1.736368      5.768829
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.071949543175
  N      -3.204500     -3.620980      1.887919
  C      -3.097846     -4.558983      0.763339
  C      -2.736786     -5.935505      1.285817
  N      -3.612729     -6.302649      2.422939
  C      -4.985596     -6.635259      1.985431
  C      -5.971369     -6.425862      3.118823
  N      -5.782160     -5.098337      3.719185
  Mo     -3.908408     -4.372756      3.623645
  N      -2.635069     -5.384435      4.804866
  C      -3.020999     -6.810214      4.760201
  C      -3.006498     -7.319518      3.324115
  H      -4.019999     -6.971640      5.207857
  H      -2.331588     -7.435328      5.348859
  H      -3.538828     -8.282009      3.234264
  H      -1.964400     -7.479671      3.006720
  H      -6.979537     -6.539057      2.684298
  H      -5.867223     -7.235478      3.871564
  H      -5.248697     -5.953662      1.162566
  H      -5.036107     -7.669661      1.603500
  H      -2.291718     -4.281797      0.061401
  H      -4.031246     -4.589680      0.156165
  H      -1.705749     -5.900911      1.674076
  H      -2.783963     -6.693575      0.481740
  C      -2.404862      3.052479     -1.046605
  C      -3.600917      2.405907     -1.777376
  C      -4.907656      2.434125     -0.990138
  O      -4.789758      1.735352      0.252055
  C      -4.912154      0.370741      0.146279
  O      -5.214612     -0.231741     -0.880726
  N      -4.663530     -0.193964      1.333818
  C      -4.568942     -1.622431      1.524694
  C      -3.113946     -2.166910      1.551991
  C      -2.476518     -1.902268      0.167982
  C      -0.945586     -2.042698      0.202894
  C      -0.320609     -0.911456      1.054363
  C      -1.341242     -0.349486      2.078642
  C      -2.244815     -1.446482      2.638972
  C      -9.633650      0.139179     10.580935
  C      -9.542402     -1.227469      9.897245
  C      -8.337945     -1.303134      8.983666
  O      -8.321037     -2.622499      8.379549
  C      -7.304042     -2.833503      7.495419
  O      -6.449761     -1.974133      7.210265
  N      -7.382854     -4.097488      6.997713
  C      -6.453197     -4.630667      6.016463
  C      -6.928244     -4.578366      4.536425
  C      -8.221610     -5.423850      4.414116
  C      -9.047357     -5.064792      3.173810
  C      -9.634965     -3.644472      3.307563
  C      -8.753159     -2.770291      4.216033
  C      -7.267759     -3.134488      4.075153
  C      -2.474403      2.004105     10.209611
  C      -2.821486      1.074421      9.058034
  C      -1.737782      0.020705      8.853828
  O      -2.169259     -0.823522      7.768770
  C      -1.292789     -1.826768      7.417625
  O      -0.187420     -1.997070      7.965630
  N      -1.836323     -2.574614      6.416752
  C      -1.097676     -3.630472      5.770034
  C      -1.637976     -5.083955      5.869329
  C      -2.251089     -5.343999      7.260359
  C      -1.252808     -5.249150      8.429636
  C       0.115797     -5.898068      8.113414
  C       0.034940     -6.801963      6.880373
  C      -0.379306     -5.999184      5.640523
  H      -2.591374      4.113663     -0.808092
  H      -1.485971      3.012319     -1.649777
  H      -2.206046      2.539527     -0.118801
  H      -3.387493      1.354622     -2.042029
  H      -3.779785      2.929965     -2.712344
  H      -5.742341      1.980026     -1.567447
  H      -5.168354      3.464755     -0.697132
  H      -4.414620      0.429153      2.097052
  H      -5.112458     -2.103141      0.702271
  H      -5.058135     -1.891110      2.461994
  H      -2.940728     -2.527205     -0.611613
  H      -2.734681     -0.869392     -0.115789
  H      -0.531695     -2.041426     -0.820700
  H      -0.675799     -3.017144      0.642882
  H       0.575570     -1.293894      1.587819
  H       0.031547     -0.101327      0.394354
  H      -1.969288      0.431813      1.603964
  H      -0.809439      0.143478      2.914559
  H      -1.597956     -2.216281      3.108007
  H      -2.882713     -1.045838      3.451814
  H      -9.721572      0.950944      9.846698
  H      -8.741335      0.338086     11.191488
  H     -10.507402      0.192402     11.240484
  H     -10.453941     -1.420772      9.308012
  H      -9.472502     -2.028583     10.649769
  H      -7.397487     -1.151314      9.538732
  H      -8.388783     -0.540462      8.190170
  H      -8.144514     -4.678154      7.348828
  H      -6.241890     -5.682028      6.277487
  H      -5.506553     -4.077363      6.103879
  H      -7.992202     -6.494768      4.469269
  H      -8.844142     -5.211608      5.299955
  H      -9.851867     -5.798846      3.022738
  H      -8.405396     -5.118998      2.278138
  H      -9.720255     -3.183730      2.309717
  H     -10.660940     -3.693436      3.717636
  H      -9.060899     -2.885518      5.267382
  H      -8.896963     -1.710371      3.970530
  H      -6.647850     -2.413233      4.613043
  H      -6.982387     -3.058344      3.014053
  H      -3.268534      2.762103     10.343466
  H      -1.516814      2.519993     10.028312
  H      -2.368671      1.458040     11.159151
  H      -3.791529      0.585681      9.254561
  H      -2.948518      1.638156      8.119956
  H      -1.589375     -0.585141      9.763549
  H      -0.757854      0.466966      8.598820
  H      -2.707505     -2.209636      6.007016
  H      -0.105524     -3.614762      6.237201
  H      -0.960973     -3.407419      4.698250
  H      -3.075372     -4.634322      7.410502
  H      -2.702149     -6.349227      7.250838
  H      -1.094025     -4.197444      8.704266
  H      -1.711332     -5.736425      9.307278
  H       0.486332     -6.462555      8.986474
  H       0.865836     -5.106019      7.916925
  H      -0.692226     -7.619245      7.062672
  H       1.005346     -7.287481      6.695814
  H      -0.555425     -6.672978      4.782638
  H       0.470893     -5.358577      5.333483
  N      -4.156649     -2.893342      4.567022
  N      -4.264382     -1.850948      5.219269
  H      -5.078048     -1.863233      5.864334
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.074850094446
  N      -3.171239     -3.665270      1.871278
  C      -3.054647     -4.624149      0.767081
  C      -2.703642     -5.993058      1.316351
  N      -3.589335     -6.340462      2.452008
  C      -4.958062     -6.680765      2.011195
  C      -5.950101     -6.449054      3.134161
  N      -5.763259     -5.107554      3.712735
  Mo     -3.884457     -4.387837      3.618500
  N      -2.618315     -5.383363      4.824769
  C      -3.012523     -6.807464      4.801069
  C      -2.993603     -7.343598      3.373865
  H      -4.014653     -6.954832      5.245379
  H      -2.330624     -7.426091      5.405492
  H      -3.529915     -8.304928      3.294894
  H      -1.951862     -7.513728      3.067137
  H      -6.952754     -6.568825      2.693195
  H      -5.853962     -7.247008      3.900544
  H      -5.212687     -6.012401      1.174518
  H      -5.008354     -7.724572      1.646897
  H      -2.244610     -4.357453      0.068339
  H      -3.979417     -4.667633      0.152478
  H      -1.678287     -5.952372      1.713554
  H      -2.746175     -6.766789      0.524936
  C      -2.656678      3.154058     -1.014673
  C      -3.799712      2.518512     -1.787811
  C      -5.095220      2.449360     -0.996437
  O      -4.935725      1.691645      0.236133
  C      -5.002227      0.325341      0.093596
  O      -5.305578     -0.249695     -0.965235
  N      -4.701095     -0.272820      1.284829
  C      -4.553967     -1.704143      1.458152
  C      -3.093878     -2.216278      1.508578
  C      -2.428071     -1.954918      0.146165
  C      -0.911436     -2.067046      0.227530
  C      -0.330780     -0.910967      1.066521
  C      -1.378995     -0.352520      2.032020
  C      -2.271892     -1.461230      2.590102
  C      -9.651497      0.312043     10.442180
  C      -9.558028     -1.076695      9.789402
  C      -8.350694     -1.181534      8.889079
  O      -8.330578     -2.522127      8.314871
  C      -7.307041     -2.757543      7.445994
  O      -6.447462     -1.908045      7.162363
  N      -7.384391     -4.033982      6.965012
  C      -6.453151     -4.592224      5.999816
  C      -6.910462     -4.563492      4.511506
  C      -8.207424     -5.402243      4.389480
  C      -9.008428     -5.063381      3.130561
  C      -9.581206     -3.632005      3.228783
  C      -8.709842     -2.742321      4.135839
  C      -7.232111     -3.120748      4.022523
  C      -2.364772      1.856237     10.466484
  C      -2.739762      0.964946      9.275706
  C      -1.668700     -0.061834      8.971571
  O      -2.119685     -0.869650      7.851577
  C      -1.255534     -1.857655      7.454983
  O      -0.157282     -2.040345      7.980281
  N      -1.807338     -2.581748      6.442148
  C      -1.072707     -3.635793      5.784646
  C      -1.617452     -5.088234      5.886273
  C      -2.227940     -5.344050      7.281895
  C      -1.221782     -5.261883      8.446300
  C       0.140348     -5.926692      8.122449
  C       0.047596     -6.828844      6.892928
  C      -0.365239     -6.018013      5.654973
  H      -2.906639      4.181228     -0.713958
  H      -1.745773      3.192389     -1.624578
  H      -2.424764      2.579523     -0.101758
  H      -3.527542      1.502811     -2.108606
  H      -4.008856      3.097269     -2.709056
  H      -5.892509      1.997913     -1.597127
  H      -5.410312      3.448626     -0.661629
  H      -4.468112      0.336204      2.059637
  H      -5.076652     -2.189768      0.629983
  H      -5.039809     -1.995366      2.392207
  H      -2.856578     -2.600308     -0.627311
  H      -2.688962     -0.932257     -0.164084
  H      -0.470529     -2.072384     -0.775075
  H      -0.646593     -3.031342      0.691340
  H       0.540156     -1.271596      1.632432
  H       0.030285     -0.101594      0.409708
  H      -1.992989      0.405515      1.522805
  H      -0.886652      0.167766      2.861884
  H      -1.637514     -2.207110      3.090952
  H      -2.932934     -1.062174      3.365834
  H      -9.727837      1.105201      9.687790
  H      -8.771127      0.524772     11.060346
  H     -10.529033      0.385978     11.089308
  H     -10.458739     -1.283250      9.193570
  H      -9.498719     -1.857935     10.561948
  H      -7.419047     -1.014296      9.450871
  H      -8.393285     -0.440736      8.075149
  H      -8.150368     -4.605260      7.315633
  H      -6.253965     -5.641555      6.277626
  H      -5.507808     -4.044167      6.091744
  H      -7.990416     -6.476631      4.468296
  H      -8.837394     -5.163756      5.262784
  H      -9.815956     -5.795508      2.981790
  H      -8.355939     -5.142711      2.245937
  H      -9.644472     -3.191190      2.221319
  H     -10.609578     -3.663325      3.621104
  H      -9.033995     -2.834577      5.184322
  H      -8.840609     -1.682251      3.869718
  H      -6.617300     -2.390010      4.557689
  H      -6.930550     -3.066431      2.965523
  H      -3.147893      2.592072     10.682280
  H      -1.438218      2.416005     10.277191
  H      -2.214896      1.257325     11.372199
  H      -3.683832      0.434120      9.478609
  H      -2.903650      1.578963      8.379196
  H      -1.493053     -0.718348      9.840842
  H      -0.710339      0.427032      8.714915
  H      -2.684786     -2.211332      6.040127
  H      -0.076721     -3.626446      6.247829
  H      -0.941469     -3.406444      4.711955
  H      -3.049282     -4.625496      7.433523
  H      -2.686580     -6.345478      7.276276
  H      -1.050385     -4.212241      8.718617
  H      -1.679845     -5.746669      9.327045
  H       0.509093     -6.496504      8.992935
  H       0.894469     -5.144817      7.921515
  H      -0.684049     -7.637719      7.081778
  H       1.015547     -7.325724      6.704465
  H      -0.551242     -6.685487      4.803059
  H       0.488173     -5.389540      5.344140
  N      -4.136444     -2.875800      4.524718
  N      -4.231853     -1.797527      5.154605
  H      -5.051891     -1.772540      5.801847
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.071546327348
  N      -3.169446     -3.641621      1.880500
  C      -3.037086     -4.612931      0.794979
  C      -2.694050     -5.976383      1.353584
  N      -3.592441     -6.311057      2.467487
  C      -4.942803     -6.653314      2.009437
  C      -5.945347     -6.418032      3.113403
  N      -5.774751     -5.077026      3.689757
  Mo     -3.899593     -4.354755      3.621750
  N      -2.649690     -5.346893      4.851280
  C      -3.052244     -6.767438      4.821591
  C      -3.014893     -7.309509      3.397280
  H      -4.060454     -6.905475      5.253290
  H      -2.381306     -7.387734      5.437830
  H      -3.552447     -8.265878      3.312212
  H      -1.973591     -7.484092      3.103824
  H      -6.935506     -6.541757      2.666695
  H      -5.849952     -7.211905      3.876059
  H      -5.183337     -5.990139      1.171298
  H      -4.983463     -7.698825      1.651057
  H      -2.221669     -4.356085      0.114151
  H      -3.943515     -4.663458      0.168707
  H      -1.684522     -5.937328      1.767025
  H      -2.721369     -6.754740      0.570218
  C      -2.604466      3.129092     -1.125735
  C      -3.765503      2.476546     -1.878344
  C      -5.062361      2.414294     -1.082152
  O      -4.908678      1.685025      0.156788
  C      -4.976801      0.318489      0.057136
  O      -5.261975     -0.288338     -0.952685
  N      -4.677509     -0.237473      1.258245
  C      -4.549439     -1.666251      1.458883
  C      -3.073271     -2.193736      1.495344
  C      -2.399520     -1.965330      0.116550
  C      -0.874176     -2.092354      0.200940
  C      -0.278285     -0.917401      1.019327
  C      -1.320748     -0.323325      1.981899
  C      -2.233539     -1.413901      2.563448
  C      -9.581707      0.061922     10.661674
  C      -9.503026     -1.261651      9.941457
  C      -8.317797     -1.293735      8.974404
  O      -8.310151     -2.580789      8.348126
  C      -7.303749     -2.776800      7.436889
  O      -6.476946     -1.944215      7.136257
  N      -7.377040     -4.022151      6.943721
  C      -6.453912     -4.564010      5.962262
  C      -6.924269     -4.533150      4.478880
  C      -8.221566     -5.371964      4.366390
  C      -9.034881     -5.032927      3.113654
  C      -9.607241     -3.604151      3.211647
  C      -8.726410     -2.713453      4.103838
  C      -7.248737     -3.090978      3.985504
  C      -2.347901      1.920682     10.373384
  C      -2.747049      1.001445      9.227541
  C      -1.679174     -0.042887      8.976016
  O      -2.145841     -0.869873      7.907023
  C      -1.289613     -1.865874      7.528284
  O      -0.210309     -2.068142      8.044875
  N      -1.838178     -2.558707      6.517720
  C      -1.104869     -3.614071      5.857862
  C      -1.662792     -5.066304      5.928521
  C      -2.284012     -5.336540      7.311346
  C      -1.293623     -5.268830      8.479464
  C       0.059545     -5.933615      8.152395
  C      -0.023335     -6.822825      6.910872
  C      -0.417043     -5.998102      5.692886
  H      -2.849711      4.160586     -0.832388
  H      -1.696310      3.160307     -1.749161
  H      -2.362836      2.572442     -0.202737
  H      -3.496515      1.457636     -2.189570
  H      -3.980900      3.034006     -2.805992
  H      -5.864885      1.954085     -1.668497
  H      -5.372331      3.414888     -0.759761
  H      -4.425620      0.391222      2.021348
  H      -5.108480     -2.170274      0.640117
  H      -5.034362     -1.920112      2.423654
  H      -2.836323     -2.621199     -0.652834
  H      -2.645721     -0.945740     -0.208798
  H      -0.427662     -2.128563     -0.808833
  H      -0.621047     -3.048416      0.685830
  H       0.590883     -1.262113      1.587198
  H       0.089938     -0.132245      0.347077
  H      -1.922661      0.424710      1.454487
  H      -0.819334      0.218727      2.803826
  H      -1.608426     -2.149382      3.079644
  H      -2.892250     -0.988632      3.331523
  H      -9.704464      0.892796      9.945138
  H      -8.659826      0.248999     11.240032
  H     -10.445508      0.075802     11.361381
  H     -10.440882     -1.441393      9.390538
  H      -9.399717     -2.079856     10.672095
  H      -7.357715     -1.150417      9.491499
  H      -8.393240     -0.523325      8.194716
  H      -8.125661     -4.599621      7.304244
  H      -6.248091     -5.609131      6.234593
  H      -5.515346     -4.011923      6.046172
  H      -8.001714     -6.445909      4.448836
  H      -8.842796     -5.135140      5.242817
  H      -9.845763     -5.764979      2.966051
  H      -8.386681     -5.103823      2.225187
  H      -9.680206     -3.167722      2.204875
  H     -10.630008     -3.635765      3.612754
  H      -9.047778     -2.797590      5.152200
  H      -8.855936     -1.654111      3.829404
  H      -6.627763     -2.358899      4.514043
  H      -6.955296     -3.039907      2.926226
  H      -3.122170      2.676342     10.554127
  H      -1.407613      2.446452     10.152395
  H      -2.200167      1.351810     11.309348
  H      -3.697443      0.494143      9.449806
  H      -2.912187      1.588936      8.307642
  H      -1.496574     -0.661096      9.868607
  H      -0.725916      0.415914      8.694202
  H      -2.701327     -2.169314      6.111660
  H      -0.118285     -3.615442      6.336501
  H      -0.956177     -3.368784      4.792338
  H      -3.101190     -4.618270      7.468609
  H      -2.746883     -6.332518      7.286714
  H      -1.124337     -4.225397      8.774384
  H      -1.753764     -5.762516      9.341668
  H       0.416059     -6.510730      9.008580
  H       0.810022     -5.156058      7.973998
  H      -0.755884     -7.622621      7.072881
  H       0.937599     -7.319307      6.721130
  H      -0.592960     -6.655305      4.836560
  H       0.431731     -5.371569      5.407036
  N      -4.174572     -2.815566      4.489931
  N      -4.293054     -1.699466      5.074525
  H      -5.113457     -1.649572      5.707674
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.075905097592
  N      -3.175169     -3.656090      1.883620
  C      -3.059820     -4.609681      0.775464
  C      -2.705930     -5.980505      1.316024
  N      -3.590021     -6.332225      2.448474
  C      -4.956765     -6.670930      2.008154
  C      -5.945969     -6.447435      3.133808
  N      -5.762075     -5.110736      3.718088
  Mo     -3.885504     -4.388417      3.626839
  N      -2.619865     -5.391062      4.828712
  C      -3.013705     -6.814544      4.793439
  C      -2.993048     -7.340206      3.363120
  H      -4.016678     -6.964108      5.236003
  H      -2.332386     -7.438104      5.394412
  H      -3.528717     -8.300185      3.279913
  H      -1.952459     -7.507666      3.052391
  H      -6.948628     -6.567407      2.696708
  H      -5.843832     -7.248334      3.894363
  H      -5.213343     -5.999011      1.176623
  H      -5.005632     -7.711580      1.639091
  H      -2.249377     -4.341915      0.077966
  H      -3.985132     -4.649780      0.161061
  H      -1.681653     -5.943308      1.713042
  H      -2.746866     -6.748896      0.521540
  C      -2.626201      3.164840     -1.003925
  C      -3.792267      2.533701     -1.773841
  C      -5.085586      2.463789     -0.970564
  O      -4.920849      1.706963      0.257896
  C      -4.972872      0.342831      0.122969
  O      -5.245642     -0.234761     -0.915468
  N      -4.692371     -0.250213      1.310717
  C      -4.557495     -1.683045      1.484082
  C      -3.091669     -2.206421      1.520725
  C      -2.435663     -1.951326      0.143454
  C      -0.910077     -2.076200      0.211541
  C      -0.312697     -0.924341      1.047629
  C      -1.351703     -0.356198      2.033745
  C      -2.251871     -1.456379      2.599284
  C      -9.663034      0.292323     10.444908
  C      -9.563287     -1.092073      9.787124
  C      -8.352469     -1.183799      8.885971
  O      -8.328587     -2.518997      8.305143
  C      -7.304160     -2.758189      7.442653
  O      -6.458179     -1.921151      7.162087
  N      -7.374494     -4.028397      6.963851
  C      -6.443677     -4.586871      6.002070
  C      -6.907858     -4.568563      4.516179
  C      -8.200656     -5.414706      4.406334
  C      -9.017874     -5.082876      3.155106
  C      -9.597104     -3.655983      3.255684
  C      -8.717063     -2.758224      4.147685
  C      -7.238684     -3.128808      4.021491
  C      -2.370891      1.902669     10.368130
  C      -2.751003      0.989511      9.207299
  C      -1.677788     -0.052010      8.947416
  O      -2.133911     -0.881374      7.866166
  C      -1.268607     -1.874862      7.483994
  O      -0.172454     -2.061271      8.011480
  N      -1.820648     -2.591484      6.470438
  C      -1.085105     -3.641799      5.808518
  C      -1.624599     -5.099088      5.894063
  C      -2.232583     -5.371404      7.284239
  C      -1.232435     -5.289327      8.448330
  C       0.129954     -5.940089      8.119408
  C       0.044116     -6.833683      6.880652
  C      -0.369331     -6.016644      5.652199
  H      -2.872004      4.198356     -0.687719
  H      -1.720461      3.205092     -1.628615
  H      -2.378817      2.586165     -0.093782
  H      -3.524176      1.512070     -2.107304
  H      -4.013081      3.115892     -2.690778
  H      -5.893585      2.014884     -1.567769
  H      -5.398352      3.464085     -0.628942
  H      -4.460102      0.358933      2.089357
  H      -5.094048     -2.164501      0.655050
  H      -5.041738     -1.968946      2.428865
  H      -2.875539     -2.591160     -0.630851
  H      -2.695150     -0.926203     -0.163450
  H      -0.477094     -2.087879     -0.801599
  H      -0.643895     -3.040808      0.676426
  H       0.570843     -1.286601      1.603572
  H       0.044530     -0.121659      0.382607
  H      -1.969652      0.406897      1.528457
  H      -0.845888      0.160184      2.863123
  H      -1.616270     -2.206963      3.096882
  H      -2.905949     -1.050176      3.382167
  H      -9.748087      1.092184      9.688328
  H      -8.775086      0.510407     11.063787
  H     -10.542930      0.354244     11.094997
  H     -10.469656     -1.300755      9.191485
  H      -9.497143     -1.880474     10.557985
  H      -7.419714     -1.017350      9.450332
  H      -8.395474     -0.438016      8.074754
  H      -8.133436     -4.594836      7.309264
  H      -6.240354     -5.632023      6.284772
  H      -5.504630     -4.032149      6.088884
  H      -7.976988     -6.487337      4.486699
  H      -8.822148     -5.179289      5.284605
  H      -9.823592     -5.820248      3.013445
  H      -8.374007     -5.155994      2.263835
  H      -9.675853     -3.220050      2.247635
  H     -10.619771     -3.693567      3.661473
  H      -9.030231     -2.844657      5.199391
  H      -8.852795     -1.700553      3.875808
  H      -6.619148     -2.391517      4.546115
  H      -6.949835     -3.079409      2.959370
  H      -3.154504      2.653729     10.548002
  H      -1.428729      2.436619     10.165396
  H      -2.232690      1.329388     11.300397
  H      -3.702634      0.479581      9.421053
  H      -2.909803      1.579729      8.290307
  H      -1.496664     -0.675302      9.835163
  H      -0.721918      0.412415      8.671328
  H      -2.692367     -2.218142      6.070345
  H      -0.092931     -3.629888      6.273256
  H      -0.952255     -3.404536      4.740420
  H      -3.055530     -4.660970      7.443183
  H      -2.685976     -6.374687      7.267249
  H      -1.070813     -4.241297      8.734133
  H      -1.685964     -5.784807      9.320227
  H       0.499758     -6.513621      8.982950
  H       0.878188     -5.150501      7.930215
  H      -0.683831     -7.647604      7.056068
  H       1.011769     -7.321242      6.688827
  H      -0.548345     -6.681745      4.792042
  H       0.478904     -5.375673      5.351701
  N      -4.142188     -2.881180      4.535593
  N      -4.245775     -1.803466      5.159365
  H      -5.061314     -1.789672      5.803604
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.071823171225
  N      -3.198270     -3.643382      1.860950
  C      -3.074015     -4.604141      0.759712
  C      -2.724321     -5.971645      1.313015
  N      -3.614003     -6.319214      2.443673
  C      -4.978498     -6.660561      1.996432
  C      -5.974619     -6.429675      3.114742
  N      -5.791081     -5.088332      3.695060
  Mo     -3.913326     -4.363713      3.607263
  N      -2.650490     -5.356379      4.818330
  C      -3.044578     -6.779767      4.796965
  C      -3.022045     -7.320246      3.370172
  H      -4.046843     -6.925288      5.239768
  H      -2.363546     -7.395442      5.404511
  H      -3.559248     -8.281215      3.290570
  H      -1.979299     -7.492617      3.068134
  H      -6.976613     -6.552728      2.673088
  H      -5.876808     -7.228263      3.880942
  H      -5.229948     -5.992749      1.158567
  H      -5.027082     -7.705550      1.632935
  H      -2.260414     -4.338007      0.067303
  H      -3.993765     -4.648554      0.140237
  H      -1.701025     -5.927289      1.714490
  H      -2.760666     -6.747625      0.522843
  C      -2.478000      3.062468     -1.097196
  C      -3.624415      2.413696     -1.843756
  C      -4.935309      2.418088     -1.080736
  O      -4.824969      1.713787      0.169937
  C      -4.952245      0.348050      0.059916
  O      -5.290561     -0.250420     -0.983636
  N      -4.662703     -0.220917      1.258702
  C      -4.556905     -1.653496      1.449947
  C      -3.104909     -2.192104      1.502250
  C      -2.434253     -1.943001      0.144190
  C      -0.919467     -2.081631      0.226277
  C      -0.319020     -0.929659      1.064580
  C      -1.358695     -0.350667      2.033159
  C      -2.269430     -1.443654      2.588010
  C      -9.587923      0.060082     10.676421
  C      -9.510113     -1.274750      9.961132
  C      -8.323676     -1.326328      9.010884
  O      -8.314768     -2.624878      8.387588
  C      -7.310695     -2.816955      7.473046
  O      -6.459937     -1.949480      7.166646
  N      -7.394095     -4.078622      6.973237
  C      -6.468807     -4.612388      5.983961
  C      -6.938676     -4.556723      4.502717
  C      -8.236886     -5.387214      4.370257
  C      -9.037394     -5.020600      3.122384
  C      -9.612886     -3.594139      3.249181
  C      -8.740005     -2.728905      4.168166
  C      -7.260729     -3.109961      4.043683
  C      -2.421421      1.933542     10.402436
  C      -2.795674      1.029453      9.212698
  C      -1.715050      0.009440      8.908888
  O      -2.165047     -0.814630      7.794300
  C      -1.292641     -1.802937      7.407465
  O      -0.185367     -1.979287      7.942794
  N      -1.841538     -2.536426      6.406980
  C      -1.104644     -3.602582      5.765527
  C      -1.651294     -5.052637      5.881037
  C      -2.265833     -5.291611      7.279671
  C      -1.259603     -5.194048      8.444367
  C       0.106611     -5.862896      8.129503
  C       0.019081     -6.779810      6.911175
  C      -0.393577     -5.986548      5.663382
  H      -2.687145      4.098479     -0.863200
  H      -1.553449      3.043487     -1.677497
  H      -2.301065      2.544108     -0.168140
  H      -3.390932      1.386333     -2.104092
  H      -3.785229      2.940119     -2.782617
  H      -5.742139      1.962486     -1.667192
  H      -5.211785      3.436418     -0.792592
  H      -4.406984      0.398639      2.015189
  H      -5.094429     -2.145303      0.630645
  H      -5.050328     -1.916088      2.381276
  H      -2.875152     -2.582755     -0.632320
  H      -2.675816     -0.914980     -0.161716
  H      -0.476099     -2.098013     -0.774592
  H      -0.676330     -3.049868      0.689609
  H       0.549048     -1.300205      1.629507
  H       0.053946     -0.129037      0.405902
  H      -1.962151      0.416929      1.524805
  H      -0.856752      0.167223      2.864966
  H      -1.644981     -2.199082      3.090768
  H      -2.926720     -1.028189      3.366189
  H      -9.688772      0.881590      9.966427
  H      -8.685226      0.238389     11.263772
  H     -10.451849      0.094889     11.359808
  H     -10.431925     -1.452046      9.397889
  H      -9.423927     -2.083052     10.692969
  H      -7.370927     -1.183707      9.536842
  H      -8.394569     -0.556936      8.232075
  H      -8.155025     -4.665544      7.336787
  H      -6.259922     -5.663443      6.242898
  H      -5.522459     -4.062971      6.071708
  H      -8.018810     -6.460347      4.428152
  H      -8.865919     -5.165148      5.249210
  H      -9.843080     -5.744152      2.955636
  H      -8.380498     -5.079782      2.240074
  H      -9.677301     -3.135415      2.251943
  H     -10.641942     -3.628956      3.643430
  H      -9.065634     -2.839235      5.213902
  H      -8.870934     -1.666278      3.923410
  H      -6.645860     -2.398250      4.591486
  H      -6.959077     -3.035319      2.991624
  H      -3.211060      2.663384     10.621521
  H      -1.499736      2.502855     10.200523
  H      -2.258227      1.342862     11.312089
  H      -3.737356      0.487488      9.421370
  H      -2.968576      1.639148      8.312675
  H      -1.533577     -0.638671      9.787664
  H      -0.755993      0.507011      8.645051
  H      -2.720494     -2.166510      6.000014
  H      -0.109587     -3.591921      6.235408
  H      -0.966209     -3.386571      4.689091
  H      -3.088313     -4.568544      7.422484
  H      -2.725385     -6.290186      7.287598
  H      -1.093239     -4.142068      8.703864
  H      -1.717148     -5.667248      9.331925
  H       0.474509     -6.421467      9.006344
  H       0.858948     -5.086020      7.918655
  H      -0.714509     -7.580533      7.108534
  H       0.989309     -7.281564      6.729808
  H      -0.578537     -6.663796      4.824705
  H       0.457156     -5.365341      5.346103
  N      -4.175720     -2.846803      4.506886
  N      -4.274969     -1.760451      5.124443
  H      -5.098029     -1.729017      5.772638
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076558134348
  N      -3.177514     -3.650878      1.876328
  C      -3.055686     -4.610749      0.775377
  C      -2.707821     -5.979527      1.323588
  N      -3.597294     -6.324914      2.451369
  C      -4.960563     -6.662950      2.005181
  C      -5.954640     -6.432595      3.124043
  N      -5.771789     -5.093904      3.705491
  Mo     -3.894236     -4.374682      3.619962
  N      -2.634090     -5.373903      4.829549
  C      -3.031097     -6.796530      4.800083
  C      -3.007213     -7.329563      3.372132
  H      -4.035191     -6.941902      5.240084
  H      -2.352955     -7.417911      5.406193
  H      -3.544215     -8.288312      3.289345
  H      -1.966357     -7.500640      3.067473
  H      -6.954195     -6.551958      2.682667
  H      -5.857914     -7.231028      3.886759
  H      -5.211180     -5.993911      1.170640
  H      -5.008793     -7.705511      1.639880
  H      -2.242750     -4.346309      0.083976
  H      -3.974247     -4.653593      0.156102
  H      -1.687396     -5.941260      1.725715
  H      -2.745662     -6.752374      0.533010
  C      -2.585678      3.134129     -1.053541
  C      -3.743956      2.492957     -1.815735
  C      -5.041822      2.438131     -1.022683
  O      -4.891454      1.696912      0.212206
  C      -4.967271      0.331289      0.088071
  O      -5.263169     -0.257710     -0.949095
  N      -4.679143     -0.248160      1.280943
  C      -4.551403     -1.677988      1.466626
  C      -3.088921     -2.201849      1.510099
  C      -2.425999     -1.951086      0.137566
  C      -0.903296     -2.075204      0.211159
  C      -0.308246     -0.916649      1.043330
  C      -1.349017     -0.346216      2.019820
  C      -2.251268     -1.446436      2.587820
  C      -9.630851      0.190059     10.551208
  C      -9.538902     -1.172313      9.864876
  C      -8.337538     -1.243312      8.942823
  O      -8.318835     -2.561805      8.341150
  C      -7.302413     -2.779000      7.455675
  O      -6.455030     -1.933087      7.167722
  N      -7.378661     -4.041720      6.965221
  C      -6.449926     -4.588986      5.991977
  C      -6.917690     -4.555284      4.507802
  C      -8.213815     -5.395600      4.391047
  C      -9.024420     -5.054132      3.138280
  C      -9.600547     -3.625965      3.243259
  C      -8.723643     -2.737852      4.145110
  C      -7.244447     -3.112217      4.024492
  C      -2.386244      1.914137     10.378037
  C      -2.766406      1.001838      9.215162
  C      -1.692574     -0.036187      8.948190
  O      -2.145956     -0.860196      7.850744
  C      -1.279836     -1.852250      7.467784
  O      -0.183449     -2.034536      7.992936
  N      -1.830269     -2.573994      6.458580
  C      -1.093158     -3.628549      5.803647
  C      -1.638760     -5.081886      5.895937
  C      -2.251472     -5.343689      7.286946
  C      -1.251168     -5.261969      8.452520
  C       0.110139     -5.920627      8.128106
  C       0.022789     -6.819966      6.895044
  C      -0.386729     -6.007644      5.663009
  H      -2.825830      4.168500     -0.759791
  H      -1.674784      3.161046     -1.668758
  H      -2.353361      2.571712     -0.136318
  H      -3.480890      1.470226     -2.129061
  H      -3.951622      3.059434     -2.739746
  H      -5.846754      1.984330     -1.616181
  H      -5.347582      3.442304     -0.696084
  H      -4.438458      0.368638      2.050799
  H      -5.087882     -2.167576      0.642914
  H      -5.039378     -1.953000      2.410165
  H      -2.864564     -2.595100     -0.636055
  H      -2.680806     -0.926866     -0.172708
  H      -0.465828     -2.091402     -0.798856
  H      -0.642536     -3.038284      0.679892
  H       0.568607     -1.274630      1.603634
  H       0.052402     -0.115426      0.377919
  H      -1.962280      0.412417      1.509810
  H      -0.845641      0.177002      2.847201
  H      -1.617582     -2.194065      3.087464
  H      -2.906224     -1.038366      3.368823
  H      -9.723226      1.002230      9.816096
  H      -8.736498      0.390023     11.158771
  H     -10.504872      0.238564     11.214256
  H     -10.453213     -1.365991      9.281872
  H      -9.462881     -1.973126     10.616917
  H      -7.395140     -1.086901      9.491342
  H      -8.394263     -0.485322      8.146562
  H      -8.137135     -4.617741      7.319360
  H      -6.243889     -5.636939      6.264803
  H      -5.507641     -4.036370      6.079317
  H      -7.993288     -6.469081      4.466986
  H      -8.838516     -5.162106      5.268442
  H      -9.831761     -5.787250      2.989586
  H      -8.375556     -5.125330      2.250348
  H      -9.672017     -3.183397      2.237399
  H     -10.626493     -3.661264      3.642649
  H      -9.043140     -2.831195      5.194350
  H      -8.856912     -1.678274      3.879855
  H      -6.627288     -2.382964      4.558817
  H      -6.948592     -3.053519      2.966162
  H      -3.168871      2.661081     10.568175
  H      -1.453304      2.454833     10.172139
  H      -2.239450      1.339074     11.302157
  H      -3.716079      0.486909      9.428155
  H      -2.926490      1.594766      8.301174
  H      -1.519028     -0.669734      9.836061
  H      -0.730407      0.436773      8.681581
  H      -2.703414     -2.201069      6.053847
  H      -0.100928     -3.619190      6.273351
  H      -0.955097     -3.396187      4.732975
  H      -3.072438     -4.627766      7.440397
  H      -2.709442     -6.344563      7.275282
  H      -1.084981     -4.213561      8.732957
  H      -1.708174     -5.751477      9.326789
  H       0.477643     -6.490604      8.994365
  H       0.860390     -5.136341      7.933997
  H      -0.707578     -7.628037      7.075242
  H       0.988959     -7.313653      6.706532
  H      -0.568164     -6.674635      4.809961
  H       0.462677     -5.376237      5.358879
  N      -4.151369     -2.860933      4.522199
  N      -4.254650     -1.779796      5.143832
  H      -5.072100     -1.757731      5.787391
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.075589027289
  N      -3.191473     -3.655236      1.863319
  C      -3.090781     -4.609492      0.752399
  C      -2.722070     -5.977398      1.293794
  N      -3.591928     -6.332538      2.440567
  C      -4.964035     -6.681252      2.015503
  C      -5.944900     -6.455618      3.149616
  N      -5.761242     -5.111560      3.720470
  Mo     -3.885725     -4.384069      3.615353
  N      -2.607745     -5.377415      4.812578
  C      -2.993301     -6.803633      4.784142
  C      -2.979492     -7.333709      3.355469
  H      -3.991237     -6.959768      5.236053
  H      -2.302627     -7.420617      5.380760
  H      -3.509686     -8.299485      3.279552
  H      -1.937811     -7.494659      3.039545
  H      -6.952418     -6.586126      2.722187
  H      -5.831215     -7.250772      3.917397
  H      -5.232444     -6.015727      1.180024
  H      -5.012960     -7.725364      1.653540
  H      -2.291517     -4.339543      0.038178
  H      -4.029585     -4.654878      0.152900
  H      -1.689855     -5.932188      1.677627
  H      -2.769696     -6.748012      0.500374
  C      -2.586805      3.130789     -1.042894
  C      -3.751990      2.497830     -1.797893
  C      -5.049996      2.461149     -1.004070
  O      -4.904092      1.719646      0.231838
  C      -4.981913      0.353681      0.109527
  O      -5.277820     -0.232295     -0.921491
  N      -4.692220     -0.230269      1.301719
  C      -4.565782     -1.665524      1.478867
  C      -3.102795     -2.202949      1.508402
  C      -2.447975     -1.950258      0.136011
  C      -0.926687     -2.093099      0.200461
  C      -0.318164     -0.951581      1.043414
  C      -1.347787     -0.369060      2.030472
  C      -2.256362     -1.459373      2.588637
  C      -9.629365      0.277597     10.483692
  C      -9.526526     -1.102222      9.832327
  C      -8.336661     -1.180184      8.897273
  O      -8.307530     -2.512415      8.325208
  C      -7.295095     -2.741228      7.441330
  O      -6.461416     -1.897964      7.138548
  N      -7.359318     -4.016162      6.974333
  C      -6.434530     -4.575320      6.004810
  C      -6.903192     -4.562039      4.520511
  C      -8.198868     -5.401918      4.418420
  C      -9.014864     -5.071377      3.170175
  C      -9.587912     -3.641943      3.268889
  C      -8.703493     -2.745370      4.153491
  C      -7.229922     -3.124586      4.019272
  C      -2.469167      1.845840     10.437585
  C      -2.816091      0.955440      9.232854
  C      -1.722094     -0.059210      8.953019
  O      -2.155662     -0.881841      7.868237
  C      -1.280192     -1.869722      7.490389
  O      -0.192243     -2.064032      8.035781
  N      -1.815325     -2.573409      6.466501
  C      -1.075106     -3.622144      5.805078
  C      -1.615313     -5.080274      5.883543
  C      -2.231919     -5.355090      7.272105
  C      -1.236176     -5.274483      8.442685
  C       0.130106     -5.925405      8.118367
  C       0.053579     -6.815909      6.874572
  C      -0.354099     -5.997061      5.645471
  H      -2.810749      4.166522     -0.758623
  H      -1.675600      3.143562     -1.655012
  H      -2.367926      2.575599     -0.124179
  H      -3.502518      1.473473     -2.105471
  H      -3.951120      3.059256     -2.723633
  H      -5.862140      2.016093     -1.596647
  H      -5.343502      3.470267     -0.677060
  H      -4.442275      0.382430      2.070263
  H      -5.114656     -2.150971      0.656084
  H      -5.045946     -1.939923      2.426086
  H      -2.895985     -2.584991     -0.639303
  H      -2.697374     -0.920802     -0.163071
  H      -0.494649     -2.104912     -0.808446
  H      -0.671720     -3.064095      0.654683
  H       0.556397     -1.330651      1.595675
  H       0.048890     -0.152146      0.389427
  H      -1.957102      0.405378      1.532090
  H      -0.836102      0.140519      2.862098
  H      -1.630502     -2.218186      3.085598
  H      -2.906516     -1.042417      3.370774
  H      -9.744483      1.067999      9.723848
  H      -8.729602      0.511278     11.075282
  H     -10.494706      0.328928     11.159268
  H     -10.442807     -1.327045      9.264262
  H      -9.430549     -1.880631     10.606528
  H      -7.393934     -0.996559      9.433425
  H      -8.410593     -0.443258      8.083069
  H      -8.112121     -4.585714      7.332668
  H      -6.229345     -5.618287      6.287514
  H      -5.496265     -4.022280      6.085795
  H      -7.979981     -6.474987      4.500517
  H      -8.816152     -5.159495      5.297661
  H      -9.821935     -5.804965      3.032132
  H      -8.372696     -5.150981      2.279425
  H      -9.667268     -3.210556      2.261172
  H     -10.607341     -3.671893      3.677981
  H      -9.012117     -2.828215      5.205955
  H      -8.837591     -1.687545      3.881619
  H      -6.606081     -2.388109      4.535362
  H      -6.946546     -3.084937      2.957287
  H      -3.270289      2.575136     10.631634
  H      -1.525911      2.411526     10.268905
  H      -2.341135      1.245032     11.360511
  H      -3.764775      0.415686      9.417202
  H      -2.969913      1.568576      8.329510
  H      -1.529964     -0.688534      9.822053
  H      -0.783873      0.424744      8.685035
  H      -2.683050     -2.193118      6.057884
  H      -0.084039     -3.613181      6.276438
  H      -0.935341     -3.381672      4.736491
  H      -3.056692     -4.644370      7.429289
  H      -2.685207     -6.357431      7.250890
  H      -1.076443     -4.227434      8.730651
  H      -1.693859     -5.770293      9.313208
  H       0.493755     -6.500782      8.982559
  H       0.879424     -5.137120      7.935498
  H      -0.674866     -7.629920      7.044625
  H       1.024840     -7.302339      6.685723
  H      -0.527486     -6.657968      4.780193
  H       0.496698     -5.355046      5.352659
  N      -4.142800     -2.869054      4.513072
  N      -4.239139     -1.777309      5.121979
  H      -5.063064     -1.731731      5.758274
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076608915644
  N      -3.183331     -3.660081      1.865893
  C      -3.074636     -4.618752      0.762398
  C      -2.715601     -5.986268      1.307495
  N      -3.591057     -6.333424      2.446868
  C      -4.958363     -6.678621      2.015852
  C      -5.942967     -6.448505      3.143446
  N      -5.759851     -5.106386      3.716658
  Mo     -3.884802     -4.382573      3.616253
  N      -2.617573     -5.377026      4.822843
  C      -3.006934     -6.802231      4.792301
  C      -2.986517     -7.333697      3.364176
  H      -4.007946     -6.953810      5.237641
  H      -2.321988     -7.420989      5.393601
  H      -3.515812     -8.298037      3.284505
  H      -1.944954     -7.495371      3.053593
  H      -6.946779     -6.574351      2.712164
  H      -5.835297     -7.243667      3.908980
  H      -5.220322     -6.013627      1.180660
  H      -5.006239     -7.722791      1.655146
  H      -2.271590     -4.352836      0.058497
  H      -4.003136     -4.663863      0.155970
  H      -1.689470     -5.944791      1.697045
  H      -2.760999     -6.759531      0.517698
  C      -2.591019      3.148966     -1.032891
  C      -3.761232      2.514319     -1.783285
  C      -5.051342      2.463436     -0.975679
  O      -4.890036      1.715136      0.254138
  C      -4.968853      0.350596      0.122416
  O      -5.273766     -0.228813     -0.914293
  N      -4.672070     -0.239921      1.308161
  C      -4.551092     -1.673683      1.481497
  C      -3.091031     -2.210481      1.502590
  C      -2.446622     -1.961331      0.121764
  C      -0.923755     -2.092910      0.173888
  C      -0.312187     -0.940125      0.999350
  C      -1.335310     -0.368435      1.995996
  C      -2.232939     -1.465647      2.571608
  C      -9.618528      0.267709     10.493950
  C      -9.520396     -1.107178      9.833801
  C      -8.328949     -1.184181      8.899464
  O      -8.303928     -2.513222      8.321874
  C      -7.292579     -2.738602      7.434043
  O      -6.458542     -1.890803      7.125365
  N      -7.358296     -4.012216      6.967962
  C      -6.432203     -4.570018      5.998110
  C      -6.904146     -4.559453      4.514591
  C      -8.197127     -5.405500      4.414333
  C      -9.019808     -5.077666      3.166244
  C      -9.599662     -3.650481      3.263453
  C      -8.715115     -2.750048      4.145162
  C      -7.237384     -3.124082      4.011615
  C      -2.458574      1.860126     10.425348
  C      -2.819948      0.961985      9.244277
  C      -1.735451     -0.063272      8.973503
  O      -2.173119     -0.879639      7.866950
  C      -1.297849     -1.864353      7.485185
  O      -0.207114     -2.049154      8.024127
  N      -1.833866     -2.576408      6.463026
  C      -1.088627     -3.625039      5.807581
  C      -1.625114     -5.082325      5.891861
  C      -2.238405     -5.353146      7.281463
  C      -1.240481     -5.272553      8.448728
  C       0.124615     -5.925390      8.123738
  C       0.044960     -6.817485      6.884640
  C      -0.365650     -5.999916      5.655863
  H      -2.821736      4.183607     -0.736425
  H      -1.685995      3.172218     -1.656484
  H      -2.354199      2.586194     -0.119176
  H      -3.506894      1.491480     -2.101332
  H      -3.975589      3.082710     -2.703740
  H      -5.866317      2.016736     -1.562570
  H      -5.348432      3.467730     -0.640486
  H      -4.423650      0.369314      2.080946
  H      -5.102357     -2.153778      0.660434
  H      -5.028728     -1.951153      2.429271
  H      -2.898368     -2.601914     -0.645813
  H      -2.701587     -0.935747     -0.184329
  H      -0.501029     -2.109284     -0.841551
  H      -0.659443     -3.057658      0.637707
  H       0.574811     -1.304270      1.543637
  H       0.038790     -0.138378      0.329932
  H      -1.954653      0.397287      1.499921
  H      -0.817440      0.147114      2.818614
  H      -1.595298     -2.220885      3.058786
  H      -2.874166     -1.056260      3.363915
  H      -9.728236      1.063770      9.741368
  H      -8.718840      0.491345     11.087731
  H     -10.485301      0.319064     11.167655
  H     -10.438148     -1.323250      9.264162
  H      -9.428473     -1.891315     10.602142
  H      -7.383933     -1.007761      9.435894
  H      -8.399837     -0.442650      8.088910
  H      -8.108888     -4.586569      7.334390
  H      -6.222571     -5.613072      6.284012
  H      -5.493120     -4.013154      6.074960
  H      -7.971483     -6.477412      4.497142
  H      -8.815081     -5.167242      5.294562
  H      -9.825742     -5.814555      3.031132
  H      -8.379269     -5.154634      2.272870
  H      -9.684296     -3.219124      2.254245
  H     -10.620151     -3.684993      3.675419
  H      -9.022886     -2.831717      5.198748
  H      -8.853210     -1.693699      3.869463
  H      -6.613977     -2.385741      4.526804
  H      -6.955061     -3.082760      2.948333
  H      -3.249561      2.597624     10.617574
  H      -1.526034      2.413036     10.237699
  H      -2.317606      1.270934     11.344679
  H      -3.766766      0.434855      9.439793
  H      -2.976064      1.568195      8.337730
  H      -1.560985     -0.704431      9.854463
  H      -0.778189      0.421168      8.718089
  H      -2.700609     -2.199813      6.050992
  H      -0.099458     -3.612486      6.280310
  H      -0.947858     -3.387874      4.739784
  H      -3.062578     -4.640449      7.437345
  H      -2.692194     -6.355084      7.265311
  H      -1.079889     -4.225058      8.734121
  H      -1.696803     -5.767286      9.320332
  H       0.490912     -6.500068      8.987742
  H       0.872978     -5.137936      7.937137
  H      -0.682740     -7.629349      7.058563
  H       1.014696     -7.306397      6.695538
  H      -0.541164     -6.662195      4.797476
  H       0.481658     -5.361568      5.358079
  N      -4.140496     -2.864280      4.510201
  N      -4.243959     -1.773691      5.116732
  H      -5.066665     -1.737667      5.753116
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076309044838
  N      -3.173341     -3.646944      1.869542
  C      -3.043928     -4.610833      0.772441
  C      -2.703490     -5.978714      1.326656
  N      -3.601513     -6.319197      2.448884
  C      -4.963102     -6.652255      1.995037
  C      -5.961973     -6.420477      3.109629
  N      -5.777357     -5.084448      3.696289
  Mo     -3.898049     -4.366160      3.613013
  N      -2.645463     -5.367415      4.829869
  C      -3.045122     -6.788734      4.801160
  C      -3.020333     -7.324863      3.373692
  H      -4.051055     -6.930417      5.238199
  H      -2.370453     -7.410687      5.410780
  H      -3.563163     -8.279372      3.291417
  H      -1.980666     -7.503098      3.072093
  H      -6.959920     -6.535556      2.663564
  H      -5.871414     -7.220946      3.870609
  H      -5.207080     -5.981757      1.159931
  H      -5.013340     -7.694352      1.627930
  H      -2.223783     -4.349833      0.088585
  H      -3.956530     -4.653270      0.145131
  H      -1.686040     -5.941228      1.736174
  H      -2.737211     -6.753944      0.537486
  C      -2.559764      3.116866     -1.034235
  C      -3.700905      2.486907     -1.827835
  C      -5.012544      2.431721     -1.064538
  O      -4.887157      1.689862      0.171751
  C      -4.956063      0.323203      0.046025
  O      -5.231449     -0.266471     -0.996207
  N      -4.686199     -0.255678      1.243341
  C      -4.552314     -1.685200      1.432301
  C      -3.087645     -2.199583      1.495234
  C      -2.409043     -1.954450      0.129404
  C      -0.887250     -2.079423      0.222643
  C      -0.301673     -0.913562      1.055455
  C      -1.354176     -0.335134      2.013006
  C      -2.267424     -1.429708      2.576274
  C      -9.551035      0.153193     10.622160
  C      -9.477988     -1.202183      9.918694
  C      -8.277377     -1.279252      8.995771
  O      -8.277965     -2.590597      8.377173
  C      -7.266187     -2.810082      7.486459
  O      -6.402439     -1.975488      7.213329
  N      -7.366931     -4.059641      6.971210
  C      -6.445856     -4.604445      5.989504
  C      -6.920552     -4.554733      4.508564
  C      -8.217355     -5.393333      4.386001
  C      -9.027123     -5.040834      3.136180
  C      -9.603844     -3.614908      3.254435
  C      -8.730016     -2.737877      4.167901
  C      -7.249326     -3.106829      4.046497
  C      -2.470119      1.943991     10.346427
  C      -2.826039      1.023947      9.175498
  C      -1.740191     -0.010651      8.926425
  O      -2.175383     -0.846402      7.836410
  C      -1.301279     -1.837350      7.462624
  O      -0.208828     -2.015406      7.996827
  N      -1.842204     -2.565251      6.452418
  C      -1.101626     -3.621818      5.803357
  C      -1.651603     -5.074709      5.895078
  C      -2.265294     -5.336343      7.284001
  C      -1.265619     -5.258432      8.449976
  C       0.087486     -5.931081      8.131107
  C      -0.006461     -6.824172      6.892423
  C      -0.403210     -6.001034      5.662912
  H      -2.806095      4.150393     -0.733611
  H      -1.638674      3.147451     -1.629832
  H      -2.344439      2.542091     -0.119063
  H      -3.432865      1.464334     -2.144539
  H      -3.889169      3.063547     -2.750220
  H      -5.803296      1.978410     -1.674906
  H      -5.325227      3.436424     -0.745020
  H      -4.456295      0.362457      2.015866
  H      -5.075071     -2.179330      0.603098
  H      -5.049100     -1.962403      2.370072
  H      -2.839750     -2.601693     -0.647762
  H      -2.658834     -0.930895     -0.185969
  H      -0.436027     -2.103796     -0.781392
  H      -0.636255     -3.040195      0.699880
  H       0.566960     -1.264321      1.628278
  H       0.067513     -0.117853      0.389384
  H      -1.956946      0.417205      1.488579
  H      -0.861394      0.196817      2.842197
  H      -1.646876     -2.168260      3.095046
  H      -2.934839     -1.012725      3.337918
  H      -9.630975      0.976173      9.898419
  H      -8.654338      0.331965     11.232800
  H     -10.425367      0.206348     11.284526
  H     -10.395523     -1.375654      9.333540
  H      -9.413016     -2.013576     10.660080
  H      -7.331902     -1.143362      9.545404
  H      -8.323725     -0.510262      8.209915
  H      -8.135130     -4.627851      7.315754
  H      -6.243526     -5.655616      6.253066
  H      -5.499367     -4.056149      6.076705
  H      -7.997280     -6.466816      4.452796
  H      -8.842224     -5.167648      5.265557
  H      -9.833623     -5.772377      2.978893
  H      -8.376281     -5.102319      2.249057
  H      -9.672190     -3.162130      2.253779
  H     -10.631049     -3.654172      3.650382
  H      -9.051293     -2.844818      5.214608
  H      -8.864860     -1.676284      3.916381
  H      -6.637701     -2.385766      4.594499
  H      -6.948442     -3.030383      2.992317
  H      -3.262110      2.689658     10.519151
  H      -1.527157      2.483250     10.155339
  H      -2.342583      1.377736     11.279702
  H      -3.781540      0.507950      9.375074
  H      -2.971811      1.608710      8.255885
  H      -1.572428     -0.629065      9.817763
  H      -0.779334      0.458666      8.664176
  H      -2.715046     -2.195417      6.040049
  H      -0.110913     -3.611781      6.279740
  H      -0.957594     -3.392165      4.731793
  H      -3.081416     -4.618156      7.438401
  H      -2.728470     -6.336165      7.270084
  H      -1.087303     -4.209805      8.724921
  H      -1.728590     -5.739213      9.325550
  H       0.443228     -6.509787      8.997327
  H       0.849593     -5.152953      7.944328
  H      -0.745723     -7.628795      7.064210
  H       0.954079     -7.323773      6.704967
  H      -0.581911     -6.662571      4.800803
  H       0.451624     -5.366289      5.371216
  N      -4.158275     -2.852145      4.514798
  N      -4.267312     -1.770831      5.135855
  H      -5.071079     -1.769798      5.797494
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076612928191
  N      -3.176951     -3.647479      1.866871
  C      -3.057818     -4.606334      0.764309
  C      -2.706930     -5.974855      1.311921
  N      -3.593928     -6.321201      2.442364
  C      -4.958326     -6.660896      1.999252
  C      -5.950548     -6.432002      3.120212
  N      -5.769032     -5.092495      3.700022
  Mo     -3.892149     -4.371156      3.611543
  N      -2.634141     -5.370011      4.824250
  C      -3.027963     -6.793556      4.791294
  C      -3.000720     -7.324881      3.362866
  H      -4.032642     -6.941573      5.229314
  H      -2.349624     -7.414745      5.397467
  H      -3.534730     -8.285784      3.279423
  H      -1.958581     -7.492205      3.058547
  H      -6.951428     -6.554130      2.681059
  H      -5.849975     -7.229880      3.883728
  H      -5.211910     -5.992766      1.164178
  H      -5.006487     -7.703756      1.634804
  H      -2.246022     -4.341169      0.069662
  H      -3.979653     -4.649316      0.147525
  H      -1.684617     -5.935736      1.711573
  H      -2.745891     -6.747386      0.520931
  C      -2.574695      3.118967     -1.063187
  C      -3.732352      2.483507     -1.829180
  C      -5.033337      2.437780     -1.041136
  O      -4.890665      1.700593      0.196490
  C      -4.966369      0.335041      0.074196
  O      -5.255020     -0.253807     -0.963370
  N      -4.684829     -0.244511      1.268819
  C      -4.555040     -1.675022      1.454884
  C      -3.091093     -2.198256      1.500673
  C      -2.426129     -1.947077      0.129263
  C      -0.903302     -2.068985      0.206364
  C      -0.312947     -0.909001      1.038456
  C      -1.356529     -0.340702      2.015017
  C      -2.256621     -1.442391      2.580296
  C      -9.573849      0.199448     10.566321
  C      -9.490840     -1.164639      9.880126
  C      -8.293436     -1.242809      8.955405
  O      -8.284866     -2.561694      8.352429
  C      -7.272900     -2.783910      7.464511
  O      -6.421622     -1.943469      7.179488
  N      -7.359952     -4.043193      6.966706
  C      -6.437070     -4.591761      5.989428
  C      -6.912394     -4.557832      4.507708
  C      -8.206643     -5.402356      4.396046
  C      -9.023334     -5.063109      3.146232
  C      -9.602550     -3.636444      3.253300
  C      -8.725698     -2.746885      4.154121
  C      -7.245507     -3.114603      4.028434
  C      -2.430379      1.898443     10.394397
  C      -2.802154      0.997360      9.218398
  C      -1.729312     -0.041463      8.955784
  O      -2.173104     -0.860081      7.856191
  C      -1.304224     -1.852465      7.480609
  O      -0.215803     -2.041215      8.021189
  N      -1.843254     -2.567485      6.461514
  C      -1.101388     -3.621913      5.811985
  C      -1.646139     -5.076407      5.898071
  C      -2.267347     -5.340572      7.285295
  C      -1.274291     -5.259520      8.457247
  C       0.086018     -5.924404      8.142231
  C       0.006036     -6.818159      6.902770
  C      -0.390257     -5.999777      5.671336
  H      -2.811387      4.153133     -0.771035
  H      -1.661704      3.141334     -1.674869
  H      -2.349397      2.556787     -0.145112
  H      -3.473901      1.460132     -2.139921
  H      -3.932350      3.048732     -2.754589
  H      -5.838549      1.986187     -1.636156
  H      -5.335154      3.443818     -0.718937
  H      -4.445693      0.372091      2.039356
  H      -5.090093     -2.165631      0.629748
  H      -5.043762     -1.950296      2.398167
  H      -2.861668     -2.592094     -0.644880
  H      -2.682498     -0.923467     -0.181966
  H      -0.463931     -2.085279     -0.802465
  H      -0.641107     -3.031072      0.676290
  H       0.566205     -1.264041      1.598515
  H       0.043959     -0.107371      0.372570
  H      -1.971289      0.417884      1.504698
  H      -0.855678      0.182378      2.843892
  H      -1.622673     -2.190132      3.081010
  H      -2.914216     -1.035064      3.360178
  H      -9.665104      1.012017      9.830905
  H      -8.676746      0.396464     11.171495
  H     -10.444944      0.252083     11.231928
  H     -10.407223     -1.354708      9.299044
  H      -9.416967     -1.965622     10.632267
  H      -7.349266     -1.091942      9.501786
  H      -8.347310     -0.484203      8.159970
  H      -8.120863     -4.614304      7.318516
  H      -6.230668     -5.639902      6.261341
  H      -5.494064     -4.039054      6.072402
  H      -7.982703     -6.475265      4.470943
  H      -8.828417     -5.171529      5.276109
  H      -9.829182     -5.798619      2.999963
  H      -8.377462     -5.131794      2.256119
  H      -9.676812     -3.193389      2.247781
  H     -10.627585     -3.674520      3.654267
  H      -9.040799     -2.844106      5.204433
  H      -8.863916     -1.687181      3.891779
  H      -6.630050     -2.384013      4.563262
  H      -6.952349     -3.051909      2.969784
  H      -3.211227      2.647610     10.579985
  H      -1.490544      2.437528     10.204074
  H      -2.298286      1.313118     11.318512
  H      -3.755184      0.481921      9.416353
  H      -2.950257      1.600035      8.306941
  H      -1.561858     -0.677996      9.840239
  H      -0.768841      0.430076      8.698153
  H      -2.711362     -2.192056      6.048329
  H      -0.113357     -3.612401      6.290231
  H      -0.954550     -3.388788      4.742866
  H      -3.089215     -4.625214      7.435938
  H      -2.725550     -6.340912      7.268682
  H      -1.105205     -4.211608      8.736151
  H      -1.738730     -5.743755      9.329893
  H       0.441779     -6.499709      9.009240
  H       0.842531     -5.143919      7.959319
  H      -0.728067     -7.624630      7.072251
  H       0.972427     -7.313281      6.719610
  H      -0.562225     -6.661788      4.810588
  H       0.462736     -5.365585      5.381164
  N      -4.151424     -2.857003      4.510951
  N      -4.260723     -1.772566      5.126879
  H      -5.069162     -1.760170      5.782286
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076375473670
  N      -3.186973     -3.669962      1.856209
  C      -3.080924     -4.632337      0.755275
  C      -2.720227     -5.997896      1.305213
  N      -3.593217     -6.341711      2.448670
  C      -4.961972     -6.688671      2.021182
  C      -5.944776     -6.454957      3.150092
  N      -5.758414     -5.111507      3.720397
  Mo     -3.883845     -4.386122      3.611327
  N      -2.615575     -5.376078      4.820478
  C      -3.003214     -6.801768      4.796197
  C      -2.986630     -7.338466      3.369579
  H      -4.002783     -6.952475      5.244953
  H      -2.315869     -7.417469      5.397921
  H      -3.516708     -8.303056      3.295187
  H      -1.945909     -7.501953      3.057591
  H      -6.949843     -6.581092      2.720882
  H      -5.837024     -7.248703      3.917766
  H      -5.225183     -6.025928      1.183988
  H      -5.011463     -7.734180      1.663443
  H      -2.279219     -4.368229      0.048667
  H      -4.011079     -4.679610      0.151104
  H      -1.692526     -5.953523      1.691991
  H      -2.767291     -6.774498      0.518408
  C      -2.578475      3.167920     -0.985867
  C      -3.746904      2.541796     -1.750345
  C      -5.041686      2.483554     -0.949874
  O      -4.885326      1.723468      0.275344
  C      -4.958680      0.359228      0.132514
  O      -5.254383     -0.212139     -0.908485
  N      -4.669442     -0.241543      1.314515
  C      -4.551048     -1.678407      1.475639
  C      -3.091481     -2.221117      1.490150
  C      -2.452462     -1.979452      0.106609
  C      -0.929615     -2.122508      0.152553
  C      -0.305816     -0.973296      0.976592
  C      -1.320169     -0.388681      1.976036
  C      -2.225126     -1.475993      2.554862
  C      -9.587683      0.277945     10.507642
  C      -9.493666     -1.096192      9.850810
  C      -8.312775     -1.170087      8.899287
  O      -8.290298     -2.498902      8.325615
  C      -7.285640     -2.725953      7.430647
  O      -6.453722     -1.879543      7.113620
  N      -7.352101     -4.002317      6.971231
  C      -6.428809     -4.565417      6.001628
  C      -6.900781     -4.560160      4.518642
  C      -8.193496     -5.404413      4.421899
  C      -9.016060     -5.078538      3.175826
  C      -9.593587     -3.650574      3.271593
  C      -8.707627     -2.748916      4.148577
  C      -7.232558     -3.126388      4.011311
  C      -2.546166      1.852974     10.416852
  C      -2.879133      0.948195      9.230204
  C      -1.774245     -0.061414      8.966051
  O      -2.191693     -0.881186      7.849721
  C      -1.304997     -1.857861      7.469046
  O      -0.214527     -2.035289      8.011672
  N      -1.832792     -2.571719      6.444550
  C      -1.084953     -3.621501      5.792917
  C      -1.620319     -5.078199      5.884756
  C      -2.231902     -5.342681      7.276567
  C      -1.231054     -5.260608      8.441004
  C       0.134427     -5.919772      8.117970
  C       0.051751     -6.814458      6.883657
  C      -0.360661     -5.998922      5.651593
  H      -2.811685      4.201105     -0.678366
  H      -1.670907      3.198447     -1.606004
  H      -2.343280      2.594255     -0.077111
  H      -3.490063      1.520144     -2.077639
  H      -3.957849      3.121465     -2.666327
  H      -5.853153      2.040995     -1.546115
  H      -5.343758      3.486541     -0.608411
  H      -4.423469      0.361101      2.092694
  H      -5.105598     -2.150696      0.651214
  H      -5.026467     -1.961111      2.421997
  H      -2.912510     -2.618030     -0.658853
  H      -2.702041     -0.951989     -0.197994
  H      -0.510331     -2.144376     -0.863535
  H      -0.671848     -3.089160      0.615591
  H       0.578887     -1.344621      1.518074
  H       0.050776     -0.177179      0.307582
  H      -1.935418      0.381359      1.481655
  H      -0.795000      0.124707      2.796812
  H      -1.592206     -2.233157      3.044630
  H      -2.862210     -1.056932      3.346075
  H      -9.710480      1.071036      9.752337
  H      -8.679426      0.506882     11.088259
  H     -10.446822      0.326700     11.194667
  H     -10.418988     -1.317837      9.294686
  H      -9.388540     -1.877089     10.621799
  H      -7.361433     -0.988657      9.423273
  H      -8.395978     -0.431251      8.086067
  H      -8.101166     -4.574942      7.342575
  H      -6.220638     -5.606587      6.290335
  H      -5.490893     -4.010632      6.075942
  H      -7.969168     -6.476029      4.505441
  H      -8.809352     -5.163341      5.302480
  H      -9.821782     -5.814427      3.042933
  H      -8.377049     -5.158578      2.281978
  H      -9.679149     -3.222778      2.262736
  H     -10.611849     -3.682118      3.685786
  H      -9.013369     -2.826370      5.202285
  H      -8.844160     -1.693217      3.871126
  H      -6.606971     -2.386762      4.521211
  H      -6.953360     -3.091052      2.946785
  H      -3.354409      2.576229     10.606131
  H      -1.620214      2.420006     10.236821
  H      -2.403241      1.270543     11.334813
  H      -3.822494      0.409525      9.416371
  H      -3.034828      1.548316      8.323769
  H      -1.602925     -0.699922      9.848725
  H      -0.815732      0.434919      8.721582
  H      -2.698269     -2.198492      6.033581
  H      -0.095653     -3.607168      6.264640
  H      -0.945695     -3.388501      4.724488
  H      -3.054745     -4.625979      7.430404
  H      -2.687764     -6.343340      7.266833
  H      -1.069070     -4.211595      8.719798
  H      -1.687777     -5.750538      9.316894
  H       0.499889     -6.494937      8.984308
  H       0.885902     -5.135390      7.927250
  H      -0.678868     -7.623488      7.063120
  H       1.021590     -7.308212      6.695849
  H      -0.539307     -6.662510      4.798544
  H       0.486468     -5.363800      5.349215
  N      -4.139066     -2.862467      4.498535
  N      -4.238993     -1.766571      5.095933
  H      -5.058612     -1.725847      5.737274
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076607303865
  N      -3.180119     -3.661493      1.856954
  C      -3.071082     -4.622805      0.756103
  C      -2.713599     -5.989537      1.303608
  N      -3.587939     -6.332112      2.444700
  C      -4.955565     -6.677420      2.015681
  C      -5.939555     -6.444813      3.143252
  N      -5.754444     -5.103330      3.716684
  Mo     -3.880438     -4.379363      3.609768
  N      -2.617366     -5.372562      4.822243
  C      -3.005423     -6.798211      4.790939
  C      -2.983098     -7.330404      3.363148
  H      -4.007262     -6.949633      5.234360
  H      -2.321331     -7.416685      5.393470
  H      -3.510418     -8.295401      3.283806
  H      -1.941504     -7.490429      3.053194
  H      -6.943338     -6.568396      2.712557
  H      -5.833353     -7.239770      3.908294
  H      -5.217700     -6.013870      1.179879
  H      -5.003647     -7.722091      1.656621
  H      -2.268022     -4.358842      0.052939
  H      -3.998286     -4.668722      0.149513
  H      -1.687283     -5.948831      1.691350
  H      -2.761561     -6.764976      0.516076
  C      -2.582342      3.146316     -1.039334
  C      -3.754446      2.514351     -1.788090
  C      -5.042860      2.463764     -0.978417
  O      -4.880427      1.713844      0.249982
  C      -4.963982      0.349417      0.116393
  O      -5.274101     -0.228614     -0.921065
  N      -4.665199     -0.242213      1.301027
  C      -4.546539     -1.675571      1.473225
  C      -3.087510     -2.212759      1.490428
  C      -2.447963     -1.965127      0.107233
  C      -0.925376     -2.093681      0.154763
  C      -0.312886     -0.936645      0.973447
  C      -1.332244     -0.367540      1.973472
  C      -2.224828     -1.467146      2.554453
  C      -9.571010      0.284720     10.511301
  C      -9.479217     -1.089920      9.849343
  C      -8.291536     -1.170520      8.910573
  O      -8.272890     -2.499706      8.332253
  C      -7.265772     -2.728960      7.440363
  O      -6.427901     -1.885238      7.130769
  N      -7.339620     -4.001363      6.972175
  C      -6.418330     -4.563254      5.999986
  C      -6.896398     -4.556242      4.518302
  C      -8.188602     -5.404789      4.425994
  C      -9.018339     -5.082149      3.181189
  C      -9.598448     -3.654907      3.276063
  C      -8.711131     -2.750282      4.151431
  C      -7.233638     -3.122720      4.013099
  C      -2.541069      1.842097     10.440714
  C      -2.881514      0.946594      9.250932
  C      -1.786196     -0.071177      8.989521
  O      -2.205786     -0.884764      7.875626
  C      -1.322516     -1.865742      7.500796
  O      -0.237732     -2.049640      8.050406
  N      -1.845884     -2.575968      6.470759
  C      -1.092917     -3.620032      5.817009
  C      -1.627389     -5.079345      5.892717
  C      -2.242495     -5.360551      7.278754
  C      -1.247270     -5.288293      8.448917
  C       0.116496     -5.938711      8.122843
  C       0.038499     -6.820844      6.876169
  C      -0.367760     -5.992086      5.653626
  H      -2.811247      4.180402     -0.740988
  H      -1.678734      3.169694     -1.664540
  H      -2.344272      2.581541     -0.127454
  H      -3.502588      1.491805     -2.107256
  H      -3.969336      3.084355     -2.707215
  H      -5.858862      2.018413     -1.563863
  H      -5.338095      3.467929     -0.642285
  H      -4.416273      0.366044      2.074079
  H      -5.099175     -2.154105      0.653116
  H      -5.022514     -1.953424      2.421371
  H      -2.900943     -2.607770     -0.657410
  H      -2.705318     -0.940632     -0.200369
  H      -0.505727     -2.113404     -0.861709
  H      -0.658961     -3.056231      0.622252
  H       0.577814     -1.296375      1.513537
  H       0.031604     -0.134411      0.300180
  H      -1.954934      0.396059      1.479315
  H      -0.811945      0.149601      2.792967
  H      -1.582961     -2.221673      3.037255
  H      -2.862179     -1.060070      3.350733
  H      -9.682455      1.081746      9.761098
  H      -8.668397      0.504748     11.100682
  H     -10.434431      0.338230     11.188562
  H     -10.399832     -1.302061      9.283370
  H      -9.386396     -1.875322     10.615731
  H      -7.343494     -0.997204      9.442956
  H      -8.364087     -0.428287      8.101012
  H      -8.090112     -4.573855      7.343430
  H      -6.208778     -5.606015      6.287755
  H      -5.477939     -4.007830      6.071621
  H      -7.960589     -6.476067      4.510000
  H      -8.803077     -5.165921      5.308795
  H      -9.824873     -5.820318      3.054317
  H      -8.383387     -5.162759      2.283806
  H      -9.687533     -3.226794      2.265524
  H     -10.617386     -3.689049      3.692441
  H      -9.014737     -2.828409      5.206833
  H      -8.851147     -1.694923      3.872115
  H      -6.609097     -2.381807      4.523599
  H      -6.955161     -3.083597      2.948430
  H      -3.339591      2.574956     10.624523
  H      -1.606655      2.399047     10.268688
  H      -2.411086      1.251746     11.360423
  H      -3.829647      0.414686      9.432873
  H      -3.029336      1.553564      8.344152
  H      -1.618746     -0.713382      9.869189
  H      -0.828147      0.417556      8.747213
  H      -2.707594     -2.197204      6.047537
  H      -0.106207     -3.606351      6.296704
  H      -0.945417     -3.378288      4.750325
  H      -3.065719     -4.649670      7.438152
  H      -2.696834     -6.363466      7.254113
  H      -1.084721     -4.242203      8.742415
  H      -1.706607     -5.789677      9.315411
  H       0.479743     -6.520716      8.982816
  H       0.866310     -5.148823      7.945019
  H      -0.689620     -7.636095      7.040735
  H       1.007281     -7.307416      6.685573
  H      -0.539064     -6.647230      4.787518
  H       0.479731     -5.347632      5.365862
  N      -4.134665     -2.857649      4.498724
  N      -4.243751     -1.763182      5.097577
  H      -5.061567     -1.732383      5.741582
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076350363473
  N      -3.184585     -3.655070      1.851661
  C      -3.068131     -4.618116      0.751838
  C      -2.714363     -5.984017      1.304234
  N      -3.598245     -6.327434      2.438469
  C      -4.963220     -6.671371      1.999118
  C      -5.953465     -6.439032      3.121027
  N      -5.773342     -5.095435      3.693978
  Mo     -3.896618     -4.372552      3.601725
  N      -2.638449     -5.366693      4.817831
  C      -3.027826     -6.791503      4.789047
  C      -3.000801     -7.326692      3.362085
  H      -4.031557     -6.942250      5.228690
  H      -2.346770     -7.409383      5.395911
  H      -3.531974     -8.289985      3.281908
  H      -1.958119     -7.491481      3.057838
  H      -6.955302     -6.566202      2.683482
  H      -5.849603     -7.233566      3.889002
  H      -5.219310     -6.007574      1.160546
  H      -5.011466     -7.716417      1.639951
  H      -2.258013     -4.354366      0.053034
  H      -3.992541     -4.664931      0.137343
  H      -1.690769     -5.941538      1.701531
  H      -2.754491     -6.759779      0.516203
  C      -2.552162      3.126568     -1.015130
  C      -3.704082      2.507455     -1.804170
  C      -5.010816      2.458106     -1.030620
  O      -4.880598      1.707852      0.199792
  C      -4.953552      0.342480      0.064008
  O      -5.231080     -0.237047     -0.981676
  N      -4.683316     -0.248003      1.254700
  C      -4.557190     -1.680354      1.432181
  C      -3.094415     -2.207065      1.480205
  C      -2.428077     -1.964146      0.106607
  C      -0.904163     -2.093049      0.182966
  C      -0.307825     -0.930857      1.012245
  C      -1.348060     -0.352923      1.987462
  C      -2.256422     -1.447124      2.556405
  C      -9.536549      0.179676     10.588592
  C      -9.458556     -1.184310      9.902302
  C      -8.267840     -1.261612      8.968391
  O      -8.264620     -2.579408      8.365156
  C      -7.259470     -2.798630      7.467985
  O      -6.408649     -1.956991      7.176718
  N      -7.352786     -4.054499      6.967496
  C      -6.433930     -4.600185      5.984930
  C      -6.915212     -4.563789      4.505769
  C      -8.208794     -5.409108      4.395241
  C      -9.026935     -5.067797      3.146869
  C      -9.608320     -3.642396      3.256865
  C      -8.732956     -2.755707      4.159119
  C      -7.251561     -3.120281      4.031681
  C      -2.441661      1.902400     10.401131
  C      -2.816714      1.011373      9.216093
  C      -1.751356     -0.029280      8.945647
  O      -2.195195     -0.844856      7.844955
  C      -1.326708     -1.836659      7.469993
  O      -0.239269     -2.023543      8.014538
  N      -1.862289     -2.553491      6.448308
  C      -1.115551     -3.609804      5.806976
  C      -1.656768     -5.064264      5.898503
  C      -2.286713     -5.318226      7.285469
  C      -1.300368     -5.225566      8.463306
  C       0.065455     -5.890794      8.160452
  C      -0.002233     -6.792957      6.925685
  C      -0.393536     -5.986460      5.686342
  H      -2.790366      4.160513     -0.707302
  H      -1.634952      3.153921     -1.617782
  H      -2.333746      2.547162     -0.103875
  H      -3.445065      1.484108     -2.128184
  H      -3.895210      3.088700     -2.722618
  H      -5.810803      2.014627     -1.638612
  H      -5.313723      3.463549     -0.701291
  H      -4.449814      0.362833      2.033233
  H      -5.090142     -2.165224      0.602220
  H      -5.049524     -1.959796      2.371889
  H      -2.868807     -2.610741     -0.666401
  H      -2.679355     -0.940367     -0.206952
  H      -0.464640     -2.116067     -0.827172
  H      -0.646659     -3.054354      0.655264
  H       0.568935     -1.284634      1.572076
  H       0.052268     -0.134854      0.343880
  H      -1.957111      0.403802      1.474274
  H      -0.843395      0.173652      2.814036
  H      -1.629651     -2.192575      3.061254
  H      -2.912478     -1.032295      3.331299
  H      -9.631901      0.992401      9.853432
  H      -8.635442      0.376625     11.188520
  H     -10.403515      0.232225     11.259543
  H     -10.379744     -1.374965      9.327565
  H      -9.379331     -1.985438     10.654682
  H      -7.318827     -1.110974      9.507531
  H      -8.327581     -0.502367      8.173362
  H      -8.113425     -4.625234      7.322281
  H      -6.224659     -5.648193      6.254871
  H      -5.490198     -4.046146      6.063667
  H      -7.983072     -6.481501      4.467896
  H      -8.830181     -5.181162      5.276078
  H      -9.831321     -5.803348      2.998609
  H      -8.380675     -5.133246      2.257560
  H      -9.683083     -3.196732      2.253354
  H     -10.633396     -3.682281      3.657344
  H      -9.046681     -2.858231      5.208110
  H      -8.874285     -1.696130      3.901409
  H      -6.638205     -2.392144      4.568817
  H      -6.958390     -3.052587      2.974741
  H      -3.215766      2.653479     10.593072
  H      -1.502086      2.442717     10.216567
  H      -2.312683      1.304489     11.320201
  H      -3.768436      0.493580      9.408097
  H      -2.961459      1.625548      8.309683
  H      -1.582871     -0.671256      9.824877
  H      -0.795628      0.444157      8.689401
  H      -2.728853     -2.179747      6.030448
  H      -0.129726     -3.596903      6.290455
  H      -0.964226     -3.382037      4.737492
  H      -3.113594     -4.603582      7.426179
  H      -2.741556     -6.318267      7.274138
  H      -1.136694     -4.176294      8.734803
  H      -1.768601     -5.701875      9.337944
  H       0.417073     -6.458476      9.033656
  H       0.821237     -5.112452      7.977504
  H      -0.734455     -7.597454      7.096912
  H       0.968495     -7.287217      6.751423
  H      -0.556806     -6.653691      4.828392
  H       0.460318     -5.354978      5.397953
  N      -4.156355     -2.856328      4.496287
  N      -4.262789     -1.773541      5.112460
  H      -5.065451     -1.764400      5.772714
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076603321531
  N      -3.176535     -3.647231      1.863495
  C      -3.056997     -4.607222      0.761402
  C      -2.707096     -5.975334      1.310508
  N      -3.595355     -6.320450      2.440596
  C      -4.960091     -6.658213      1.996952
  C      -5.952254     -6.429070      3.118197
  N      -5.768908     -5.090351      3.699036
  Mo     -3.891238     -4.369626      3.609314
  N      -2.633622     -5.369310      4.821457
  C      -3.028576     -6.792167      4.790108
  C      -3.003843     -7.324456      3.361820
  H      -4.032524     -6.938987      5.230082
  H      -2.349551     -7.413192      5.395573
  H      -3.540507     -8.283763      3.279651
  H      -1.962444     -7.494889      3.056962
  H      -6.953718     -6.550367      2.679725
  H      -5.851774     -7.227573      3.881220
  H      -5.212645     -5.989427      1.162100
  H      -5.009768     -7.700812      1.631770
  H      -2.244035     -4.343301      0.066923
  H      -3.978993     -4.649914      0.144107
  H      -1.684695     -5.936110      1.710806
  H      -2.745458     -6.748450      0.519812
  C      -2.568572      3.121271     -1.056858
  C      -3.718672      2.485747     -1.833109
  C      -5.027078      2.436830     -1.055879
  O      -4.894048      1.700043      0.184103
  C      -4.963098      0.334662      0.061397
  O      -5.240969     -0.253987     -0.977830
  N      -4.689589     -0.245182      1.258574
  C      -4.557197     -1.676399      1.443056
  C      -3.091610     -2.198215      1.495239
  C      -2.421083     -1.949900      0.126346
  C      -0.897953     -2.074786      0.209956
  C      -0.309301     -0.915161      1.045286
  C      -1.357314     -0.340320      2.015141
  C      -2.263392     -1.437424      2.577372
  C      -9.560187      0.198333     10.576306
  C      -9.477600     -1.166509      9.891188
  C      -8.282448     -1.244655      8.963951
  O      -8.274152     -2.563508      8.360750
  C      -7.264332     -2.784915      7.470385
  O      -6.413322     -1.944265      7.185232
  N      -7.352177     -4.044371      6.971077
  C      -6.431418     -4.591588      5.990986
  C      -6.910478     -4.556718      4.510446
  C      -8.204789     -5.401309      4.401423
  C      -9.025901     -5.059778      3.155611
  C      -9.605554     -3.633986      3.268264
  C      -8.725233     -2.746279      4.167512
  C      -7.245455     -3.113018      4.034369
  C      -2.466078      1.893983     10.388908
  C      -2.826895      0.988006      9.214239
  C      -1.743960     -0.044566      8.957456
  O      -2.178545     -0.863909      7.852979
  C      -1.304843     -1.852523      7.476505
  O      -0.217166     -2.039166      8.018169
  N      -1.840120     -2.565914      6.455089
  C      -1.099229     -3.620697      5.805171
  C      -1.645335     -5.074935      5.894124
  C      -2.266760     -5.335683      7.281521
  C      -1.273250     -5.255862      8.452928
  C       0.085837     -5.924293      8.139423
  C       0.003677     -6.818971      6.901828
  C      -0.390855     -6.000396      5.669127
  H      -2.809851      4.152883     -0.764536
  H      -1.650504      3.147532     -1.662120
  H      -2.349596      2.557810     -0.138135
  H      -3.455671      1.464481     -2.143038
  H      -3.911034      3.052176     -2.759690
  H      -5.825983      1.983728     -1.658089
  H      -5.334833      3.441868     -0.736942
  H      -4.454442      0.370580      2.030435
  H      -5.088544     -2.167341      0.614802
  H      -5.049019     -1.953300      2.384277
  H      -2.854680     -2.595381     -0.649494
  H      -2.674995     -0.926052     -0.186241
  H      -0.454015     -2.092294     -0.796896
  H      -0.639877     -3.037613      0.680340
  H       0.565884     -1.272156      1.610951
  H       0.054097     -0.116305      0.380944
  H      -1.967447      0.418420      1.499329
  H      -0.859772      0.184862      2.845887
  H      -1.635935     -2.182770      3.087617
  H      -2.926760     -1.024089      3.348771
  H      -9.653412      1.010275      9.840072
  H      -8.662062      0.396494     11.179811
  H     -10.430099      0.250980     11.243484
  H     -10.394830     -1.358027      9.312257
  H      -9.401268     -1.966514     10.644094
  H      -7.337693     -1.093420      9.508305
  H      -8.338283     -0.486305      8.168861
  H      -8.112823     -4.615539      7.322232
  H      -6.223912     -5.639750      6.261312
  H      -5.488847     -4.038374      6.072484
  H      -7.980252     -6.474076      4.473003
  H      -8.823290     -5.172783      5.284541
  H      -9.831552     -5.795189      3.009778
  H      -8.382700     -5.125377      2.263364
  H      -9.683773     -3.189214      2.263838
  H     -10.629073     -3.673166      3.673446
  H      -9.036373     -2.845925      5.218996
  H      -8.864897     -1.686041      3.908803
  H      -6.628185     -2.383090      4.568057
  H      -6.956516     -3.049039      2.974437
  H      -3.254867      2.638145     10.570709
  H      -1.528362      2.436529     10.198771
  H      -2.331964      1.314639     11.314163
  H      -3.779106      0.469130      9.409663
  H      -2.975540      1.585776      8.301533
  H      -1.579337     -0.679372      9.844211
  H      -0.781038      0.431537      8.705789
  H      -2.708120     -2.191918      6.044157
  H      -0.110496     -3.611107      6.281386
  H      -0.955033     -3.388413      4.735843
  H      -3.085950     -4.617212      7.431055
  H      -2.728115     -6.334523      7.267134
  H      -1.102557     -4.207786      8.730315
  H      -1.738348     -5.738618      9.326231
  H       0.439569     -6.500475      9.007342
  H       0.844693     -5.145782      7.955447
  H      -0.733396     -7.623264      7.072647
  H       0.968861     -7.316983      6.719771
  H      -0.564365     -6.662590      4.809340
  H       0.463269     -5.367064      5.379206
  N      -4.151081     -2.854382      4.507603
  N      -4.255146     -1.769334      5.123354
  H      -5.062543     -1.752011      5.780808
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076234606627
  N      -3.185832     -3.673540      1.855556
  C      -3.076276     -4.636009      0.757079
  C      -2.716787     -6.001891      1.306657
  N      -3.587947     -6.343455      2.450343
  C      -4.954389     -6.696722      2.023580
  C      -5.939634     -6.460928      3.148902
  N      -5.759348     -5.115010      3.715084
  Mo     -3.887096     -4.388339      3.608568
  N      -2.623538     -5.373669      4.827379
  C      -3.008983     -6.800569      4.799028
  C      -2.978700     -7.336214      3.372453
  H      -4.013640     -6.952450      5.236749
  H      -2.327324     -7.416539      5.407402
  H      -3.498624     -8.305911      3.292902
  H      -1.934746     -7.488944      3.066270
  H      -6.941977     -6.589209      2.716861
  H      -5.832778     -7.251578      3.918355
  H      -5.218743     -6.038782      1.183890
  H      -4.998047     -7.743831      1.670588
  H      -2.275071     -4.371004      0.053805
  H      -4.002619     -4.684945      0.151267
  H      -1.690504     -5.959665      1.692115
  H      -2.766139     -6.779020      0.521323
  C      -2.558581      3.147323     -0.989786
  C      -3.744443      2.533739     -1.738163
  C      -5.025685      2.490343     -0.921077
  O      -4.860515      1.723880      0.295297
  C      -4.955438      0.360251      0.147958
  O      -5.275705     -0.205640     -0.892275
  N      -4.652915     -0.245435      1.322684
  C      -4.542644     -1.681022      1.483191
  C      -3.088506     -2.225651      1.489363
  C      -2.459001     -1.976323      0.102649
  C      -0.938951     -2.093566      0.141740
  C      -0.327337     -0.930360      0.946381
  C      -1.338081     -0.378663      1.960146
  C      -2.213725     -1.490538      2.546489
  C      -9.532584      0.264819     10.544142
  C      -9.463320     -1.098233      9.865615
  C      -8.280455     -1.179502      8.914627
  O      -8.278722     -2.499749      8.324466
  C      -7.272312     -2.734591      7.432973
  O      -6.426067     -1.900180      7.128756
  N      -7.358439     -4.002686      6.958841
  C      -6.435623     -4.574100      5.994444
  C      -6.903387     -4.565219      4.510783
  C      -8.195325     -5.410144      4.409291
  C      -9.010494     -5.090324      3.154933
  C      -9.587315     -3.660484      3.237431
  C      -8.711868     -2.755894      4.122432
  C      -7.233707     -3.130574      4.004887
  C      -2.545005      1.877423     10.402701
  C      -2.883158      0.975402      9.211862
  C      -1.788645     -0.041310      8.947871
  O      -2.210641     -0.863796      7.840981
  C      -1.327819     -1.848255      7.473916
  O      -0.237244     -2.024925      8.020279
  N      -1.856825     -2.569197      6.454879
  C      -1.104333     -3.618511      5.810408
  C      -1.635829     -5.076526      5.897143
  C      -2.251806     -5.350152      7.283043
  C      -1.258353     -5.272617      8.453138
  C       0.107727     -5.923847      8.132743
  C       0.030308     -6.813673      6.894553
  C      -0.375874     -5.990452      5.666467
  H      -2.772578      4.186729     -0.681695
  H      -1.659909      3.162892     -1.617402
  H      -2.320894      2.572312     -0.084779
  H      -3.506428      1.506825     -2.068896
  H      -3.961944      3.115501     -2.649296
  H      -5.851772      2.060331     -1.505912
  H      -5.306446      3.496669     -0.570581
  H      -4.401359      0.354911      2.101258
  H      -5.100749     -2.148560      0.662335
  H      -5.015228     -1.963946      2.431189
  H      -2.911071     -2.621386     -0.655096
  H      -2.723157     -0.954488     -0.208379
  H      -0.526343     -2.114619     -0.875899
  H      -0.664089     -3.051587      0.616252
  H       0.577049     -1.279533      1.474730
  H      -0.002834     -0.121645      0.263510
  H      -1.972911      0.385303      1.477515
  H      -0.812991      0.132088      2.775784
  H      -1.555275     -2.249509      3.008622
  H      -2.838937     -1.099349      3.360240
  H      -9.645630      1.071866      9.802548
  H      -8.616999      0.468378     11.123339
  H     -10.389584      0.316582     11.236010
  H     -10.393077     -1.291398      9.306195
  H      -9.373995     -1.893962     10.622655
  H      -7.326056     -1.021801      9.441359
  H      -8.349748     -0.428908      8.111171
  H      -8.114966     -4.567992      7.326045
  H      -6.235488     -5.617678      6.284472
  H      -5.492964     -4.026311      6.071904
  H      -7.970658     -6.481841      4.499824
  H      -8.818639     -5.165652      5.283877
  H      -9.817449     -5.826480      3.023415
  H      -8.366642     -5.178084      2.264575
  H      -9.660335     -3.234864      2.225950
  H     -10.611267     -3.689806      3.638583
  H      -9.029172     -2.830633      5.173166
  H      -8.846683     -1.701255      3.838371
  H      -6.616196     -2.390028      4.524406
  H      -6.940575     -3.089370      2.944232
  H      -3.344288      2.609737     10.585286
  H      -1.609488      2.437755     10.232466
  H      -2.418498      1.289320     11.325557
  H      -3.828269      0.440273      9.398074
  H      -3.033703      1.578475      8.303767
  H      -1.615481     -0.678397      9.827760
  H      -0.835591      0.448668      8.698023
  H      -2.721320     -2.194525      6.031449
  H      -0.118187     -3.601358      6.286825
  H      -0.959563     -3.385001      4.743546
  H      -3.077371     -4.639778      7.436875
  H      -2.703413     -6.354419      7.264165
  H      -1.097116     -4.224657      8.740758
  H      -1.719173     -5.770929      9.321336
  H       0.474445     -6.498939      8.997754
  H       0.856072     -5.133424      7.946953
  H      -0.697146     -7.629020      7.064737
  H       0.999988     -7.301941      6.708679
  H      -0.545217     -6.649185      4.805060
  H       0.472034     -5.348459      5.375744
  N      -4.142994     -2.863621      4.493437
  N      -4.260111     -1.766783      5.088447
  H      -5.073098     -1.748961      5.738555
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076619112268
  N      -3.186179     -3.664555      1.849000
  C      -3.077777     -4.627367      0.749300
  C      -2.717473     -5.992789      1.298943
  N      -3.589221     -6.334729      2.442901
  C      -4.957324     -6.683691      2.016591
  C      -5.940208     -6.450097      3.144977
  N      -5.756466     -5.106392      3.714621
  Mo     -3.883241     -4.380034      3.604548
  N      -2.619027     -5.369366      4.819224
  C      -3.003689     -6.796095      4.790008
  C      -2.980713     -7.330214      3.362942
  H      -4.005121     -6.949368      5.233817
  H      -2.318041     -7.412414      5.393144
  H      -3.505316     -8.297280      3.285526
  H      -1.938591     -7.487527      3.052724
  H      -6.944543     -6.576655      2.715321
  H      -5.831836     -7.243282      3.912248
  H      -5.221773     -6.022662      1.178941
  H      -5.004493     -7.729490      1.660435
  H      -2.275837     -4.363216      0.044408
  H      -4.006058     -4.675487      0.143863
  H      -1.690007     -5.949898      1.684559
  H      -2.766271     -6.769736      0.512933
  C      -2.572776      3.152643     -1.021377
  C      -3.744886      2.527878     -1.777326
  C      -5.034819      2.475101     -0.970290
  O      -4.875493      1.719944      0.255638
  C      -4.958493      0.355918      0.116293
  O      -5.264733     -0.218212     -0.924605
  N      -4.663769     -0.240322      1.299045
  C      -4.548752     -1.674519      1.466497
  C      -3.090544     -2.216020      1.482073
  C      -2.451831     -1.972049      0.097696
  C      -0.928704     -2.110499      0.143207
  C      -0.308917     -0.956465      0.963656
  C      -1.323212     -0.378660      1.965260
  C      -2.222278     -1.472241      2.545334
  C      -9.548059      0.282191     10.521391
  C      -9.461434     -1.092978      9.859308
  C      -8.276617     -1.176030      8.917340
  O      -8.262454     -2.505739      8.339302
  C      -7.258710     -2.735516      7.443567
  O      -6.418843     -1.892799      7.132475
  N      -7.337846     -4.006044      6.972760
  C      -6.418169     -4.568084      5.999040
  C      -6.897888     -4.560186      4.518022
  C      -8.189940     -5.408738      4.425922
  C      -9.017714     -5.087576      3.179584
  C      -9.597908     -3.659950      3.271596
  C      -8.713809     -2.755198      4.148936
  C      -7.235732     -3.126371      4.014206
  C      -2.555337      1.845926     10.442831
  C      -2.894754      0.953245      9.250465
  C      -1.801827     -0.065781      8.989211
  O      -2.218937     -0.877319      7.872226
  C      -1.335354     -1.857993      7.498936
  O      -0.252132     -2.041271      8.051495
  N      -1.854909     -2.568513      6.466598
  C      -1.098414     -3.612413      5.816310
  C      -1.631024     -5.072490      5.891891
  C      -2.249244     -5.353042      7.277762
  C      -1.256456     -5.277779      8.450779
  C       0.109697     -5.926939      8.128055
  C       0.037088     -6.809903      6.880599
  C      -0.367957     -5.983664      5.656642
  H      -2.801660      4.185920     -0.715366
  H      -1.668365      3.178871     -1.645869
  H      -2.335215      2.580316     -0.112562
  H      -3.493577      1.505984     -2.102641
  H      -3.957770      3.104591     -2.693635
  H      -5.849853      2.033042     -1.559621
  H      -5.330416      3.478346     -0.630843
  H      -4.416791      0.365005      2.075324
  H      -5.102377     -2.149231      0.644322
  H      -5.025809     -1.953867      2.413315
  H      -2.910026     -2.612494     -0.668019
  H      -2.704740     -0.945588     -0.207268
  H      -0.509460     -2.133870     -0.873469
  H      -0.667633     -3.074761      0.608699
  H       0.578577     -1.321179      1.501323
  H       0.039700     -0.158187      0.293217
  H      -1.941214      0.388168      1.472946
  H      -0.798296      0.136436      2.785125
  H      -1.583969     -2.229509      3.026539
  H      -2.856239     -1.060201      3.342818
  H      -9.657962      1.079492      9.771389
  H      -8.644522      0.499596     11.109797
  H     -10.409913      0.338440     11.199688
  H     -10.384020     -1.303240      9.295234
  H      -9.368643     -1.878816     10.625976
  H      -7.326573     -1.004025      9.447700
  H      -8.349973     -0.433396      8.107005
  H      -8.089250     -4.577641      7.345102
  H      -6.208136     -5.610740      6.286598
  H      -5.477325     -4.012949      6.069198
  H      -7.961850     -6.479883      4.511431
  H      -8.805627     -5.168882      5.307601
  H      -9.823758     -5.825764      3.052174
  H      -8.381096     -5.169458      2.283723
  H      -9.683680     -3.232454      2.260924
  H     -10.617904     -3.693287      3.684534
  H      -9.019571     -2.834090      5.203274
  H      -8.854370     -1.699948      3.869689
  H      -6.613969     -2.385898      4.527297
  H      -6.954017     -3.085061      2.950995
  H      -3.351679      2.579495     10.627710
  H      -1.622037      2.403237     10.273459
  H      -2.426715      1.252209     11.360190
  H      -3.842757      0.421095      9.428843
  H      -3.039698      1.563625      8.344949
  H      -1.637349     -0.710864      9.867913
  H      -0.843525      0.423657      8.750916
  H      -2.715083     -2.189962      6.039524
  H      -0.112991     -3.597174      6.300364
  H      -0.946783     -3.371606      4.749308
  H      -3.074919     -4.643455      7.434950
  H      -2.701881     -6.356453      7.252940
  H      -1.095999     -4.231430      8.743506
  H      -1.717433     -5.778024      9.317327
  H       0.471303     -6.507753      8.989369
  H       0.859195     -5.136901      7.952497
  H      -0.689602     -7.625760      7.044045
  H       1.007945     -7.294937      6.692222
  H      -0.535360     -6.639579      4.790734
  H       0.478980     -5.339189      5.370425
  N      -4.138540     -2.856787      4.490230
  N      -4.249856     -1.761306      5.085930
  H      -5.063691     -1.733778      5.734864
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076490118442
  N      -3.172159     -3.646522      1.860268
  C      -3.050881     -4.608154      0.759363
  C      -2.705084     -5.976113      1.310068
  N      -3.597297     -6.318555      2.436807
  C      -4.961089     -6.652302      1.989779
  C      -5.955148     -6.421814      3.108915
  N      -5.770594     -5.084555      3.691770
  Mo     -3.891807     -4.366727      3.605177
  N      -2.638917     -5.369375      4.819064
  C      -3.036263     -6.791207      4.787271
  C      -3.010927     -7.323584      3.358991
  H      -4.040590     -6.936575      5.226552
  H      -2.358690     -7.413153      5.393139
  H      -3.550271     -8.280627      3.275578
  H      -1.969890     -7.497414      3.056280
  H      -6.955829     -6.540882      2.668833
  H      -5.857284     -7.220920      3.871027
  H      -5.210061     -5.982704      1.155125
  H      -5.012491     -7.694478      1.623670
  H      -2.235323     -4.346396      0.066642
  H      -3.971590     -4.649988      0.139737
  H      -1.684187     -5.938476      1.713558
  H      -2.741954     -6.749629      0.519555
  C      -2.552371      3.108122     -1.047617
  C      -3.693342      2.475699     -1.839325
  C      -5.011187      2.429358     -1.080001
  O      -4.894903      1.691748      0.160230
  C      -4.959873      0.326144      0.036304
  O      -5.225977     -0.262113     -1.005401
  N      -4.697331     -0.254124      1.236164
  C      -4.558680     -1.684824      1.422148
  C      -3.091030     -2.198716      1.486129
  C      -2.412313     -1.951982      0.119758
  C      -0.889156     -2.060884      0.213735
  C      -0.315741     -0.890287      1.042749
  C      -1.376352     -0.324059      2.002814
  C      -2.276588     -1.427327      2.568712
  C      -9.534972      0.174479     10.605538
  C      -9.456474     -1.186892      9.913797
  C      -8.264247     -1.262318      8.982605
  O      -8.260390     -2.576446      8.371404
  C      -7.253351     -2.794131      7.477065
  O      -6.401661     -1.953496      7.195202
  N      -7.344457     -4.050842      6.970926
  C      -6.426195     -4.594017      5.986604
  C      -6.910114     -4.554419      4.507891
  C      -8.203981     -5.399815      4.399391
  C      -9.030281     -5.053231      3.158495
  C      -9.610474     -3.628885      3.279906
  C      -8.727189     -2.745165      4.180356
  C      -7.247423     -3.109084      4.038983
  C      -2.474046      1.891200     10.386970
  C      -2.833787      0.986901      9.209708
  C      -1.749011     -0.043543      8.951254
  O      -2.182657     -0.863002      7.848834
  C      -1.308722     -1.851051      7.471193
  O      -0.220771     -2.037859      8.013496
  N      -1.844726     -2.563736      6.448989
  C      -1.106106     -3.621173      5.800801
  C      -1.654265     -5.073681      5.895643
  C      -2.281898     -5.323141      7.282468
  C      -1.292603     -5.237644      8.456265
  C       0.067836     -5.911377      8.152161
  C      -0.010502     -6.814303      6.921880
  C      -0.399241     -6.003480      5.681856
  H      -2.795096      4.140041     -0.756920
  H      -1.627080      3.133320     -1.640434
  H      -2.346493      2.543029     -0.127999
  H      -3.428584      1.453913     -2.147467
  H      -3.872420      3.043919     -2.766513
  H      -5.803475      1.977976     -1.692673
  H      -5.320792      3.435721     -0.764160
  H      -4.467813      0.361900      2.010273
  H      -5.081717     -2.178809      0.590760
  H      -5.055559     -1.963756      2.360910
  H      -2.835611     -2.605682     -0.653604
  H      -2.671556     -0.933158     -0.203359
  H      -0.439685     -2.078694     -0.792047
  H      -0.625418     -3.018159      0.693604
  H       0.562394     -1.232750      1.617395
  H       0.042685     -0.089581      0.369924
  H      -1.989975      0.424508      1.476198
  H      -0.889288      0.210702      2.832064
  H      -1.648893     -2.162874      3.090022
  H      -2.949592     -1.017523      3.330126
  H      -9.631991      0.990081      9.873454
  H      -8.632741      0.369575     11.205171
  H     -10.401879      0.223891     11.277560
  H     -10.375952     -1.374192      9.337247
  H      -9.378893     -1.990256     10.662238
  H      -7.317669     -1.117013      9.523995
  H      -8.320546     -0.499674      8.193446
  H      -8.105271     -4.622637      7.319933
  H      -6.217324     -5.643035      6.252528
  H      -5.483676     -4.039917      6.067419
  H      -7.978169     -6.472406      4.464992
  H      -8.819293     -5.176543      5.285866
  H      -9.836041     -5.788414      3.012091
  H      -8.390247     -5.113756      2.263804
  H      -9.691854     -3.179605      2.277739
  H     -10.633018     -3.670593      3.687930
  H      -9.033390     -2.851325      5.232666
  H      -8.869155     -1.684027      3.928779
  H      -6.628569     -2.380833      4.573751
  H      -6.962822     -3.040395      2.977935
  H      -3.263508      2.635228     10.567958
  H      -1.534294      2.433802     10.198606
  H      -2.341790      1.310069     11.313183
  H      -3.785827      0.465676      9.403516
  H      -2.982908      1.586541      8.297802
  H      -1.581532     -0.677536      9.836513
  H      -0.788782      0.433840      8.698488
  H      -2.713258     -2.191840      6.041905
  H      -0.117283     -3.612344      6.275341
  H      -0.963981     -3.392356      4.731191
  H      -3.101058     -4.601242      7.423929
  H      -2.744366     -6.319978      7.274128
  H      -1.123385     -4.188549      8.726637
  H      -1.760777     -5.713294      9.331334
  H       0.418030     -6.481890      9.025341
  H       0.827863     -5.136944      7.964285
  H      -0.749764     -7.613992      7.096805
  H       0.955424     -7.316488      6.747369
  H      -0.570478     -6.669680      4.826016
  H       0.457649     -5.374961      5.391796
  N      -4.152618     -2.852044      4.503941
  N      -4.251154     -1.769637      5.124308
  H      -5.053718     -1.754456      5.786920
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076648734297
  N      -3.182160     -3.655930      1.856306
  C      -3.066532     -4.617795      0.755779
  C      -2.712074     -5.984388      1.306355
  N      -3.593672     -6.327842      2.442362
  C      -4.959354     -6.672287      2.005490
  C      -5.948479     -6.440637      3.128849
  N      -5.766671     -5.098241      3.702839
  Mo     -3.890954     -4.374565      3.606138
  N      -2.631014     -5.368004      4.821396
  C      -3.021351     -6.792608      4.791993
  C      -2.994846     -7.326965      3.364696
  H      -4.025154     -6.941938      5.231756
  H      -2.340534     -7.410971      5.398414
  H      -3.525182     -8.290469      3.284477
  H      -1.952417     -7.490774      3.059246
  H      -6.950869     -6.566160      2.693355
  H      -5.844191     -7.235708      3.895361
  H      -5.216943     -6.008207      1.168046
  H      -5.006845     -7.716983      1.645681
  H      -2.257725     -4.353734      0.056904
  H      -3.991117     -4.663691      0.142902
  H      -1.687614     -5.943072      1.700801
  H      -2.754462     -6.759649      0.518070
  C      -2.559145      3.128870     -1.031368
  C      -3.718109      2.504046     -1.805005
  C      -5.020537      2.456010     -1.019458
  O      -4.881717      1.708737      0.213169
  C      -4.957904      0.343965      0.081012
  O      -5.245632     -0.236749     -0.960413
  N      -4.679152     -0.244843      1.271655
  C      -4.554572     -1.677613      1.447806
  C      -3.092452     -2.207432      1.487711
  C      -2.432985     -1.960904      0.113424
  C      -0.910288     -2.087269      0.184339
  C      -0.312828     -0.927093      1.011535
  C      -1.349204     -0.354899      1.993958
  C      -2.249635     -1.453534      2.562675
  C      -9.537230      0.217085     10.574632
  C      -9.461250     -1.147097      9.890554
  C      -8.271583     -1.226823      8.954342
  O      -8.267793     -2.546058      8.354458
  C      -7.260744     -2.771886      7.461908
  O      -6.409941     -1.933641      7.170601
  N      -7.351277     -4.032787      6.968167
  C      -6.431083     -4.587367      5.991659
  C      -6.908521     -4.560293      4.510707
  C      -8.201855     -5.405696      4.405116
  C      -9.022156     -5.071456      3.156952
  C      -9.601603     -3.644509      3.260013
  C      -8.723298     -2.751602      4.155183
  C      -7.243494     -3.119227      4.026522
  C      -2.500762      1.885488     10.400039
  C      -2.854393      0.984276      9.218055
  C      -1.769289     -0.043759      8.958466
  O      -2.197754     -0.860649      7.849685
  C      -1.320870     -1.847757      7.477281
  O      -0.234196     -2.032341      8.023606
  N      -1.850801     -2.562189      6.454004
  C      -1.104078     -3.614716      5.807351
  C      -1.644317     -5.070794      5.894456
  C      -2.265598     -5.336316      7.280819
  C      -1.273774     -5.256962      8.453639
  C       0.088112     -5.918839      8.139268
  C       0.010174     -6.811078      6.899831
  C      -0.386388     -5.990779      5.668791
  H      -2.792937      4.161871     -0.730374
  H      -1.645495      3.153702     -1.641381
  H      -2.336474      2.557674     -0.118148
  H      -3.462318      1.481797     -2.124135
  H      -3.915155      3.078631     -2.725872
  H      -5.825956      2.011293     -1.619615
  H      -5.320930      3.461038     -0.690459
  H      -4.440258      0.365521      2.046897
  H      -5.093235     -2.160877      0.620507
  H      -5.042216     -1.956479      2.390058
  H      -2.873381     -2.606008     -0.657797
  H      -2.688103     -0.937107     -0.198344
  H      -0.474938     -2.107588     -0.825704
  H      -0.649533     -3.049142      0.655540
  H       0.569464     -1.283184      1.566251
  H       0.041238     -0.127332      0.342527
  H      -1.964299      0.406117      1.487467
  H      -0.842440      0.166198      2.820741
  H      -1.615335     -2.203178      3.059782
  H      -2.901661     -1.043948      3.345634
  H      -9.636388      1.028193      9.837668
  H      -8.633000      0.415302     11.169836
  H     -10.402089      0.270179     11.250189
  H     -10.383430     -1.337791      9.318687
  H      -9.380682     -1.946469     10.644115
  H      -7.322625     -1.074729      9.491926
  H      -8.332235     -0.470144      8.157191
  H      -8.111143     -4.601558      7.324396
  H      -6.225318     -5.634208      6.267919
  H      -5.488080     -4.035601      6.070626
  H      -7.976537     -6.478027      4.482614
  H      -8.821490     -5.172606      5.285995
  H      -9.827875     -5.807473      3.016118
  H      -8.379140     -5.143726      2.265159
  H      -9.678024     -3.205428      2.253312
  H     -10.625550     -3.680941      3.663566
  H      -9.035982     -2.844819      5.206412
  H      -8.862759     -1.692981      3.889490
  H      -6.627225     -2.386149      4.556653
  H      -6.953024     -3.060755      2.966756
  H      -3.290999      2.626538     10.583124
  H      -1.564104      2.433505     10.218321
  H      -2.370159      1.299801     11.322731
  H      -3.804363      0.460034      9.407651
  H      -3.001768      1.587298      8.308216
  H      -1.604533     -0.682919      9.841723
  H      -0.808991      0.437605      8.711426
  H      -2.716227     -2.187297      6.035888
  H      -0.117073     -3.601740      6.286030
  H      -0.957515     -3.382054      4.738958
  H      -3.087344     -4.621060      7.431188
  H      -2.723551     -6.336926      7.263775
  H      -1.106879     -4.209212      8.735556
  H      -1.738435     -5.745246      9.324303
  H       0.444428     -6.495098      9.006177
  H       0.843661     -5.136220      7.957306
  H      -0.723410     -7.619455      7.068338
  H       0.977408     -7.304727      6.717385
  H      -0.555841     -6.651290      4.806472
  H       0.465940     -5.353128      5.381589
  N      -4.149989     -2.855808      4.498839
  N      -4.258001     -1.767256      5.107749
  H      -5.064478     -1.750169      5.765893
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076615838170
  N      -3.181240     -3.665102      1.846780
  C      -3.070200     -4.628880      0.748875
  C      -2.713908     -5.994338      1.299790
  N      -3.588843     -6.333484      2.440619
  C      -4.956118     -6.677683      2.011835
  C      -5.940495     -6.443012      3.138266
  N      -5.754569     -5.102206      3.711602
  Mo     -3.880958     -4.378041      3.601665
  N      -2.621413     -5.370160      4.818730
  C      -3.007409     -6.796330      4.788354
  C      -2.985041     -7.330061      3.360979
  H      -4.008755     -6.948690      5.232467
  H      -2.322223     -7.413556      5.390883
  H      -3.512313     -8.294752      3.282834
  H      -1.943716     -7.490770      3.051586
  H      -6.943739     -6.565258      2.707105
  H      -5.835868     -7.237706      3.902922
  H      -5.217276     -6.015196      1.175445
  H      -5.005132     -7.722501      1.654015
  H      -2.266280     -4.366529      0.047510
  H      -3.995540     -4.675786      0.141059
  H      -1.688333     -5.953047      1.688031
  H      -2.761346     -6.771787      0.514558
  C      -2.569295      3.154217     -1.017733
  C      -3.737372      2.526265     -1.778642
  C      -5.031873      2.470274     -0.977958
  O      -4.877292      1.714922      0.248472
  C      -4.957254      0.350861      0.107990
  O      -5.259314     -0.223002     -0.933948
  N      -4.665917     -0.245660      1.291869
  C      -4.547743     -1.679448      1.459152
  C      -3.088267     -2.217258      1.476858
  C      -2.449350     -1.973748      0.092124
  C      -0.925797     -2.106150      0.138432
  C      -0.310481     -0.948862      0.955924
  C      -1.327968     -0.374242      1.955647
  C      -2.223644     -1.469805      2.539134
  C      -9.529480      0.288166     10.525900
  C      -9.442296     -1.090079      9.868562
  C      -8.260691     -1.174553      8.923205
  O      -8.247218     -2.505274      8.346780
  C      -7.247243     -2.733734      7.446431
  O      -6.408932     -1.890262      7.132936
  N      -7.327154     -4.003983      6.974937
  C      -6.409673     -4.564380      5.997971
  C      -6.894334     -4.557153      4.518356
  C      -8.185869     -5.407245      4.430289
  C      -9.020100     -5.085133      3.188431
  C      -9.601132     -3.658409      3.284871
  C      -8.713154     -2.754083      4.158885
  C      -7.235261     -3.123825      4.015623
  C      -2.588664      1.832629     10.447639
  C      -2.918126      0.941225      9.250170
  C      -1.818060     -0.071158      8.989575
  O      -2.228251     -0.883770      7.872642
  C      -1.340732     -1.861174      7.499150
  O      -0.258163     -2.042510      8.053495
  N      -1.856985     -2.571049      6.464323
  C      -1.099524     -3.615237      5.815503
  C      -1.633632     -5.074561      5.892454
  C      -2.253298     -5.351521      7.278805
  C      -1.260767     -5.274737      8.451604
  C       0.106356     -5.926314      8.131383
  C       0.035112     -6.811423      6.886524
  C      -0.370405     -5.988158      5.660377
  H      -2.801747      4.186709     -0.712649
  H      -1.661799      3.183369     -1.638485
  H      -2.334478      2.582769     -0.108254
  H      -3.482505      1.504960     -2.102434
  H      -3.946661      3.102356     -2.695772
  H      -5.843312      2.026281     -1.571359
  H      -5.331633      3.472899     -0.639913
  H      -4.421124      0.359334      2.069070
  H      -5.099131     -2.155040      0.636410
  H      -5.025401     -1.960225      2.405799
  H      -2.905276     -2.616726     -0.671826
  H      -2.705396     -0.949082     -0.216225
  H      -0.506767     -2.128755     -0.878671
  H      -0.660862     -3.068597      0.606456
  H       0.579337     -1.308992      1.495502
  H       0.035033     -0.149593      0.281919
  H      -1.949041      0.388985      1.460252
  H      -0.805610      0.144189      2.773963
  H      -1.583847     -2.223972      3.024273
  H      -2.860494     -1.058520      3.334165
  H      -9.643181      1.082388      9.773195
  H      -8.624873      0.509837     11.111103
  H     -10.389108      0.345672     11.206426
  H     -10.365984     -1.304558      9.307878
  H      -9.345600     -1.872841     10.637892
  H      -7.309438     -1.000859      9.450294
  H      -8.337035     -0.433523      8.112158
  H      -8.076915     -4.576815      7.349719
  H      -6.196818     -5.606699      6.284691
  H      -5.469544     -4.007428      6.065106
  H      -7.955744     -6.477980      4.512616
  H      -8.797994     -5.170353      5.315291
  H      -9.826319     -5.823816      3.063991
  H      -8.387601     -5.165235      2.289243
  H      -9.691858     -3.230114      2.274905
  H     -10.619445     -3.692935      3.702580
  H      -9.012978     -2.835187      5.214840
  H      -8.856185     -1.698747      3.882394
  H      -6.610765     -2.382959      4.525415
  H      -6.959198     -3.082743      2.950585
  H      -3.390652      2.561299     10.631278
  H      -1.655994      2.395149     10.283784
  H      -2.461406      1.237741     11.364543
  H      -3.864960      0.403452      9.422858
  H      -3.062482      1.552759      8.345843
  H      -1.651235     -0.714612      9.866775
  H      -0.862859      0.422553      8.753227
  H      -2.716477     -2.193105      6.036658
  H      -0.114546     -3.600994      6.301000
  H      -0.946766     -3.375048      4.748340
  H      -3.078981     -4.639944      7.433736
  H      -2.706575     -6.354057      7.256879
  H      -1.101242     -4.227932      8.741152
  H      -1.722113     -5.772381      9.319564
  H       0.466602     -6.506608      8.994237
  H       0.856634     -5.138026      7.954930
  H      -0.691511     -7.625883      7.052727
  H       1.006781     -7.297900      6.699908
  H      -0.538857     -6.645583      4.798547
  H       0.475982     -5.346796      5.371221
  N      -4.136703     -2.853911      4.485576
  N      -4.246124     -1.756953      5.079132
  H      -5.058125     -1.729109      5.730693
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076647558105
  N      -3.184384     -3.664812      1.841124
  C      -3.077935     -4.628833      0.741491
  C      -2.717929     -5.993689      1.292402
  N      -3.589450     -6.333704      2.437546
  C      -4.958225     -6.682615      2.012349
  C      -5.940702     -6.447318      3.141118
  N      -5.756806     -5.102526      3.708607
  Mo     -3.882971     -4.377549      3.597737
  N      -2.621272     -5.366862      4.815091
  C      -3.005501     -6.793703      4.785296
  C      -2.980995     -7.328134      3.358547
  H      -4.007244     -6.947489      5.228205
  H      -2.320168     -7.409854      5.388833
  H      -3.504741     -8.295618      3.281139
  H      -1.938444     -7.484677      3.049461
  H      -6.945442     -6.575082      2.712105
  H      -5.831507     -7.239168      3.909906
  H      -5.222917     -6.022944      1.173567
  H      -5.006176     -7.729021      1.657658
  H      -2.275893     -4.365914      0.034462
  H      -4.008051     -4.677242      0.137016
  H      -1.689723     -5.951021      1.677296
  H      -2.767742     -6.771387      0.506834
  C      -2.557868      3.142926     -1.024274
  C      -3.725532      2.522280     -1.788078
  C      -5.020077      2.473262     -0.990154
  O      -4.870746      1.717735      0.236284
  C      -4.953317      0.353613      0.096540
  O      -5.252710     -0.219867     -0.945649
  N      -4.665579     -0.243258      1.281055
  C      -4.548374     -1.677556      1.449480
  C      -3.089454     -2.216770      1.471690
  C      -2.445773     -1.973763      0.089143
  C      -0.922867     -2.103693      0.140673
  C      -0.312114     -0.942956      0.956977
  C      -1.332849     -0.371086      1.954734
  C      -2.227598     -1.469009      2.535748
  C      -9.494212      0.271497     10.557576
  C      -9.417866     -1.100027      9.887692
  C      -8.238147     -1.183887      8.939228
  O      -8.234639     -2.509360      8.353000
  C      -7.235758     -2.740091      7.452089
  O      -6.391365     -1.901853      7.143876
  N      -7.325310     -4.006836      6.973354
  C      -6.410462     -4.569693      5.996028
  C      -6.895529     -4.558727      4.517053
  C      -8.187329     -5.407910      4.427207
  C      -9.017996     -5.085845      3.183224
  C      -9.597770     -3.658537      3.278088
  C      -8.713344     -2.755299      4.156623
  C      -7.235293     -3.123832      4.018672
  C      -2.606602      1.841623     10.441360
  C      -2.934475      0.948977      9.246301
  C      -1.836215     -0.068183      8.995012
  O      -2.241870     -0.878112      7.872593
  C      -1.353408     -1.856367      7.503341
  O      -0.273903     -2.038821      8.063806
  N      -1.864895     -2.565473      6.465374
  C      -1.105490     -3.609342      5.818655
  C      -1.638426     -5.069030      5.893061
  C      -2.262850     -5.345917      7.276749
  C      -1.275027     -5.269469      8.453107
  C       0.090776     -5.924599      8.138541
  C       0.022243     -6.808035      6.891514
  C      -0.374069     -5.980979      5.665206
  H      -2.786228      4.175722     -0.718475
  H      -1.650099      3.167925     -1.642595
  H      -2.327933      2.568856     -0.115107
  H      -3.475207      1.500391     -2.112669
  H      -3.930328      3.100184     -2.704873
  H      -5.832431      2.033986     -1.584915
  H      -5.314485      3.477488     -0.652219
  H      -4.421217      0.361936      2.058628
  H      -5.097985     -2.153808      0.625431
  H      -5.028732     -1.957188      2.395029
  H      -2.897796     -2.618734     -0.675381
  H      -2.701653     -0.949862     -0.221235
  H      -0.500521     -2.127731     -0.875056
  H      -0.658142     -3.064725      0.611415
  H       0.578503     -1.298778      1.497873
  H       0.031203     -0.143095      0.281674
  H      -1.953773      0.390965      1.458124
  H      -0.813367      0.148410      2.774130
  H      -1.587930     -2.222601      3.020401
  H      -2.865896     -1.059764      3.329762
  H      -9.605938      1.073249      9.812642
  H      -8.585230      0.482017     11.140777
  H     -10.351673      0.327420     11.242084
  H     -10.344613     -1.302432      9.327732
  H      -9.325087     -1.890231     10.649166
  H      -7.284418     -1.020880      9.464887
  H      -8.311222     -0.436242      8.134805
  H      -8.078954     -4.575243      7.344290
  H      -6.201665     -5.613142      6.281207
  H      -5.468162     -4.016119      6.063963
  H      -7.958666     -6.479000      4.510593
  H      -8.800931     -5.169855      5.310827
  H      -9.824093     -5.824031      3.056598
  H      -8.383259     -5.166498      2.286277
  H      -9.683462     -3.229463      2.268314
  H     -10.617544     -3.692398      3.690880
  H      -9.016826     -2.837940      5.211163
  H      -8.855656     -1.699583      3.881229
  H      -6.614207     -2.384062      4.533642
  H      -6.954685     -3.078592      2.955630
  H      -3.406200      2.574924     10.617977
  H      -1.670764      2.397602     10.279797
  H      -2.486312      1.249194     11.360937
  H      -3.884345      0.416610      9.416097
  H      -3.071949      1.558277      8.339075
  H      -1.679647     -0.713204      9.875317
  H      -0.875228      0.421974      8.766505
  H      -2.723176     -2.188712      6.035911
  H      -0.122433     -3.593878      6.306797
  H      -0.950174     -3.369353      4.752450
  H      -3.088655     -4.635026      7.429346
  H      -2.716031     -6.348164      7.252332
  H      -1.113268     -4.223001      8.742019
  H      -1.740657     -5.764308      9.319461
  H       0.445549     -6.505944      9.002339
  H       0.843966     -5.138324      7.966231
  H      -0.707132     -7.621167      7.051901
  H       0.993039     -7.295850      6.708561
  H      -0.536401     -6.635467      4.796838
  H       0.475921     -5.337309      5.385759
  N      -4.138447     -2.853660      4.481754
  N      -4.250803     -1.757635      5.076617
  H      -5.057095     -1.735354      5.734242
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076601323285
  N      -3.183965     -3.656926      1.855856
  C      -3.066041     -4.620326      0.757235
  C      -2.712105     -5.986010      1.310305
  N      -3.594707     -6.328010      2.445025
  C      -4.959259     -6.672031      2.007032
  C      -5.948826     -6.440855      3.129545
  N      -5.767036     -5.099065      3.704457
  Mo     -3.891996     -4.373505      3.606888
  N      -2.633062     -5.365651      4.823781
  C      -3.022896     -6.790108      4.795806
  C      -2.997451     -7.326282      3.368870
  H      -4.026067     -6.938852      5.237101
  H      -2.340832     -7.407290      5.402111
  H      -3.529328     -8.288856      3.289644
  H      -1.955423     -7.492458      3.063857
  H      -6.951311     -6.566553      2.694441
  H      -5.843987     -7.236476      3.895477
  H      -5.216127     -6.007777      1.169680
  H      -5.006603     -7.716722      1.647116
  H      -2.256242     -4.357275      0.059828
  H      -3.989441     -4.666917      0.143321
  H      -1.688381     -5.943684      1.705682
  H      -2.752933     -6.762571      0.523315
  C      -2.549070      3.134635     -1.013863
  C      -3.704390      2.510870     -1.795321
  C      -5.012075      2.460601     -1.017027
  O      -4.879892      1.711400      0.215338
  C      -4.954105      0.347071      0.079668
  O      -5.238322     -0.231090     -0.964674
  N      -4.679886     -0.244584      1.270334
  C      -4.556213     -1.678387      1.442880
  C      -3.093678     -2.209055      1.484329
  C      -2.433186     -1.966357      0.109752
  C      -0.910021     -2.095696      0.182102
  C      -0.310219     -0.934825      1.007882
  C      -1.347039     -0.357291      1.987908
  C      -2.251771     -1.451516      2.558297
  C      -9.542554      0.220687     10.568580
  C      -9.464341     -1.144786      9.887280
  C      -8.274417     -1.224471      8.951569
  O      -8.268656     -2.544639      8.353613
  C      -7.261286     -2.770559      7.462063
  O      -6.411778     -1.930553      7.169927
  N      -7.349815     -4.032881      6.969341
  C      -6.429253     -4.587033      5.992973
  C      -6.909161     -4.562945      4.512614
  C      -8.200338     -5.412540      4.410261
  C      -9.026890     -5.079485      3.165294
  C      -9.611308     -3.654668      3.271413
  C      -8.730286     -2.759424      4.162582
  C      -7.249439     -3.122915      4.027417
  C      -2.501359      1.876842     10.405079
  C      -2.856793      0.980890      9.218659
  C      -1.771072     -0.042526      8.949355
  O      -2.200673     -0.856718      7.840138
  C      -1.323475     -1.843233      7.467380
  O      -0.236583     -2.029398      8.013745
  N      -1.853430     -2.556183      6.445530
  C      -1.107564     -3.609883      5.800371
  C      -1.644901     -5.066470      5.892391
  C      -2.261709     -5.331087      7.279822
  C      -1.266660     -5.252941      8.449819
  C       0.093354     -5.916305      8.133633
  C       0.011424     -6.807170      6.894566
  C      -0.387072     -5.984954      5.664386
  H      -2.784972      4.166631     -0.711304
  H      -1.631786      3.161804     -1.619431
  H      -2.330574      2.561711     -0.101199
  H      -3.446126      1.489583     -2.115812
  H      -3.896588      3.087708     -2.715826
  H      -5.814396      2.016234     -1.622622
  H      -5.315508      3.464983     -0.688054
  H      -4.442788      0.363467      2.047786
  H      -5.094225     -2.159743      0.613649
  H      -5.045331     -1.959170      2.383669
  H      -2.874831     -2.611941     -0.661007
  H      -2.685850     -0.942628     -0.203967
  H      -0.473442     -2.119119     -0.827729
  H      -0.652959     -3.057353      0.655825
  H       0.571221     -1.291343      1.564949
  H       0.047105     -0.137897      0.336592
  H      -1.959383      0.403453      1.477863
  H      -0.840114      0.165761      2.814109
  H      -1.621871     -2.198971      3.061867
  H      -2.905819     -1.036628      3.335696
  H      -9.643046      1.030874      9.830034
  H      -8.638029      0.420991     11.163446
  H     -10.407928      0.273496     11.243804
  H     -10.386468     -1.337994      9.316025
  H      -9.382158     -1.942643     10.642421
  H      -7.325580     -1.071193      9.488948
  H      -8.335594     -0.468810      8.153560
  H      -8.108645     -4.602687      7.325633
  H      -6.221074     -5.633499      6.270565
  H      -5.487534     -4.032927      6.070268
  H      -7.970983     -6.484262      4.486332
  H      -8.817318     -5.182603      5.293750
  H      -9.830662     -5.818149      3.026049
  H      -8.386544     -5.147543      2.271145
  H      -9.694467     -3.215459      2.264408
  H     -10.633756     -3.694722      3.680382
  H      -9.038528     -2.853125      5.215675
  H      -8.873793     -1.700897      3.897349
  H      -6.632155     -2.387816      4.554659
  H      -6.964014     -3.064593      2.965563
  H      -3.292083      2.613914     10.596609
  H      -1.568515      2.431078     10.222445
  H      -2.364278      1.284658     11.323235
  H      -3.803177      0.450974      9.408249
  H      -3.009648      1.590528      8.313795
  H      -1.600840     -0.686134      9.828387
  H      -0.814778      0.444164      8.701126
  H      -2.717837     -2.180381      6.027856
  H      -0.120390     -3.594859      6.275283
  H      -0.964837     -3.379494      4.732495
  H      -3.080840     -4.613956      7.432007
  H      -2.721739     -6.331189      7.265360
  H      -1.098184     -4.204823      8.730740
  H      -1.729608     -5.741278      9.321806
  H       0.449777     -6.495007      8.999619
  H       0.850258     -5.133913      7.950582
  H      -0.724205     -7.615058      7.063861
  H       0.977193     -7.301902      6.710409
  H      -0.558211     -6.644945      4.802010
  H       0.464465     -5.344756      5.377077
  N      -4.153539     -2.852734      4.496425
  N      -4.258181     -1.763076      5.103319
  H      -5.063238     -1.743670      5.763659
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076654325607
  N      -3.181958     -3.658848      1.851420
  C      -3.068831     -4.621734      0.751772
  C      -2.713864     -5.987936      1.302323
  N      -3.592478     -6.329038      2.441037
  C      -4.958896     -6.674529      2.007886
  C      -5.945946     -6.440818      3.132574
  N      -5.763186     -5.097844      3.704350
  Mo     -3.887869     -4.375065      3.603240
  N      -2.628168     -5.367489      4.819576
  C      -3.016363     -6.792806      4.789886
  C      -2.991075     -7.326733      3.362610
  H      -4.019240     -6.943751      5.230982
  H      -2.333944     -7.410715      5.394819
  H      -3.519445     -8.291010      3.283337
  H      -1.949102     -7.488515      3.055461
  H      -6.948718     -6.566223      2.698825
  H      -5.840909     -7.234642      3.899632
  H      -5.218317     -6.012271      1.169972
  H      -5.006408     -7.719764      1.650110
  H      -2.261931     -4.358565      0.051302
  H      -3.994152     -4.668028      0.141098
  H      -1.688636     -5.947239      1.693715
  H      -2.759223     -6.764112      0.515283
  C      -2.560385      3.135061     -1.034437
  C      -3.721942      2.510435     -1.804090
  C      -5.021315      2.459490     -1.013113
  O      -4.877608      1.709966      0.217835
  C      -4.954954      0.345529      0.083509
  O      -5.245584     -0.233129     -0.958106
  N      -4.673761     -0.245343      1.272579
  C      -4.551663     -1.678070      1.447097
  C      -3.090574     -2.210661      1.482226
  C      -2.436131     -1.964563      0.105050
  C      -0.913013     -2.091430      0.169074
  C      -0.311672     -0.932293      0.994752
  C      -1.343269     -0.360739      1.982593
  C      -2.241669     -1.459706      2.554198
  C      -9.513879      0.238603     10.572273
  C      -9.440187     -1.127968      9.892477
  C      -8.255510     -1.210153      8.950484
  O      -8.253638     -2.531824      8.355437
  C      -7.250020     -2.759978      7.459537
  O      -6.400866     -1.921801      7.162340
  N      -7.341753     -4.022274      6.969876
  C      -6.423630     -4.579828      5.993035
  C      -6.903832     -4.557739      4.512972
  C      -8.196952     -5.404222      4.413420
  C      -9.021894     -5.074832      3.166819
  C      -9.600713     -3.647334      3.265937
  C      -8.720324     -2.751123      4.155762
  C      -7.240631     -3.118856      4.024081
  C      -2.551226      1.864176     10.416789
  C      -2.891724      0.966050      9.228060
  C      -1.799045     -0.054742      8.970570
  O      -2.216063     -0.868724      7.855797
  C      -1.333707     -1.851897      7.485599
  O      -0.249659     -2.034691      8.037072
  N      -1.856334     -2.565170      6.457572
  C      -1.103928     -3.613659      5.810941
  C      -1.641600     -5.070814      5.894051
  C      -2.263583     -5.340333      7.279991
  C      -1.272441     -5.262463      8.453850
  C       0.091575     -5.920473      8.138032
  C       0.016784     -6.810055      6.897016
  C      -0.381765     -5.988406      5.667715
  H      -2.794007      4.167123     -0.730797
  H      -1.649196      3.162061     -1.648580
  H      -2.333283      2.562652     -0.122735
  H      -3.466602      1.489134     -2.125709
  H      -3.923124      3.086193     -2.723574
  H      -5.828469      2.015379     -1.610971
  H      -5.321311      3.463229     -0.681228
  H      -4.433407      0.363615      2.048581
  H      -5.093040     -2.159291      0.620704
  H      -5.037653     -1.956934      2.390320
  H      -2.879904     -2.609494     -0.664415
  H      -2.692492     -0.940782     -0.205928
  H      -0.482511     -2.110885     -0.843268
  H      -0.649284     -3.053677      0.638116
  H       0.573024     -1.289613      1.544789
  H       0.039271     -0.131840      0.325223
  H      -1.960567      0.401219      1.480013
  H      -0.832214      0.158883      2.807695
  H      -1.604757     -2.211405      3.045651
  H      -2.889029     -1.051426      3.342127
  H      -9.618487      1.046885      9.833248
  H      -8.606763      0.440050     11.161520
  H     -10.374577      0.293193     11.252563
  H     -10.365027     -1.321253      9.325952
  H      -9.355083     -1.924795     10.648190
  H      -7.303819     -1.054746      9.482545
  H      -8.321393     -0.456481      8.150694
  H      -8.099489     -4.590851      7.331605
  H      -6.217239     -5.625678      6.272186
  H      -5.480278     -4.028254      6.068306
  H      -7.970302     -6.476021      4.493113
  H      -8.814585     -5.169427      5.295446
  H      -9.828587     -5.811219      3.032953
  H      -8.382752     -5.151743      2.272409
  H      -9.679281     -3.211809      2.257766
  H     -10.623980     -3.682070      3.671948
  H      -9.029962     -2.841008      5.208272
  H      -8.860975     -1.693628      3.886617
  H      -6.622620     -2.383401      4.549002
  H      -6.953346     -3.064806      2.963023
  H      -3.346775      2.600547     10.596978
  H      -1.615053      2.417199     10.244898
  H      -2.425452      1.275664     11.338282
  H      -3.840663      0.436040      9.409158
  H      -3.036041      1.571390      8.319620
  H      -1.636240     -0.696365      9.851281
  H      -0.840045      0.432343      8.731592
  H      -2.719213     -2.189999      6.034638
  H      -0.117816     -3.599648      6.293024
  H      -0.954736     -3.377886      4.742972
  H      -3.087223     -4.626727      7.431003
  H      -2.719640     -6.341681      7.260602
  H      -1.108014     -4.215320      8.739284
  H      -1.736844     -5.754635      9.322821
  H       0.449074     -6.497706      9.003546
  H       0.845091     -5.136148      7.958401
  H      -0.713891     -7.620583      7.064581
  H       0.985867     -7.301001      6.713838
  H      -0.549651     -6.646822      4.805086
  H       0.468964     -5.349911      5.381356
  N      -4.144773     -2.854703      4.493366
  N      -4.251354     -1.765217      5.099931
  H      -5.058590     -1.744903      5.757694
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076579057383
  N      -3.190530     -3.670173      1.835782
  C      -3.082322     -4.635533      0.738431
  C      -2.720186     -5.998758      1.292339
  N      -3.590620     -6.338145      2.437811
  C      -4.959464     -6.686355      2.014268
  C      -5.941123     -6.451791      3.143614
  N      -5.755982     -5.108688      3.712713
  Mo     -3.883351     -4.379783      3.595965
  N      -2.620172     -5.366935      4.813742
  C      -3.001664     -6.794319      4.786237
  C      -2.981074     -7.331101      3.359844
  H      -4.001460     -6.949209      5.233764
  H      -2.312231     -7.408097      5.388008
  H      -3.506227     -8.298268      3.285155
  H      -1.938968     -7.489599      3.049182
  H      -6.946270     -6.578728      2.716299
  H      -5.831284     -7.244707      3.910613
  H      -5.225016     -6.026267      1.176267
  H      -5.008525     -7.732418      1.659073
  H      -2.280805     -4.372793      0.032042
  H      -4.011944     -4.685557      0.134402
  H      -1.691987     -5.953178      1.676684
  H      -2.768318     -6.778191      0.508595
  C      -2.539870      3.145697     -0.976433
  C      -3.703909      2.532247     -1.755510
  C      -5.007509      2.483750     -0.972430
  O      -4.871956      1.720272      0.249921
  C      -4.954953      0.356730      0.100949
  O      -5.252557     -0.210436     -0.945646
  N      -4.672166     -0.247429      1.282885
  C      -4.555915     -1.683605      1.442501
  C      -3.096749     -2.223250      1.462286
  C      -2.455731     -1.985830      0.078298
  C      -0.933361     -2.119658      0.129220
  C      -0.318306     -0.956932      0.938703
  C      -1.336313     -0.378485      1.933953
  C      -2.233475     -1.470986      2.522006
  C      -9.503969      0.291079     10.536257
  C      -9.420722     -1.088085      9.881044
  C      -8.242691     -1.174701      8.931224
  O      -8.233183     -2.504199      8.354183
  C      -7.237768     -2.733074      7.449099
  O      -6.399364     -1.892097      7.133566
  N      -7.321209     -4.003293      6.977544
  C      -6.406038     -4.565966      5.999743
  C      -6.894160     -4.563152      4.521003
  C      -8.184548     -5.414543      4.436358
  C      -9.018245     -5.095132      3.194730
  C      -9.600829     -3.668885      3.289868
  C      -8.713934     -2.762268      4.161640
  C      -7.236882     -3.130305      4.017374
  C      -2.614973      1.835942     10.449300
  C      -2.942579      0.944879      9.254308
  C      -1.842088     -0.069476      9.001273
  O      -2.248373     -0.880710      7.880896
  C      -1.357738     -1.853832      7.505322
  O      -0.276439     -2.032450      8.063057
  N      -1.867491     -2.559971      6.462034
  C      -1.106917     -3.602643      5.814504
  C      -1.635920     -5.065137      5.888434
  C      -2.255646     -5.346229      7.273658
  C      -1.264797     -5.267314      8.447879
  C       0.102775     -5.916512      8.129282
  C       0.036009     -6.797894      6.879013
  C      -0.367627     -5.971818      5.655073
  H      -2.765963      4.179080     -0.667392
  H      -1.625425      3.170078     -1.584123
  H      -2.321656      2.566693     -0.069856
  H      -3.454298      1.510043     -2.083432
  H      -3.897229      3.116260     -2.669597
  H      -5.815970      2.049463     -1.577963
  H      -5.302661      3.488592     -0.631528
  H      -4.430052      0.352162      2.064305
  H      -5.106112     -2.154944      0.616195
  H      -5.036031     -1.968223      2.386339
  H      -2.911463     -2.631267     -0.683110
  H      -2.708591     -0.962212     -0.235143
  H      -0.511317     -2.149900     -0.885828
  H      -0.673621     -3.079241      0.605574
  H       0.571997     -1.311610      1.480785
  H       0.026310     -0.161153      0.258260
  H      -1.955558      0.382041      1.433208
  H      -0.815550      0.144151      2.749587
  H      -1.596861     -2.221821      3.014848
  H      -2.872520     -1.054721      3.310863
  H      -9.617670      1.084077      9.781615
  H      -8.597629      0.512529     11.119296
  H     -10.362159      0.350751     11.218970
  H     -10.346140     -1.303158      9.323978
  H      -9.322162     -1.868956     10.652090
  H      -7.290495     -1.003506      9.455102
  H      -8.319439     -0.433913      8.120837
  H      -8.071116     -4.574888      7.353553
  H      -6.191520     -5.607217      6.288876
  H      -5.467275     -4.007094      6.063289
  H      -7.953990     -6.485189      4.520599
  H      -8.795144     -5.175869      5.321519
  H      -9.822322     -5.835125      3.068768
  H      -8.384449     -5.173870      2.297052
  H      -9.692376     -3.242925      2.280037
  H     -10.617608     -3.703515      3.707909
  H      -9.012863     -2.842257      5.217383
  H      -8.858416     -1.706977      3.885034
  H      -6.614027     -2.388296      4.526781
  H      -6.961356     -3.089567      2.952747
  H      -3.417131      2.565768     10.629213
  H      -1.682693      2.396463     10.284813
  H      -2.487801      1.241718     11.367152
  H      -3.890046      0.409160      9.423728
  H      -3.083864      1.557161      8.348914
  H      -1.680781     -0.714462      9.881728
  H      -0.883642      0.424129      8.770438
  H      -2.725102     -2.181683      6.030711
  H      -0.124139     -3.585294      6.302852
  H      -0.951667     -3.361588      4.748581
  H      -3.082136     -4.637070      7.430401
  H      -2.707176     -6.349523      7.249515
  H      -1.107037     -4.220332      8.738152
  H      -1.726026     -5.764981      9.315079
  H       0.459870     -6.499545      8.990918
  H       0.853523     -5.126554      7.958505
  H      -0.690859     -7.614310      7.038784
  H       1.008322     -7.281051      6.692323
  H      -0.530313     -6.627528      4.786906
  H       0.477838     -5.323013      5.373564
  N      -4.142929     -2.852319      4.473461
  N      -4.255038     -1.749577      5.057697
  H      -5.061662     -1.722431      5.715146
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076660837466
  N      -3.184624     -3.666239      1.838878
  C      -3.076666     -4.631436      0.740721
  C      -2.717326     -5.995679      1.293443
  N      -3.589508     -6.334113      2.437913
  C      -4.957644     -6.682808      2.012177
  C      -5.940679     -6.446976      3.140040
  N      -5.757055     -5.102271      3.707382
  Mo     -3.883482     -4.376860      3.596109
  N      -2.623328     -5.365260      4.815803
  C      -3.007600     -6.791976      4.786645
  C      -2.982145     -7.327609      3.360221
  H      -4.009579     -6.945166      5.229045
  H      -2.322629     -7.407609      5.391022
  H      -3.506021     -8.294920      3.283062
  H      -1.939497     -7.484764      3.052149
  H      -6.945170     -6.574842      2.710826
  H      -5.831665     -7.238675      3.908818
  H      -5.221710     -6.023611      1.173076
  H      -5.005491     -7.729348      1.658009
  H      -2.273957     -4.369369      0.034819
  H      -4.005776     -4.680350      0.135501
  H      -1.689681     -5.952646      1.678856
  H      -2.766428     -6.774382      0.508969
  C      -2.551330      3.148992     -1.014551
  C      -3.717323      2.528967     -1.782364
  C      -5.014336      2.476780     -0.987155
  O      -4.867557      1.719371      0.238763
  C      -4.949326      0.355616      0.096118
  O      -5.246794     -0.215813     -0.948118
  N      -4.663899     -0.243513      1.280129
  C      -4.547905     -1.678231      1.445929
  C      -3.089034     -2.218578      1.468081
  C      -2.445807     -1.977233      0.085003
  C      -0.922639     -2.108997      0.136245
  C      -0.310341     -0.948014      0.951345
  C      -1.330171     -0.374181      1.949815
  C      -2.226224     -1.470329      2.531455
  C      -9.482182      0.270898     10.563464
  C      -9.407817     -1.101075      9.893525
  C      -8.228871     -1.186172      8.944424
  O      -8.227512     -2.511530      8.357217
  C      -7.229815     -2.742616      7.455170
  O      -6.383771     -1.905108      7.147763
  N      -7.322433     -4.008085      6.973554
  C      -6.408230     -4.570884      5.995502
  C      -6.895507     -4.560025      4.517200
  C      -8.186550     -5.410906      4.428767
  C      -9.019812     -5.089144      3.185978
  C      -9.601917     -3.662877      3.282198
  C      -8.716854     -2.759202      4.160001
  C      -7.237828     -3.125267      4.020057
  C      -2.621625      1.838687     10.438925
  C      -2.945642      0.948202      9.240017
  C      -1.845472     -0.065770      8.986674
  O      -2.247878     -0.874764      7.863132
  C      -1.358369     -1.852999      7.496452
  O      -0.280048     -2.036166      8.059548
  N      -1.867403     -2.561648      6.458600
  C      -1.108003     -3.607286      5.815388
  C      -1.641008     -5.066501      5.893057
  C      -2.265362     -5.340609      7.276734
  C      -1.277582     -5.264281      8.452777
  C       0.087634     -5.921594      8.140015
  C       0.018044     -6.806000      6.894692
  C      -0.377057     -5.979121      5.667267
  H      -2.781929      4.180402     -0.706079
  H      -1.642121      3.177289     -1.631961
  H      -2.321721      2.572765     -0.106224
  H      -3.465020      1.508287     -2.108865
  H      -3.920649      3.108848     -2.698572
  H      -5.824987      2.037666     -1.584749
  H      -5.311099      3.479853     -0.648373
  H      -4.420334      0.359990      2.059340
  H      -5.097565     -2.152772      0.620729
  H      -5.029022     -1.959074      2.390744
  H      -2.898877     -2.622039     -0.679270
  H      -2.700913     -0.953172     -0.225655
  H      -0.500301     -2.134828     -0.879477
  H      -0.659293     -3.069862      0.608041
  H       0.581077     -1.303849      1.491646
  H       0.032792     -0.149267      0.274729
  H      -1.950567      0.388502      1.453117
  H      -0.809660      0.145126      2.769056
  H      -1.587535     -2.223958      3.017216
  H      -2.864380     -1.059157      3.324713
  H      -9.593095      1.073173      9.818810
  H      -8.572600      0.479936     11.146493
  H     -10.339422      0.328067     11.247946
  H     -10.335457     -1.302424      9.334230
  H      -9.315101     -1.891669     10.654856
  H      -7.274265     -1.025062      9.469536
  H      -8.301539     -0.437615      8.140665
  H      -8.076673     -4.576071      7.344169
  H      -6.198483     -5.614457      6.280831
  H      -5.465837     -4.016656      6.062195
  H      -7.956020     -6.481638      4.511449
  H      -8.799344     -5.174531      5.313456
  H      -9.825075     -5.828409      3.059691
  H      -8.385761     -5.167723      2.288224
  H      -9.689857     -3.233301      2.272318
  H     -10.621573     -3.698381      3.696641
  H      -9.018898     -2.842943      5.215180
  H      -8.861185     -1.703525      3.885403
  H      -6.617143     -2.385232      4.535402
  H      -6.958171     -3.078254      2.956629
  H      -3.422827      2.569149     10.617739
  H      -1.687647      2.398651     10.279902
  H      -2.500516      1.243460     11.356449
  H      -3.893962      0.412226      9.406772
  H      -3.083394      1.560330      8.334836
  H      -1.688122     -0.712322      9.865042
  H      -0.886446      0.427438      8.760199
  H      -2.724494     -2.184396      6.027364
  H      -0.125555     -3.591252      6.303600
  H      -0.952575     -3.369695      4.749243
  H      -3.089808     -4.627968      7.428117
  H      -2.720021     -6.342154      7.254270
  H      -1.114969     -4.217528      8.740045
  H      -1.743842     -5.757809      9.319595
  H       0.441368     -6.503152      9.004804
  H       0.842141     -5.136280      7.966729
  H      -0.712994     -7.617900      7.055844
  H       0.988122     -7.295564      6.712942
  H      -0.539511     -6.634004      4.799691
  H       0.473412     -5.335664      5.388168
  N      -4.140293     -2.851392      4.477370
  N      -4.253501     -1.753646      5.069252
  H      -5.056604     -1.733305      5.730721
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076645781904
  N      -3.185675     -3.659425      1.851352
  C      -3.072980     -4.622905      0.752397
  C      -2.716502     -5.988542      1.303277
  N      -3.593417     -6.329537      2.443133
  C      -4.959951     -6.676350      2.011880
  C      -5.945586     -6.442777      3.137741
  N      -5.762724     -5.099444      3.708442
  Mo     -3.887988     -4.375370      3.604818
  N      -2.625601     -5.366098      4.819477
  C      -3.011579     -6.791977      4.791226
  C      -2.990048     -7.326557      3.364137
  H      -4.012655     -6.944285      5.236006
  H      -2.325951     -7.408625      5.393992
  H      -3.518798     -8.290654      3.286852
  H      -1.948976     -7.488922      3.054610
  H      -6.948874     -6.568998      2.705637
  H      -5.838852     -7.236155      3.904994
  H      -5.220966     -6.014779      1.173918
  H      -5.006975     -7.721835      1.654870
  H      -2.267163     -4.359560      0.051183
  H      -3.998697     -4.669992      0.142812
  H      -1.690927     -5.946987      1.693356
  H      -2.762262     -6.765229      0.516903
  C      -2.553446      3.124105     -1.019950
  C      -3.713754      2.506263     -1.797317
  C      -5.016939      2.459143     -1.013484
  O      -4.881282      1.708020      0.216668
  C      -4.958778      0.343913      0.080670
  O      -5.247351     -0.233421     -0.962297
  N      -4.681011     -0.248237      1.269996
  C      -4.557463     -1.680956      1.443456
  C      -3.095712     -2.211767      1.479882
  C      -2.440895     -1.967126      0.102331
  C      -0.917473     -2.093408      0.166391
  C      -0.316136     -0.934377      0.992710
  C      -1.348844     -0.360169      1.977238
  C      -2.248370     -1.457730      2.550793
  C      -9.517109      0.253616     10.563891
  C      -9.443203     -1.113874      9.887475
  C      -8.262124     -1.195703      8.940660
  O      -8.258693     -2.518995      8.350002
  C      -7.255656     -2.748240      7.454235
  O      -6.409826     -1.908334      7.153040
  N      -7.343494     -4.013849      6.970234
  C      -6.424586     -4.573499      5.995424
  C      -6.903656     -4.556728      4.514907
  C      -8.195892     -5.404454      4.418117
  C      -9.022203     -5.079234      3.171612
  C      -9.600647     -3.650973      3.266480
  C      -8.720095     -2.751332      4.152922
  C      -7.241111     -3.119277      4.020410
  C      -2.560068      1.850306     10.432761
  C      -2.899946      0.954851      9.242519
  C      -1.804494     -0.061616      8.981141
  O      -2.219990     -0.872729      7.863757
  C      -1.335515     -1.852733      7.490666
  O      -0.250547     -2.033995      8.040983
  N      -1.857122     -2.564429      6.460412
  C      -1.102549     -3.609033      5.809769
  C      -1.635737     -5.068481      5.890550
  C      -2.252690     -5.344555      7.277925
  C      -1.257938     -5.268637      8.449813
  C       0.106882     -5.920244      8.126875
  C       0.031560     -6.805473      6.882007
  C      -0.374165     -5.981531      5.656785
  H      -2.783593      4.156845     -0.714457
  H      -1.639303      3.148462     -1.628443
  H      -2.333835      2.548382     -0.109686
  H      -3.461292      1.484308     -2.120830
  H      -3.907962      3.085477     -2.715470
  H      -5.822814      2.018152     -1.615775
  H      -5.314947      3.463946     -0.681667
  H      -4.441450      0.359685      2.046722
  H      -5.097462     -2.162071      0.616312
  H      -5.043952     -1.961092      2.386153
  H      -2.884670     -2.613168     -0.666448
  H      -2.697317     -0.943954     -0.210348
  H      -0.487325     -2.111946     -0.846430
  H      -0.653317     -3.055927      0.634916
  H       0.565983     -1.292712      1.545421
  H       0.038089     -0.135121      0.323712
  H      -1.964909      0.400281      1.471493
  H      -0.838631      0.161789      2.801424
  H      -1.612629     -2.207342      3.045751
  H      -2.897119     -1.047687      3.336078
  H      -9.627205      1.059467      9.822839
  H      -8.607642      0.458893     11.148180
  H     -10.374834      0.307514     11.248568
  H     -10.369676     -1.310719      9.325410
  H      -9.353391     -1.908061     10.645260
  H      -7.309000     -1.035984      9.468475
  H      -8.332920     -0.445001      8.138295
  H      -8.099170     -4.583293      7.334357
  H      -6.217874     -5.618318      6.277541
  H      -5.482323     -4.021371      6.070043
  H      -7.968547     -6.476130      4.500356
  H      -8.812626     -5.167654      5.300040
  H      -9.828960     -5.816330      3.041551
  H      -8.384729     -5.159500      2.276399
  H      -9.679353     -3.218834      2.256981
  H     -10.623364     -3.684198      3.672749
  H      -9.028662     -2.838069      5.205977
  H      -8.861254     -1.694296      3.880844
  H      -6.622202     -2.380962      4.541125
  H      -6.956011     -3.070207      2.958144
  H      -3.357294      2.583838     10.615645
  H      -1.625735      2.406846     10.261067
  H      -2.431008      1.258795     11.352592
  H      -3.846749      0.420970      9.423334
  H      -3.047799      1.563100      8.336055
  H      -1.638924     -0.706678      9.859691
  H      -0.847047      0.430030      8.743467
  H      -2.719858     -2.189402      6.037887
  H      -0.115549     -3.593013      6.289773
  H      -0.956196     -3.370011      4.742105
  H      -3.077133     -4.633318      7.433948
  H      -2.707224     -6.347203      7.256297
  H      -1.095645     -4.222170      8.740538
  H      -1.718372     -5.767067      9.317918
  H       0.468144     -6.499890      8.988759
  H       0.857564     -5.132421      7.949050
  H      -0.695790     -7.619838      7.049117
  H       1.001793     -7.291725      6.693651
  H      -0.543354     -6.638162      4.792944
  H       0.473225     -5.339154      5.369015
  N      -4.145163     -2.854628      4.494424
  N      -4.245572     -1.766411      5.102960
  H      -5.055765     -1.738474      5.757929
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076670409052
  N      -3.190564     -3.668332      1.836497
  C      -3.083035     -4.634369      0.739137
  C      -2.723223     -5.998112      1.292658
  N      -3.594228     -6.335722      2.438179
  C      -4.962636     -6.685119      2.014071
  C      -5.944618     -6.448489      3.142628
  N      -5.760623     -5.103427      3.708855
  Mo     -3.887270     -4.377713      3.595055
  N      -2.624690     -5.364281      4.813543
  C      -3.007592     -6.791375      4.786542
  C      -2.985358     -7.328342      3.360459
  H      -4.008138     -6.945362      5.231922
  H      -2.320229     -7.405712      5.389598
  H      -3.509678     -8.295504      3.285391
  H      -1.943435     -7.486250      3.050372
  H      -6.949455     -6.576833      2.714590
  H      -5.834626     -7.239526      3.911843
  H      -5.227715     -6.026831      1.174663
  H      -5.010497     -7.731951      1.660917
  H      -2.280654     -4.372765      0.032855
  H      -4.012294     -4.683696      0.134378
  H      -1.695292     -5.954722      1.677105
  H      -2.772860     -6.777464      0.508942
  C      -2.529159      3.146274     -0.995337
  C      -3.688132      2.530170     -1.777117
  C      -4.993527      2.478123     -0.995733
  O      -4.860100      1.718865      0.230417
  C      -4.942972      0.355519      0.085757
  O      -5.234899     -0.214407     -0.960727
  N      -4.665735     -0.245018      1.271004
  C      -4.551767     -1.679863      1.436355
  C      -3.093405     -2.221191      1.464344
  C      -2.445362     -1.981707      0.083167
  C      -0.922646     -2.115794      0.139505
  C      -0.311149     -0.955863      0.956596
  C      -1.333805     -0.378728      1.950019
  C      -2.233775     -1.472619      2.529774
  C      -9.459675      0.256709     10.592354
  C      -9.395083     -1.111076      9.913111
  C      -8.217195     -1.197684      8.963037
  O      -8.223901     -2.519296      8.367654
  C      -7.227638     -2.750269      7.464241
  O      -6.378382     -1.914754      7.160727
  N      -7.324922     -4.013521      6.977375
  C      -6.411968     -4.575974      5.998041
  C      -6.898357     -4.560353      4.519502
  C      -8.191342     -5.407880      4.428531
  C      -9.022293     -5.082493      3.185208
  C      -9.600925     -3.654827      3.282308
  C      -8.715739     -2.754961      4.163733
  C      -7.237144     -3.123654      4.025425
  C      -2.654305      1.846824     10.419119
  C      -2.971437      0.952431      9.221620
  C      -1.866940     -0.058159      8.974205
  O      -2.262766     -0.869752      7.850333
  C      -1.370063     -1.846434      7.487986
  O      -0.292255     -2.024835      8.053319
  N      -1.874690     -2.558010      6.449595
  C      -1.111154     -3.602442      5.809488
  C      -1.640825     -5.062989      5.888873
  C      -2.262540     -5.337706      7.273786
  C      -1.273149     -5.257815      8.448583
  C       0.093975     -5.909894      8.133579
  C       0.025158     -6.796323      6.889475
  C      -0.375290     -5.972903      5.661710
  H      -2.761079      4.177244     -0.686218
  H      -1.613411      3.174779     -1.602746
  H      -2.310242      2.567139     -0.086574
  H      -3.434174      1.509893     -2.103824
  H      -3.880870      3.112847     -2.693696
  H      -5.798554      2.040905     -1.602352
  H      -5.292490      3.481048     -0.658308
  H      -4.424867      0.357347      2.051721
  H      -5.098205     -2.153329      0.608553
  H      -5.037148     -1.960984      2.378988
  H      -2.896871     -2.626326     -0.682046
  H      -2.697963     -0.957533     -0.229231
  H      -0.497286     -2.142004     -0.874833
  H      -0.662219     -3.077183      0.611941
  H       0.576819     -1.313640      1.501197
  H       0.037008     -0.158429      0.281112
  H      -1.950898      0.384385      1.449679
  H      -0.815529      0.140728      2.770453
  H      -1.598038     -2.226355      3.019266
  H      -2.874433     -1.059528      3.319975
  H      -9.565631      1.064831      9.853120
  H      -8.548382      0.455539     11.176201
  H     -10.315922      0.315002     11.277858
  H     -10.324173     -1.302200      9.352773
  H      -9.307525     -1.907466     10.669166
  H      -7.261671     -1.045878      9.488942
  H      -8.285307     -0.443674      8.163840
  H      -8.080839     -4.580584      7.345967
  H      -6.205262     -5.620798      6.280684
  H      -5.468147     -4.024744      6.066761
  H      -7.963509     -6.479243      4.510016
  H      -8.804622     -5.171169      5.312857
  H      -9.829233     -5.819494      3.057120
  H      -8.387336     -5.161741      2.288135
  H      -9.685155     -3.223354      2.272960
  H     -10.621744     -3.688234      3.694120
  H      -9.019974     -2.840486      5.218157
  H      -8.857524     -1.698390      3.891311
  H      -6.615827     -2.386058      4.543612
  H      -6.955642     -3.074722      2.962468
  H      -3.458717      2.574867     10.593243
  H      -1.721813      2.409719     10.261522
  H      -2.533826      1.254160     11.338642
  H      -3.918132      0.413332      9.386624
  H      -3.108836      1.562125      8.314601
  H      -1.710535     -0.703153      9.854112
  H      -0.908873      0.438164      8.750694
  H      -2.731691     -2.183531      6.015280
  H      -0.129315     -3.582923      6.299154
  H      -0.954944     -3.365977      4.743045
  H      -3.088664     -4.627218      7.425785
  H      -2.714714     -6.340568      7.252634
  H      -1.113915     -4.210488      8.735995
  H      -1.736313     -5.753367      9.316032
  H       0.451740     -6.488880      8.998229
  H       0.845097     -5.121834      7.957875
  H      -0.702699     -7.610615      7.053347
  H       0.996617     -7.282503      6.706398
  H      -0.538211     -6.629840      4.795924
  H       0.472650     -5.327871      5.379309
  N      -4.143833     -2.851849      4.475822
  N      -4.253917     -1.754412      5.068732
  H      -5.056153     -1.731952      5.731935
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076610997152
  N      -3.199027     -3.672807      1.829078
  C      -3.091790     -4.640303      0.732843
  C      -2.725394     -6.001634      1.287938
  N      -3.591283     -6.339875      2.437184
  C      -4.959145     -6.697521      2.018066
  C      -5.939680     -6.461686      3.148059
  N      -5.761061     -5.113453      3.708204
  Mo     -3.891079     -4.380221      3.590315
  N      -2.624853     -5.359330      4.811887
  C      -3.000296     -6.788521      4.785666
  C      -2.975180     -7.326964      3.360355
  H      -3.999705     -6.947775      5.231640
  H      -2.309192     -7.398551      5.388762
  H      -3.492916     -8.297924      3.286830
  H      -1.932268     -7.478133      3.049952
  H      -6.944804     -6.596586      2.722594
  H      -5.824154     -7.249137      3.920169
  H      -5.229763     -6.043755      1.176878
  H      -5.002714     -7.745875      1.668835
  H      -2.292489     -4.377309      0.023416
  H      -4.023034     -4.694040      0.131229
  H      -1.696186     -5.953707      1.668611
  H      -2.774940     -6.782914      0.506058
  C      -2.531045      3.164738     -0.960760
  C      -3.682589      2.548742     -1.753796
  C      -4.993596      2.487709     -0.981455
  O      -4.865784      1.721813      0.241619
  C      -4.947254      0.359155      0.089136
  O      -5.235747     -0.205305     -0.961316
  N      -4.672560     -0.247404      1.271912
  C      -4.560143     -1.683128      1.430823
  C      -3.102065     -2.225767      1.456198
  C      -2.457069     -1.986953      0.073616
  C      -0.934399     -2.120968      0.127085
  C      -0.321624     -0.959173      0.940321
  C      -1.341513     -0.383200      1.937627
  C      -2.239100     -1.477707      2.519442
  C      -9.421356      0.313117     10.557975
  C      -9.365815     -1.060823      9.889399
  C      -8.191368     -1.160837      8.936681
  O      -8.206117     -2.487260      8.351670
  C      -7.215160     -2.728678      7.444928
  O      -6.365834     -1.898058      7.128378
  N      -7.318051     -3.995688      6.969854
  C      -6.408486     -4.568696      5.993544
  C      -6.900595     -4.571193      4.516863
  C      -8.187964     -5.428556      4.437640
  C      -9.022509     -5.122822      3.191636
  C      -9.611814     -3.698796      3.273752
  C      -8.732764     -2.783719      4.145534
  C      -7.250940     -3.142049      4.010188
  C      -2.668037      1.813755     10.466953
  C      -2.979279      0.930058      9.259707
  C      -1.871266     -0.074815      9.004586
  O      -2.262544     -0.875651      7.871773
  C      -1.369351     -1.849124      7.502356
  O      -0.292306     -2.032581      8.067616
  N      -1.873672     -2.552399      6.458783
  C      -1.112890     -3.594496      5.812310
  C      -1.642150     -5.055233      5.888040
  C      -2.262801     -5.332585      7.272570
  C      -1.273558     -5.252733      8.446870
  C       0.094745     -5.902501      8.131052
  C       0.026474     -6.787597      6.886477
  C      -0.375088     -5.962630      5.659876
  H      -2.769071      4.192793     -0.647591
  H      -1.610925      3.200424     -1.562091
  H      -2.316131      2.581343     -0.053274
  H      -3.422748      1.531318     -2.083868
  H      -3.870819      3.135510     -2.669027
  H      -5.793083      2.051447     -1.596033
  H      -5.298322      3.487503     -0.640387
  H      -4.434310      0.351137      2.056473
  H      -5.106977     -2.152715      0.600868
  H      -5.046103     -1.967622      2.372102
  H      -2.910128     -2.631913     -0.690263
  H      -2.710507     -0.962934     -0.238646
  H      -0.510803     -2.149477     -0.887760
  H      -0.673268     -3.081284      0.601174
  H       0.569891     -1.314495      1.481338
  H       0.021743     -0.161716      0.262092
  H      -1.960857      0.379877      1.439791
  H      -0.821061      0.136056      2.756791
  H      -1.601454     -2.231951      3.006086
  H      -2.877173     -1.065076      3.312029
  H      -9.524980      1.116173      9.812841
  H      -8.507474      0.511635     11.137982
  H     -10.275329      0.381590     11.245000
  H     -10.297693     -1.251685      9.333257
  H      -9.279856     -1.851928     10.651370
  H      -7.233402     -1.009739      9.458598
  H      -8.258249     -0.412518      8.132117
  H      -8.072321     -4.558422      7.348565
  H      -6.198194     -5.609653      6.287966
  H      -5.465252     -4.014370      6.051524
  H      -7.952281     -6.497109      4.530768
  H      -8.801962     -5.186551      5.320154
  H      -9.824124     -5.866899      3.071952
  H      -8.387188     -5.206825      2.295178
  H      -9.699595     -3.278479      2.259836
  H     -10.632614     -3.735417      3.686380
  H      -9.035904     -2.861162      5.201024
  H      -8.882897     -1.731237      3.862709
  H      -6.635526     -2.395335      4.521770
  H      -6.969600     -3.099905      2.946979
  H      -3.475486      2.537030     10.646884
  H      -1.737612      2.381708     10.316557
  H      -2.546948      1.212717     11.380643
  H      -3.924606      0.386306      9.416795
  H      -3.116450      1.548216      8.358542
  H      -1.715242     -0.728146      9.878071
  H      -0.914250      0.426205      8.788587
  H      -2.729942     -2.173162      6.027230
  H      -0.130009     -3.577631      6.299822
  H      -0.959015     -3.353948      4.746661
  H      -3.089988     -4.623478      7.425770
  H      -2.713113     -6.335879      7.250489
  H      -1.116468     -4.205569      8.735087
  H      -1.735530     -5.749962      9.313630
  H       0.454245     -6.481882      8.995128
  H       0.844421     -5.113050      7.955239
  H      -0.700542     -7.602607      7.049466
  H       0.998425     -7.272639      6.702815
  H      -0.536875     -6.618246      4.792690
  H       0.472069     -5.315586      5.378986
  N      -4.155646     -2.852511      4.465270
  N      -4.276598     -1.750879      5.049674
  H      -5.061220     -1.741985      5.733357
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076680891291
  N      -3.193110     -3.672629      1.827522
  C      -3.089424     -4.641063      0.731895
  C      -2.726972     -6.003204      1.287486
  N      -3.593769     -6.338103      2.436971
  C      -4.962951     -6.690836      2.018094
  C      -5.942241     -6.451435      3.148412
  N      -5.758763     -5.103946      3.708925
  Mo     -3.886258     -4.377192      3.589448
  N      -2.622098     -5.359739      4.810060
  C      -3.002366     -6.787652      4.785240
  C      -2.980849     -7.327140      3.360238
  H      -4.001956     -6.943003      5.232232
  H      -2.312973     -7.399758      5.388223
  H      -3.502734     -8.295861      3.287948
  H      -1.938989     -7.482944      3.048881
  H      -6.948013     -6.582823      2.723466
  H      -5.829089     -7.239374      3.920355
  H      -5.231368     -6.036101      1.176949
  H      -5.010306     -7.739031      1.668928
  H      -2.289778     -4.380884      0.022028
  H      -4.020997     -4.692219      0.130811
  H      -1.697618     -5.958341      1.667951
  H      -2.779147     -6.784675      0.506025
  C      -2.520178      3.150679     -0.979552
  C      -3.677727      2.538671     -1.766673
  C      -4.985330      2.484981     -0.988780
  O      -4.855275      1.721195      0.235028
  C      -4.940205      0.358478      0.085495
  O      -5.233222     -0.207309     -0.962904
  N      -4.663321     -0.246450      1.268590
  C      -4.552123     -1.681956      1.429753
  C      -3.094681     -2.226206      1.452827
  C      -2.451844     -1.989559      0.068733
  C      -0.929191     -2.125862      0.119192
  C      -0.312947     -0.965044      0.931324
  C      -1.330386     -0.385777      1.928997
  C      -2.229082     -1.477986      2.513675
  C      -9.423842      0.278089     10.595861
  C      -9.367341     -1.090165      9.916573
  C      -8.191962     -1.182331      8.964053
  O      -8.205538     -2.504189      8.369075
  C      -7.212876     -2.738687      7.462555
  O      -6.363146     -1.905329      7.154482
  N      -7.314781     -4.002159      6.977390
  C      -6.404394     -4.568256      5.997750
  C      -6.895403     -4.560019      4.520757
  C      -8.186261     -5.411464      4.437165
  C      -9.020406     -5.095003      3.193659
  C      -9.603019     -3.668584      3.284293
  C      -8.719481     -2.762181      4.160586
  C      -7.239691     -3.126394      4.021884
  C      -2.706998      1.823683     10.442157
  C      -3.010595      0.934770      9.236998
  C      -1.898343     -0.067519      8.990281
  O      -2.282067     -0.873300      7.858293
  C      -1.383863     -1.844888      7.496207
  O      -0.309016     -2.022968      8.067234
  N      -1.881144     -2.553525      6.452451
  C      -1.113647     -3.594922      5.812489
  C      -1.640534     -5.056722      5.887440
  C      -2.263564     -5.335971      7.270861
  C      -1.276336     -5.257139      8.447448
  C       0.093116     -5.904606      8.132793
  C       0.028243     -6.788319      6.886723
  C      -0.372326     -5.962834      5.660342
  H      -2.752000      4.180563     -0.667065
  H      -1.602720      3.180867     -1.584515
  H      -2.304217      2.567827     -0.072312
  H      -3.423930      1.519372     -2.096351
  H      -3.867337      3.124842     -2.681762
  H      -5.789165      2.050631     -1.598932
  H      -5.284323      3.486849     -0.648516
  H      -4.421121      0.353027      2.051170
  H      -5.101441     -2.152254      0.602003
  H      -5.036073     -1.964318      2.372803
  H      -2.907448     -2.634447     -0.693787
  H      -2.704309     -0.965466     -0.243988
  H      -0.507844     -2.154816     -0.896717
  H      -0.668299     -3.086659      0.592603
  H       0.577740     -1.322370      1.471900
  H       0.032032     -0.168893      0.252668
  H      -1.948923      0.377669      1.430912
  H      -0.807772      0.133684      2.746680
  H      -1.591986     -2.232389      3.000484
  H      -2.865359     -1.063402      3.306637
  H      -9.527282      1.086755      9.856880
  H      -8.510427      0.472390     11.177925
  H     -10.278373      0.340720     11.283029
  H     -10.298570     -1.276838      9.358205
  H      -9.281940     -1.887008     10.672437
  H      -7.234593     -1.034657      9.487950
  H      -8.258419     -0.428142      8.164910
  H      -8.069631     -4.567699      7.350482
  H      -6.195551     -5.611544      6.284631
  H      -5.460877     -4.015540      6.060846
  H      -7.955125     -6.481689      4.523851
  H      -8.798528     -5.171927      5.321503
  H      -9.825483     -5.834894      3.070751
  H      -8.386531     -5.177080      2.296044
  H      -9.689391     -3.242188      2.272922
  H     -10.623488     -3.702804      3.697195
  H      -9.021958     -2.844256      5.215848
  H      -8.865165     -1.707311      3.883865
  H      -6.620485     -2.384858      4.536718
  H      -6.959325     -3.080111      2.958531
  H      -3.517261      2.545391     10.615612
  H      -1.777250      2.393563     10.293870
  H      -2.588418      1.226228     11.358740
  H      -3.955005      0.388721      9.392142
  H      -3.145852      1.549257      8.332957
  H      -1.744165     -0.717611      9.866715
  H      -0.941730      0.435904      8.776865
  H      -2.736394     -2.178623      6.015267
  H      -0.133251     -3.574715      6.305124
  H      -0.954802     -3.355804      4.747079
  H      -3.091470     -4.627599      7.423330
  H      -2.713522     -6.339650      7.246593
  H      -1.120550     -4.210350      8.738308
  H      -1.739489     -5.756705      9.312526
  H       0.451656     -6.484491      8.996594
  H       0.842110     -5.113998      7.959617
  H      -0.697935     -7.604592      7.047588
  H       1.001161     -7.271761      6.704014
  H      -0.532204     -6.617954      4.792641
  H       0.474481     -5.314975      5.380971
  N      -4.143632     -2.848320      4.464543
  N      -4.256477     -1.747296      5.050644
  H      -5.050729     -1.727886      5.723431
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076668741486
  N      -3.195443     -3.673976      1.826940
  C      -3.090687     -4.641010      0.730280
  C      -2.726819     -6.003420      1.284360
  N      -3.593166     -6.340484      2.433548
  C      -4.961891     -6.694713      2.014479
  C      -5.941479     -6.457527      3.145034
  N      -5.759620     -5.110144      3.706360
  Mo     -3.887983     -4.381257      3.588013
  N      -2.623027     -5.363338      4.808160
  C      -3.000361     -6.791986      4.781493
  C      -2.978815     -7.329623      3.355775
  H      -3.999207     -6.950074      5.229255
  H      -2.309039     -7.403535      5.382916
  H      -3.499560     -8.298852      3.282685
  H      -1.936936     -7.483955      3.043911
  H      -6.947085     -6.590089      2.720200
  H      -5.826977     -7.245825      3.916407
  H      -5.231271     -6.039777      1.173784
  H      -5.007800     -7.742716      1.664581
  H      -2.291391     -4.379075      0.020833
  H      -4.022170     -4.692381      0.129272
  H      -1.697496     -5.957879      1.664703
  H      -2.778182     -6.784135      0.502140
  C      -2.512468      3.152847     -0.950460
  C      -3.665807      2.546027     -1.747835
  C      -4.978332      2.490909     -0.978745
  O      -4.856442      1.722562      0.242759
  C      -4.939781      0.360413      0.087680
  O      -5.227553     -0.201544     -0.964186
  N      -4.668510     -0.248704      1.269934
  C      -4.556259     -1.684660      1.426627
  C      -3.098101     -2.227127      1.453800
  C      -2.451307     -1.988390      0.071855
  C      -0.928552     -2.122849      0.126731
  C      -0.316058     -0.962529      0.942560
  C      -1.337298     -0.385079      1.937273
  C      -2.236872     -1.478718      2.518019
  C      -9.368882      0.292879     10.603100
  C      -9.326860     -1.075135      9.922791
  C      -8.156280     -1.176461      8.965266
  O      -8.182656     -2.497957      8.370127
  C      -7.195095     -2.739981      7.460186
  O      -6.340498     -1.912787      7.149018
  N      -7.306876     -4.003390      6.976345
  C      -6.401764     -4.576109      5.995884
  C      -6.895519     -4.567294      4.519955
  C      -8.186649     -5.418354      4.437960
  C      -9.022819     -5.100815      3.196122
  C      -9.604356     -3.673920      3.288399
  C      -8.719368     -2.768550      4.164294
  C      -7.240011     -3.132860      4.022993
  C      -2.755542      1.830784     10.411657
  C      -3.046584      0.938270      9.206276
  C      -1.930615     -0.062909      8.972684
  O      -2.302309     -0.871282      7.838668
  C      -1.400927     -1.844139      7.488505
  O      -0.331188     -2.019973      8.069682
  N      -1.888110     -2.554884      6.441233
  C      -1.115366     -3.597818      5.810338
  C      -1.642500     -5.059573      5.886217
  C      -2.267417     -5.337279      7.269276
  C      -1.281557     -5.257977      8.447402
  C       0.088467     -5.904522      8.134502
  C       0.025297     -6.789770      6.889187
  C      -0.374340     -5.966128      5.661365
  H      -2.744635      4.181835     -0.634716
  H      -1.591194      3.184269     -1.549025
  H      -2.303364      2.565641     -0.044844
  H      -3.411360      1.527675     -2.080593
  H      -3.848710      3.136581     -2.661238
  H      -5.778707      2.059466     -1.595578
  H      -5.278506      3.491933     -0.636610
  H      -4.429851      0.347974      2.055604
  H      -5.101714     -2.152881      0.595234
  H      -5.043557     -1.970666      2.366819
  H      -2.903956     -2.633092     -0.692661
  H      -2.704117     -0.964387     -0.240763
  H      -0.504226     -2.149565     -0.888050
  H      -0.667885     -3.084141      0.599360
  H       0.572806     -1.319856      1.485903
  H       0.030817     -0.165356      0.266193
  H      -1.954824      0.378164      1.437750
  H      -0.817812      0.134177      2.757093
  H      -1.600787     -2.232601      3.006626
  H      -2.876419     -1.065570      3.308920
  H      -9.468572      1.102826      9.864917
  H      -8.451362      0.479000     11.181383
  H     -10.219986      0.362215     11.294056
  H     -10.261884     -1.253555      9.368275
  H      -9.245057     -1.873014     10.677927
  H      -7.195701     -1.036631      9.485270
  H      -8.219869     -0.421636      8.166469
  H      -8.063906     -4.564061      7.352163
  H      -6.197253     -5.619963      6.283823
  H      -5.455753     -4.027826      6.056358
  H      -7.955731     -6.488774      4.523660
  H      -8.797257     -5.179157      5.323489
  H      -9.828481     -5.840254      3.074230
  H      -8.390606     -5.182782      2.297374
  H      -9.691459     -3.246812      2.277437
  H     -10.624293     -3.707627      3.702251
  H      -9.020200     -2.851642      5.219945
  H      -8.865251     -1.713227      3.888956
  H      -6.620004     -2.391787      4.537935
  H      -6.961075     -3.085465      2.959196
  H      -3.568403      2.551731     10.575325
  H      -1.825297      2.401709     10.270389
  H      -2.644526      1.235772     11.331032
  H      -3.991411      0.390922      9.353811
  H      -3.174446      1.550457      8.299451
  H      -1.784125     -0.711371      9.851954
  H      -0.972641      0.441756      8.767821
  H      -2.738488     -2.180316      5.994608
  H      -0.138418     -3.575810      6.309619
  H      -0.949333     -3.361767      4.745360
  H      -3.094956     -4.628259      7.420030
  H      -2.718194     -6.340779      7.245399
  H      -1.126474     -4.211074      8.738921
  H      -1.745622     -5.758169      9.311849
  H       0.446481     -6.483156      8.999165
  H       0.837112     -5.113431      7.961317
  H      -0.700934     -7.606210      7.050312
  H       0.998513     -7.272932      6.707963
  H      -0.533867     -6.622627      4.794613
  H       0.472603     -5.318645      5.381578
  N      -4.148719     -2.853775      4.464623
  N      -4.262075     -1.753902      5.052370
  H      -5.063867     -1.731657      5.716581
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076695211841
  N      -3.198993     -3.678153      1.817071
  C      -3.099322     -4.648204      0.722603
  C      -2.733704     -6.008982      1.279312
  N      -3.595370     -6.341776      2.433290
  C      -4.965571     -6.698043      2.020597
  C      -5.941482     -6.456678      3.153475
  N      -5.758459     -5.106972      3.708975
  Mo     -3.887071     -4.378883      3.582586
  N      -2.620497     -5.357339      4.804433
  C      -2.996451     -6.786573      4.780901
  C      -2.977111     -7.327386      3.356533
  H      -3.994219     -6.944876      5.230938
  H      -2.303344     -7.396346      5.382011
  H      -3.496106     -8.297878      3.287061
  H      -1.935621     -7.480437      3.042702
  H      -6.948405     -6.591288      2.732376
  H      -5.824218     -7.241897      3.927556
  H      -5.238166     -6.046661      1.178151
  H      -5.012314     -7.747466      1.675064
  H      -2.302912     -4.388649      0.008974
  H      -4.033467     -4.701035      0.125764
  H      -1.702676     -5.962711      1.654991
  H      -2.788868     -6.792236      0.499855
  C      -2.495221      3.152435     -0.948587
  C      -3.649126      2.550342     -1.748633
  C      -4.962829      2.496926     -0.981148
  O      -4.844311      1.725609      0.238963
  C      -4.931681      0.363973      0.080968
  O      -5.220968     -0.194922     -0.972126
  N      -4.662017     -0.248294      1.261936
  C      -4.554665     -1.684841      1.416459
  C      -3.098232     -2.232311      1.440970
  C      -2.454518     -1.997974      0.056845
  C      -0.932005     -2.136130      0.107847
  C      -0.314568     -0.975185      0.918957
  C      -1.331074     -0.394367      1.916693
  C      -2.231276     -1.485240      2.501549
  C      -9.359342      0.289296     10.622509
  C      -9.318543     -1.076870      9.938111
  C      -8.149837     -1.175214      8.978040
  O      -8.176911     -2.495207      8.379298
  C      -7.191203     -2.734073      7.466421
  O      -6.338076     -1.905303      7.155325
  N      -7.302552     -3.996477      6.980226
  C      -6.396788     -4.567647      5.999250
  C      -6.892718     -4.562302      4.524028
  C      -8.183307     -5.414599      4.446432
  C      -9.021631     -5.101271      3.204899
  C      -9.604137     -3.674620      3.293858
  C      -8.718952     -2.766349      4.166467
  C      -7.239272     -3.129363      4.024514
  C      -2.797753      1.812697     10.429392
  C      -3.077809      0.925046      9.217672
  C      -1.955315     -0.068964      8.984044
  O      -2.317296     -0.872417      7.843559
  C      -1.411691     -1.841478      7.493769
  O      -0.344240     -2.017075      8.079216
  N      -1.892510     -2.548956      6.441535
  C      -1.116613     -3.589065      5.810129
  C      -1.641058     -5.051741      5.883419
  C      -2.265879     -5.331640      7.266078
  C      -1.280735     -5.251916      8.444615
  C       0.090943     -5.895147      8.131496
  C       0.030044     -6.779428      6.885548
  C      -0.370719     -5.955215      5.658397
  H      -2.725261      4.181211     -0.630946
  H      -1.573054      3.182963     -1.546130
  H      -2.288705      2.562690     -0.043761
  H      -3.396913      1.532092     -2.083033
  H      -3.829226      3.143194     -2.661249
  H      -5.763511      2.068930     -1.599886
  H      -5.260889      3.497881     -0.637292
  H      -4.421832      0.346259      2.048858
  H      -5.102709     -2.150203      0.585097
  H      -5.041933     -1.970182      2.356803
  H      -2.910869     -2.643064     -0.705132
  H      -2.705755     -0.973995     -0.257117
  H      -0.510440     -2.166584     -0.907962
  H      -0.672376     -3.096796      0.582269
  H       0.576114     -1.332742      1.459283
  H       0.030567     -0.179803      0.239537
  H      -1.948641      0.369791      1.418616
  H      -0.807605      0.124480      2.734239
  H      -1.595275     -2.240640      2.988272
  H      -2.866899     -1.069757      3.294484
  H      -9.460329      1.101412      9.886977
  H      -8.440811      0.473710     11.199726
  H     -10.209176      0.356708     11.315113
  H     -10.254691     -1.253770      9.384887
  H      -9.235151     -1.877012     10.690672
  H      -7.188171     -1.036489      9.496560
  H      -8.215272     -0.418125      8.181587
  H      -8.057678     -4.558894      7.357380
  H      -6.189002     -5.610578      6.288327
  H      -5.452109     -4.016636      6.057766
  H      -7.951181     -6.484502      4.534700
  H      -8.792922     -5.173722      5.332246
  H      -9.826924     -5.841640      3.086268
  H      -8.390550     -5.185297      2.305543
  H      -9.692516     -3.250262      2.281817
  H     -10.623754     -3.707915      3.708757
  H      -9.018404     -2.847212      5.222700
  H      -8.866241     -1.711921      3.888707
  H      -6.619751     -2.386587      4.537436
  H      -6.961066     -3.083542      2.960512
  H      -3.615442      2.528284     10.592895
  H      -1.869951      2.389342     10.295729
  H      -2.688036      1.213600     11.346093
  H      -4.020536      0.371856      9.357268
  H      -3.204295      1.541252      8.313488
  H      -1.810102     -0.721616      9.860217
  H      -0.998851      0.441640      8.787132
  H      -2.741530     -2.173862      5.993023
  H      -0.140496     -3.566250      6.311149
  H      -0.949330     -3.351006      4.745791
  H      -3.094732     -4.624087      7.417166
  H      -2.714827     -6.335718      7.241276
  H      -1.128181     -4.205159      8.737624
  H      -1.744037     -5.754348      9.308047
  H       0.450332     -6.473611      8.995819
  H       0.837700     -5.102234      7.958932
  H      -0.694548     -7.597339      7.045696
  H       1.004350     -7.260558      6.704317
  H      -0.528286     -6.610858      4.790643
  H       0.475034     -5.305573      5.379966
  N      -4.144952     -2.847163      4.452358
  N      -4.258915     -1.742958      5.032080
  H      -5.047580     -1.723990      5.711702
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076707958348
  N      -3.205013     -3.684470      1.802296
  C      -3.113264     -4.658173      0.710470
  C      -2.742888     -6.016515      1.269806
  N      -3.596187     -6.344729      2.431252
  C      -4.968250     -6.705699      2.028779
  C      -5.938229     -6.459999      3.165803
  N      -5.754815     -5.106796      3.712635
  Mo     -3.884892     -4.377503      3.574250
  N      -2.614094     -5.349687      4.797407
  C      -2.986084     -6.780221      4.777735
  C      -2.970316     -7.324837      3.355016
  H      -3.981745     -6.940324      5.231750
  H      -2.289202     -7.386886      5.377563
  H      -3.485719     -8.297651      3.290776
  H      -1.929506     -7.474766      3.037468
  H      -6.947207     -6.598909      2.751028
  H      -5.815078     -7.240639      3.943556
  H      -5.247073     -6.059643      1.184239
  H      -5.014950     -7.757116      1.689350
  H      -2.322222     -4.400889     -0.009868
  H      -4.051862     -4.713572      0.120875
  H      -1.709135     -5.968173      1.637656
  H      -2.803350     -6.803097      0.494091
  C      -2.468898      3.149267     -0.933631
  C      -3.628038      2.560723     -1.736206
  C      -4.941408      2.512377     -0.967633
  O      -4.826794      1.733878      0.248284
  C      -4.923282      0.373601      0.083566
  O      -5.219823     -0.178039     -0.971319
  N      -4.652714     -0.246116      1.260384
  C      -4.553418     -1.683888      1.408513
  C      -3.099939     -2.240001      1.422066
  C      -2.467260     -2.012229      0.031755
  C      -0.945279     -2.159301      0.069328
  C      -0.314123     -0.999482      0.871281
  C      -1.317946     -0.411177      1.877543
  C      -2.218764     -1.495776      2.472934
  C      -9.302542      0.325644     10.628413
  C      -9.271693     -1.042361      9.947070
  C      -8.109022     -1.147873      8.980527
  O      -8.144294     -2.469530      8.385692
  C      -7.164591     -2.714142      7.467903
  O      -6.311883     -1.888191      7.148140
  N      -7.283055     -3.977165      6.985115
  C      -6.382113     -4.554617      6.003314
  C      -6.885933     -4.559940      4.530819
  C      -8.174183     -5.416671      4.465297
  C      -9.018744     -5.115214      3.225013
  C      -9.605024     -3.689608      3.305520
  C      -8.719853     -2.772701      4.168954
  C      -7.239276     -3.131117      4.024355
  C      -2.910127      1.764157     10.469727
  C      -3.165789      0.885427      9.246113
  C      -2.025370     -0.087555      9.010415
  O      -2.365211     -0.882389      7.857407
  C      -1.446185     -1.838525      7.507335
  O      -0.382720     -2.008903      8.101440
  N      -1.911656     -2.542500      6.445956
  C      -1.124517     -3.573444      5.813817
  C      -1.637723     -5.040562      5.878719
  C      -2.261733     -5.332686      7.259356
  C      -1.278705     -5.254453      8.439876
  C       0.098621     -5.883985      8.123859
  C       0.046264     -6.760898      6.872433
  C      -0.359625     -5.932086      5.650081
  H      -2.690989      4.177703     -0.609436
  H      -1.547045      3.176694     -1.531913
  H      -2.266017      2.552387     -0.032602
  H      -3.383742      1.542677     -2.076913
  H      -3.804442      3.160358     -2.645156
  H      -5.745685      2.093370     -1.587828
  H      -5.232139      3.513487     -0.618185
  H      -4.405698      0.343219      2.049157
  H      -5.109217     -2.142895      0.578742
  H      -5.036931     -1.969539      2.350711
  H      -2.934280     -2.656195     -0.724668
  H      -2.715599     -0.987534     -0.282172
  H      -0.533024     -2.195160     -0.950101
  H      -0.687004     -3.120112      0.544268
  H       0.580325     -1.359946      1.403440
  H       0.027806     -0.207517      0.186265
  H      -1.936024      0.355447      1.383926
  H      -0.783910      0.106240      2.689142
  H      -1.582475     -2.254086      2.954931
  H      -2.844437     -1.075080      3.270907
  H      -9.403963      1.136474      9.891544
  H      -8.380002      0.507246     11.200099
  H     -10.148166      0.398569     11.325542
  H     -10.211817     -1.216512      9.399715
  H      -9.187357     -1.841080     10.701047
  H      -7.143828     -1.011347      9.493128
  H      -8.176163     -0.392704      8.182417
  H      -8.036198     -4.537101      7.369876
  H      -6.171688     -5.595308      6.298612
  H      -5.437639     -4.002251      6.053025
  H      -7.938088     -6.485108      4.560305
  H      -8.780858     -5.171579      5.352031
  H      -9.822313     -5.858805      3.115274
  H      -8.391010     -5.204127      2.323776
  H      -9.697610     -3.272717      2.290734
  H     -10.623376     -3.722705      3.723651
  H      -9.015193     -2.847787      5.226782
  H      -8.871932     -1.720651      3.884916
  H      -6.621135     -2.383084      4.531183
  H      -6.964184     -3.090001      2.959343
  H      -3.740849      2.464359     10.634258
  H      -1.990916      2.357284     10.349653
  H      -2.797729      1.157027     11.380753
  H      -4.100343      0.315180      9.371516
  H      -3.295149      1.509458      8.347761
  H      -1.877247     -0.748397      9.879858
  H      -1.075549      0.440607      8.828119
  H      -2.759589     -2.170466      5.993333
  H      -0.150608     -3.545449      6.319082
  H      -0.954824     -3.329260      4.751289
  H      -3.095362     -4.631446      7.413832
  H      -2.704203     -6.339371      7.228003
  H      -1.135033     -4.209033      8.741643
  H      -1.739085     -5.767767      9.298438
  H       0.462398     -6.464642      8.984891
  H       0.838662     -5.083654      7.956769
  H      -0.672018     -7.585423      7.026614
  H       1.024603     -7.233115      6.689361
  H      -0.510532     -6.583194      4.777823
  H       0.481119     -5.273658      5.377161
  N      -4.142112     -2.841076      4.435601
  N      -4.258026     -1.731827      5.005369
  H      -5.037975     -1.713387      5.695095
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076715087516
  N      -3.216216     -3.692880      1.783245
  C      -3.132187     -4.672660      0.696407
  C      -2.755554     -6.026788      1.261234
  N      -3.599568     -6.347487      2.431426
  C      -4.972833     -6.716427      2.040490
  C      -5.936925     -6.464397      3.181004
  N      -5.755518     -5.105610      3.714896
  Mo     -3.887749     -4.373985      3.563333
  N      -2.612167     -5.335197      4.791443
  C      -2.976971     -6.767911      4.777839
  C      -2.964520     -7.318708      3.357840
  H      -3.969468     -6.931642      5.237323
  H      -2.274091     -7.369184      5.376069
  H      -3.474461     -8.294749      3.301223
  H      -1.924477     -7.464453      3.036481
  H      -6.947699     -6.610762      2.773299
  H      -5.806072     -7.237627      3.964797
  H      -5.259032     -6.079038      1.191850
  H      -5.017539     -7.770946      1.710649
  H      -2.347531     -4.418516     -0.031651
  H      -4.075493     -4.732949      0.115166
  H      -1.719009     -5.974886      1.620213
  H      -2.821400     -6.818822      0.491603
  C      -2.421911      3.139402     -0.897561
  C      -3.579841      2.573914     -1.717762
  C      -4.900369      2.530970     -0.961300
  O      -4.803839      1.740912      0.248465
  C      -4.908495      0.382914      0.071554
  O      -5.203390     -0.157484     -0.989366
  N      -4.648248     -0.248073      1.244613
  C      -4.557513     -1.687067      1.383657
  C      -3.106620     -2.250624      1.396215
  C      -2.477591     -2.030426      0.002734
  C      -0.956100     -2.184288      0.034787
  C      -0.317111     -1.024774      0.830986
  C      -1.314365     -0.428627      1.839481
  C      -2.217899     -1.507216      2.441187
  C      -9.224642      0.335200     10.674003
  C      -9.215564     -1.026963      9.981280
  C      -8.061563     -1.137940      9.005098
  O      -8.114163     -2.455447      8.402354
  C      -7.141694     -2.703596      7.478247
  O      -6.285186     -1.881800      7.157501
  N      -7.272681     -3.962968      6.988882
  C      -6.374971     -4.545148      6.006986
  C      -6.883963     -4.557348      4.536657
  C      -8.169574     -5.418379      4.480024
  C      -9.018108     -5.128315      3.239460
  C      -9.607634     -3.703388      3.310331
  C      -8.725844     -2.779130      4.169211
  C      -7.243514     -3.131251      4.026301
  C      -3.037991      1.725266     10.487305
  C      -3.259559      0.855260      9.250718
  C      -2.098454     -0.094209      9.020507
  O      -2.406737     -0.877644      7.851395
  C      -1.476480     -1.826343      7.511451
  O      -0.422964     -1.996202      8.122956
  N      -1.921980     -2.525194      6.438452
  C      -1.126860     -3.552891      5.812204
  C      -1.636471     -5.021510      5.873436
  C      -2.259703     -5.318592      7.253863
  C      -1.277284     -5.244262      8.435951
  C       0.103509     -5.863400      8.116148
  C       0.054825     -6.737513      6.862910
  C      -0.355296     -5.907442      5.642986
  H      -2.635723      4.166009     -0.562370
  H      -1.494546      3.163942     -1.487135
  H      -2.234044      2.528995     -0.002299
  H      -3.343624      1.557513     -2.068731
  H      -3.741250      3.186329     -2.621041
  H      -5.702905      2.125735     -1.592509
  H      -5.184540      3.531274     -0.605294
  H      -4.399630      0.333381      2.038805
  H      -5.114068     -2.138080      0.550167
  H      -5.044530     -1.975407      2.323349
  H      -2.950369     -2.674835     -0.749817
  H      -2.723206     -1.005898     -0.313932
  H      -0.548301     -2.224572     -0.986360
  H      -0.699461     -3.145006      0.511084
  H       0.577955     -1.387501      1.360361
  H       0.025062     -0.236481      0.142410
  H      -1.930938      0.339552      1.346278
  H      -0.774507      0.088370      2.647678
  H      -1.583078     -2.267390      2.922258
  H      -2.838448     -1.081619      3.240595
  H      -9.322325      1.153323      9.944761
  H      -8.295350      0.500772     11.239543
  H     -10.063791      0.412276     11.378588
  H     -10.161969     -1.185043      9.440043
  H      -9.134964     -1.832866     10.727910
  H      -7.091013     -1.014484      9.511089
  H      -8.127052     -0.376913      8.212310
  H      -8.025450     -4.520442      7.377370
  H      -6.163547     -5.584492      6.306395
  H      -5.430262     -3.992869      6.051521
  H      -7.929411     -6.485364      4.581477
  H      -8.775384     -5.170094      5.366662
  H      -9.820061     -5.874799      3.137394
  H      -8.392223     -5.222520      2.337457
  H      -9.699697     -3.292800      2.292804
  H     -10.626681     -3.735941      3.727084
  H      -9.020344     -2.850766      5.227597
  H      -8.882683     -1.729035      3.880409
  H      -6.629523     -2.378526      4.531504
  H      -6.967393     -3.091296      2.961359
  H      -3.883436      2.408884     10.646032
  H      -2.127449      2.335508     10.387230
  H      -2.928720      1.110567     11.393838
  H      -4.185017      0.266218      9.355536
  H      -3.387295      1.486555      8.357295
  H      -1.952967     -0.764787      9.882815
  H      -1.155221      0.453067      8.861396
  H      -2.762196     -2.150619      5.974587
  H      -0.156249     -3.523166      6.324345
  H      -0.950742     -3.307087      4.751045
  H      -3.094398     -4.619060      7.410099
  H      -2.701090     -6.325708      7.219268
  H      -1.139025     -4.200746      8.746855
  H      -1.735483     -5.767824      9.289789
  H       0.472568     -6.443302      8.975165
  H       0.837873     -5.057806      7.949882
  H      -0.659527     -7.565625      7.015790
  H       1.035284     -7.204577      6.678226
  H      -0.504280     -6.556561      4.769482
  H       0.482528     -5.245288      5.371210
  N      -4.147726     -2.830181      4.410105
  N      -4.265556     -1.714708      4.966162
  H      -5.041143     -1.691598      5.661787
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076740626371
  N      -3.224589     -3.702238      1.771579
  C      -3.149974     -4.682618      0.684676
  C      -2.767501     -6.035755      1.248034
  N      -3.600837     -6.354690      2.426457
  C      -4.976523     -6.727894      2.047722
  C      -5.933096     -6.474108      3.194317
  N      -5.751359     -5.112620      3.721404
  Mo     -3.885269     -4.379823      3.557389
  N      -2.605570     -5.337878      4.784477
  C      -2.963935     -6.772469      4.770025
  C      -2.955940     -7.322218      3.349895
  H      -3.953215     -6.941264      5.234629
  H      -2.254983     -7.371624      5.363257
  H      -3.460665     -8.301371      3.295975
  H      -1.916599     -7.462177      3.023384
  H      -6.946317     -6.624776      2.794384
  H      -5.794562     -7.243945      3.980096
  H      -5.270671     -6.094342      1.198789
  H      -5.021369     -7.783735      1.722038
  H      -2.372421     -4.428620     -0.050914
  H      -4.098906     -4.744175      0.112634
  H      -1.727530     -5.982558      1.597126
  H      -2.840009     -6.829311      0.480497
  C      -2.393881      3.147583     -0.837463
  C      -3.552800      2.601282     -1.669840
  C      -4.876807      2.557233     -0.919338
  O      -4.789814      1.751782      0.280827
  C      -4.898833      0.396228      0.086891
  O      -5.193270     -0.130051     -0.981409
  N      -4.644992     -0.249693      1.253179
  C      -4.560592     -1.690730      1.376982
  C      -3.111521     -2.260133      1.385237
  C      -2.486073     -2.040329     -0.009819
  C      -0.964803     -2.196899      0.017558
  C      -0.321371     -1.038219      0.811433
  C      -1.313412     -0.442878      1.825433
  C      -2.216782     -1.520946      2.428407
  C      -9.158438      0.379083     10.677852
  C      -9.160320     -0.986428      9.991155
  C      -8.017778     -1.104146      9.002381
  O      -8.079242     -2.424392      8.406193
  C      -7.117202     -2.678607      7.472776
  O      -6.261824     -1.860451      7.139878
  N      -7.254073     -3.940780      6.992195
  C      -6.360337     -4.532560      6.012180
  C      -6.877179     -4.561167      4.544918
  C      -8.159376     -5.427958      4.503151
  C      -9.015462     -5.153240      3.264374
  C      -9.610008     -3.729894      3.324185
  C      -8.728167     -2.794225      4.170315
  C      -7.245040     -3.140869      4.024016
  C      -3.157707      1.705011     10.457610
  C      -3.348368      0.834883      9.216144
  C      -2.171631     -0.099234      9.002232
  O      -2.451504     -0.882284      7.826067
  C      -1.511741     -1.828131      7.504747
  O      -0.469401     -1.993790      8.136239
  N      -1.932723     -2.525591      6.420822
  C      -1.125973     -3.551928      5.807733
  C      -1.631211     -5.022138      5.867168
  C      -2.254261     -5.320859      7.247400
  C      -1.272561     -5.247908      8.430272
  C       0.110293     -5.861588      8.109374
  C       0.064379     -6.734739      6.855130
  C      -0.347335     -5.904129      5.636050
  H      -2.601737      4.171113     -0.488985
  H      -1.463970      3.173696     -1.422962
  H      -2.213964      2.523694      0.049718
  H      -3.322238      1.587966     -2.033765
  H      -3.706250      3.227047     -2.565121
  H      -5.679431      2.164842     -1.558938
  H      -5.156466      3.555157     -0.552124
  H      -4.396611      0.321377      2.054856
  H      -5.118013     -2.131152      0.538281
  H      -5.050058     -1.986237      2.312918
  H      -2.962726     -2.683253     -0.761239
  H      -2.730745     -1.015253     -0.325141
  H      -0.560025     -2.238158     -1.004693
  H      -0.708832     -3.157919      0.493483
  H       0.576515     -1.401330      1.335845
  H       0.017270     -0.249309      0.121364
  H      -1.930679      0.327158      1.336480
  H      -0.769451      0.071539      2.632389
  H      -1.582200     -2.283626      2.905744
  H      -2.833727     -1.095615      3.230437
  H      -9.261698      1.194165      9.945903
  H      -8.222758      0.544849     11.232809
  H      -9.989801      0.461592     11.390972
  H     -10.113133     -1.145012      9.461399
  H      -9.072948     -1.789078     10.740574
  H      -7.041494     -0.980109      9.496838
  H      -8.090724     -0.346663      8.207018
  H      -8.003236     -4.495563      7.391842
  H      -6.144876     -5.568151      6.321880
  H      -5.416880     -3.977449      6.045803
  H      -7.913917     -6.492859      4.613324
  H      -8.761675     -5.174391      5.390602
  H      -9.814799     -5.903868      3.173383
  H      -8.393648     -5.253391      2.360306
  H      -9.707810     -3.329537      2.303236
  H     -10.627049     -3.762003      3.745429
  H      -9.017325     -2.857553      5.230659
  H      -8.890982     -1.747395      3.872935
  H      -6.632915     -2.381084      4.520850
  H      -6.972728     -3.108009      2.957866
  H      -4.014423      2.377231     10.604213
  H      -2.253979      2.327225     10.372602
  H      -3.054277      1.089948     11.364496
  H      -4.267386      0.233273      9.304528
  H      -3.470356      1.466716      8.322160
  H      -2.031809     -0.770969      9.864762
  H      -1.232856      0.460527      8.860375
  H      -2.762996     -2.150353      5.940618
  H      -0.161600     -3.517994      6.330933
  H      -0.938609     -3.308118      4.748306
  H      -3.088946     -4.621425      7.404218
  H      -2.695470     -6.327724      7.212142
  H      -1.137785     -4.205286      8.745579
  H      -1.729550     -5.776526      9.281493
  H       0.481741     -6.440992      8.967886
  H       0.841666     -5.052917      7.943531
  H      -0.648463     -7.564551      7.006841
  H       1.045943     -7.199341      6.670209
  H      -0.494590     -6.552451      4.761061
  H       0.488869     -5.238763      5.365853
  N      -4.142149     -2.832382      4.398255
  N      -4.260954     -1.711432      4.943533
  H      -5.016162     -1.692534      5.660925
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076755480096
  N      -3.225698     -3.704118      1.763300
  C      -3.149486     -4.686200      0.678161
  C      -2.765943     -6.037851      1.244149
  N      -3.599520     -6.354944      2.422912
  C      -4.974761     -6.730460      2.044202
  C      -5.932286     -6.475614      3.189816
  N      -5.752726     -5.112617      3.714303
  Mo     -3.887311     -4.378722      3.550179
  N      -2.608624     -5.332606      4.781676
  C      -2.964337     -6.767987      4.767961
  C      -2.953570     -7.319554      3.348590
  H      -3.954018     -6.937768      5.231243
  H      -2.255385     -7.365538      5.362774
  H      -3.455789     -8.300050      3.295521
  H      -1.913522     -7.457358      3.023491
  H      -6.945033     -6.629124      2.790066
  H      -5.792329     -7.243410      3.977282
  H      -5.269040     -6.098845      1.193888
  H      -5.018125     -7.787010      1.720599
  H      -2.372109     -4.432480     -0.057707
  H      -4.098183     -4.749922      0.105980
  H      -1.726192     -5.982971      1.593599
  H      -2.837424     -6.833055      0.478230
  C      -2.385151      3.135078     -0.863305
  C      -3.545297      2.592725     -1.696453
  C      -4.869581      2.551452     -0.946275
  O      -4.785384      1.747495      0.255029
  C      -4.893794      0.391681      0.062621
  O      -5.183216     -0.135902     -1.006414
  N      -4.645223     -0.252848      1.230843
  C      -4.560693     -1.693711      1.357035
  C      -3.111408     -2.262821      1.374755
  C      -2.478762     -2.045799     -0.017519
  C      -0.957459     -2.201259      0.017801
  C      -0.318661     -1.040832      0.812990
  C      -1.315997     -0.444161      1.821067
  C      -2.222168     -1.521346      2.421172
  C      -9.060634      0.388005     10.707856
  C      -9.086357     -0.974765     10.016333
  C      -7.956644     -1.102039      9.014096
  O      -8.039632     -2.419421      8.414295
  C      -7.088358     -2.681608      7.472242
  O      -6.225319     -1.872685      7.136629
  N      -7.241859     -3.940988      6.989432
  C      -6.356456     -4.540678      6.006874
  C      -6.876451     -4.561550      4.540940
  C      -8.162345     -5.422806      4.498156
  C      -9.020932     -5.138370      3.263152
  C      -9.608501     -3.712429      3.330733
  C      -8.720232     -2.784515      4.178627
  C      -7.238969     -3.137090      4.027458
  C      -3.245851      1.668176     10.490835
  C      -3.423161      0.804164      9.243117
  C      -2.233937     -0.112900      9.024186
  O      -2.502077     -0.891459      7.842248
  C      -1.553765     -1.829003      7.520960
  O      -0.513340     -1.990367      8.156652
  N      -1.963155     -2.522497      6.430122
  C      -1.145908     -3.539112      5.814875
  C      -1.638920     -5.013489      5.867629
  C      -2.262801     -5.320647      7.245496
  C      -1.284463     -5.243218      8.431030
  C       0.104732     -5.842606      8.110911
  C       0.068856     -6.713919      6.855110
  C      -0.347280     -5.884028      5.637075
  H      -2.590548      4.158626     -0.513460
  H      -1.455203      3.159440     -1.448781
  H      -2.207027      2.509464      0.022941
  H      -3.317211      1.579266     -2.061510
  H      -3.697067      3.219844     -2.591093
  H      -5.672606      2.160112     -1.586067
  H      -5.147643      3.550263     -0.580345
  H      -4.400166      0.319094      2.032969
  H      -5.112719     -2.135297      0.515382
  H      -5.055827     -1.988249      2.290205
  H      -2.951176     -2.690875     -0.769913
  H      -2.722644     -1.021642     -0.336417
  H      -0.547655     -2.243951     -1.002429
  H      -0.702999     -3.161283      0.496527
  H       0.576798     -1.402581      1.342448
  H       0.022990     -0.252906      0.123344
  H      -1.931053      0.324799      1.327863
  H      -0.776166      0.071766      2.629892
  H      -1.590007     -2.282971      2.903280
  H      -2.843632     -1.094693      3.218995
  H      -9.163146      1.206954      9.980134
  H      -8.116550      0.540936     11.252210
  H      -9.882599      0.477376     11.431033
  H     -10.047056     -1.120237      9.497175
  H      -8.999663     -1.781163     10.761759
  H      -6.973291     -0.990553      9.497565
  H      -8.030083     -0.341148      8.221992
  H      -7.994471     -4.488952      7.391902
  H      -6.149978     -5.578710      6.314611
  H      -5.407697     -3.994679      6.039365
  H      -7.921059     -6.489260      4.602593
  H      -8.761348     -5.171166      5.388385
  H      -9.824008     -5.884931      3.171461
  H      -8.402568     -5.237315      2.356655
  H      -9.706859     -3.307147      2.311750
  H     -10.624680     -3.741441      3.754278
  H      -9.007077     -2.851150      5.239418
  H      -8.879108     -1.735675      3.886140
  H      -6.622457     -2.382350      4.527050
  H      -6.968367     -3.100201      2.961006
  H      -4.111475      2.328178     10.640467
  H      -2.350142      2.302780     10.412078
  H      -3.136241      1.048227     11.393688
  H      -4.334200      0.189747      9.326288
  H      -3.552561      1.440306      8.353250
  H      -2.086138     -0.788707      9.882119
  H      -1.302478      0.460141      8.887059
  H      -2.794072     -2.150933      5.948490
  H      -0.183176     -3.499435      6.340675
  H      -0.958192     -3.289398      4.756897
  H      -3.103211     -4.628035      7.401834
  H      -2.696171     -6.330787      7.206717
  H      -1.160194     -4.200614      8.751101
  H      -1.738465     -5.779994      9.278767
  H       0.480732     -6.419671      8.969021
  H       0.828351     -5.026530      7.947274
  H      -0.637273     -7.550031      7.003871
  H       1.054682     -7.169791      6.671260
  H      -0.487168     -6.531073      4.759997
  H       0.483892     -5.210860      5.370621
  N      -4.146859     -2.829210      4.386451
  N      -4.267213     -1.706712      4.928041
  H      -5.019705     -1.687361      5.648292
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076778479199
  N      -3.228529     -3.705610      1.751826
  C      -3.157763     -4.690228      0.668832
  C      -2.770964     -6.039924      1.236922
  N      -3.599238     -6.352975      2.420414
  C      -4.975234     -6.732195      2.047706
  C      -5.929678     -6.474394      3.195120
  N      -5.751369     -5.108761      3.713173
  Mo     -3.887002     -4.373941      3.542834
  N      -2.608485     -5.323118      4.778915
  C      -2.959512     -6.759843      4.765674
  C      -2.948221     -7.312994      3.347084
  H      -3.948074     -6.932514      5.230176
  H      -2.247910     -7.355015      5.359771
  H      -3.445866     -8.295962      3.296315
  H      -1.907967     -7.446435      3.020986
  H      -6.943399     -6.631797      2.799278
  H      -5.785448     -7.238346      3.985434
  H      -5.273083     -6.104528      1.195743
  H      -5.017740     -7.790127      1.728588
  H      -2.384287     -4.438192     -0.071585
  H      -4.109336     -4.755848      0.101699
  H      -1.729658     -5.983510      1.581363
  H      -2.845772     -6.837748      0.474082
  C      -2.354746      3.126783     -0.867078
  C      -3.526556      2.601895     -1.695032
  C      -4.845473      2.568910     -0.935046
  O      -4.760058      1.759696      0.262520
  C      -4.879616      0.405412      0.065963
  O      -5.178821     -0.116122     -1.003291
  N      -4.628996     -0.244925      1.230445
  C      -4.553767     -1.686605      1.352182
  C      -3.108210     -2.265729      1.360067
  C      -2.485971     -2.055042     -0.037936
  C      -0.965689     -2.221267     -0.015915
  C      -0.312123     -1.063703      0.771162
  C      -1.296206     -0.458948      1.787417
  C      -2.204415     -1.528842      2.397234
  C      -8.977632      0.397985     10.744974
  C      -9.020237     -0.963106     10.050996
  C      -7.906113     -1.093164      9.031962
  O      -8.002554     -2.409140      8.430897
  C      -7.062322     -2.673042      7.478424
  O      -6.200928     -1.865743      7.134951
  N      -7.225343     -3.930220      6.993162
  C      -6.345342     -4.532491      6.007214
  C      -6.872716     -4.558849      4.544077
  C      -8.154985     -5.425530      4.509686
  C      -9.018405     -5.150905      3.275900
  C      -9.611535     -3.727021      3.337912
  C      -8.726193     -2.791887      4.180738
  C      -7.243350     -3.137279      4.028305
  C      -3.369202      1.630087     10.499545
  C      -3.514644      0.775160      9.241587
  C      -2.307393     -0.120065      9.030045
  O      -2.547634     -0.890885      7.837175
  C      -1.589044     -1.821848      7.527004
  O      -0.559852     -1.983183      8.180530
  N      -1.978130     -2.512180      6.426635
  C      -1.152037     -3.526900      5.820630
  C      -1.642622     -5.002534      5.868452
  C      -2.270424     -5.313507      7.243976
  C      -1.296217     -5.239149      8.433455
  C       0.096225     -5.831482      8.114782
  C       0.066128     -6.701107      6.857705
  C      -0.348678     -5.870025      5.640161
  H      -2.547230      4.149746     -0.508351
  H      -1.429165      3.145949     -1.459524
  H      -2.176417      2.492907      0.013187
  H      -3.311458      1.588762     -2.068670
  H      -3.678817      3.236596     -2.584230
  H      -5.656660      2.187767     -1.570662
  H      -5.111863      3.568587     -0.563034
  H      -4.375012      0.322410      2.033085
  H      -5.113265     -2.121949      0.512272
  H      -5.046113     -1.980102      2.287208
  H      -2.969542     -2.697801     -0.785183
  H      -2.725778     -1.029689     -0.356168
  H      -0.565354     -2.268677     -1.039676
  H      -0.713491     -3.182179      0.462362
  H       0.586081     -1.430165      1.292578
  H       0.027661     -0.279111      0.076913
  H      -1.910536      0.313522      1.298859
  H      -0.745497      0.054270      2.590584
  H      -1.573202     -2.294421      2.874476
  H      -2.815620     -1.096671      3.199875
  H      -9.087263      1.218977     10.020622
  H      -8.024733      0.545334     11.275290
  H      -9.788134      0.489651     11.480645
  H      -9.989228     -1.102872      9.545932
  H      -8.926209     -1.771569     10.793302
  H      -6.915249     -0.986221      9.501037
  H      -7.988069     -0.330481      8.242347
  H      -7.974290     -4.477709      7.403034
  H      -6.136069     -5.569240      6.317344
  H      -5.396798     -3.985649      6.032876
  H      -7.908513     -6.490412      4.618070
  H      -8.752446     -5.172790      5.400747
  H      -9.818577     -5.901296      3.190545
  H      -8.402245     -5.251978      2.368091
  H      -9.712692     -3.326588      2.317314
  H     -10.627122     -3.758130      3.762730
  H      -9.010711     -2.856259      5.242284
  H      -8.890930     -1.744912      3.884877
  H      -6.630368     -2.378210      4.525447
  H      -6.974013     -3.101087      2.961503
  H      -4.247961      2.274081     10.642809
  H      -2.483174      2.280272     10.439632
  H      -3.262066      1.003633     11.398222
  H      -4.416291      0.144757      9.306525
  H      -3.642939      1.417146      8.355804
  H      -2.159794     -0.801727      9.883245
  H      -1.383619      0.469246      8.910606
  H      -2.800095     -2.138550      5.931983
  H      -0.194556     -3.485663      6.356236
  H      -0.954366     -3.276386      4.764594
  H      -3.111897     -4.621862      7.399162
  H      -2.703030     -6.323747      7.201366
  H      -1.176875     -4.198133      8.760269
  H      -1.751095     -5.783032      9.276232
  H       0.473475     -6.407741      8.972783
  H       0.816311     -5.011951      7.953333
  H      -0.638317     -7.539033      7.003483
  H       1.053582     -7.154277      6.675688
  H      -0.485232     -6.515445      4.761477
  H       0.481762     -5.194817      5.377181
  N      -4.148055     -2.820524      4.371059
  N      -4.271724     -1.693922      4.903197
  H      -5.021604     -1.672783      5.626456
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076792805862
  N      -3.224485     -3.707887      1.742231
  C      -3.157791     -4.695352      0.661668
  C      -2.770973     -6.043712      1.232645
  N      -3.596739     -6.351382      2.419279
  C      -4.974024     -6.730460      2.050634
  C      -5.926269     -6.468463      3.198925
  N      -5.746422     -5.101181      3.712230
  Mo     -3.881474     -4.369306      3.537022
  N      -2.606373     -5.316969      4.778557
  C      -2.956317     -6.754090      4.765386
  C      -2.944336     -7.308702      3.347549
  H      -3.944733     -6.927007      5.230081
  H      -2.244183     -7.348697      5.359480
  H      -3.439814     -8.292921      3.298228
  H      -1.903743     -7.440243      3.021785
  H      -6.940953     -6.626821      2.805619
  H      -5.780641     -7.229780      3.991478
  H      -5.272624     -6.104972      1.197343
  H      -5.018068     -7.789338      1.734878
  H      -2.386666     -4.446096     -0.081945
  H      -4.111288     -4.761834      0.097783
  H      -1.728685     -5.987399      1.574154
  H      -2.848898     -6.844039      0.472746
  C      -2.355580      3.121141     -0.890482
  C      -3.534209      2.602610     -1.712957
  C      -4.848076      2.568713     -0.944214
  O      -4.756435      1.758086      0.251819
  C      -4.875241      0.403899      0.054143
  O      -5.176504     -0.116564     -1.015114
  N      -4.623788     -0.247501      1.217821
  C      -4.548857     -1.689326      1.338475
  C      -3.103340     -2.269026      1.347317
  C      -2.482275     -2.059563     -0.051464
  C      -0.961934     -2.224984     -0.031004
  C      -0.308293     -1.066019      0.753937
  C      -1.291359     -0.461311      1.771310
  C      -2.198482     -1.531004      2.382917
  C      -8.896541      0.430116     10.762917
  C      -8.954716     -0.932660     10.073284
  C      -7.857855     -1.067897      9.036545
  O      -7.965909     -2.385106      8.439789
  C      -7.035748     -2.653620      7.478823
  O      -6.176199     -1.848638      7.125497
  N      -7.208521     -3.909539      6.993563
  C      -6.332801     -4.516759      6.006575
  C      -6.865336     -4.549658      4.545516
  C      -8.145618     -5.419192      4.518667
  C      -9.011126     -5.154377      3.284313
  C      -9.607336     -3.731456      3.338035
  C      -8.724550     -2.789879      4.176285
  C      -7.240516     -3.130826      4.025458
  C      -3.479884      1.563637     10.537169
  C      -3.595260      0.724818      9.265464
  C      -2.367055     -0.140608      9.050408
  O      -2.583416     -0.900436      7.846003
  C      -1.615544     -1.823956      7.541809
  O      -0.594853     -1.985697      8.208351
  N      -1.987598     -2.508494      6.431972
  C      -1.155143     -3.520785      5.831064
  C      -1.643927     -4.997632      5.871684
  C      -2.275213     -5.315249      7.244340
  C      -1.304764     -5.248538      8.437659
  C       0.090651     -5.832779      8.118219
  C       0.065333     -6.697731      6.857885
  C      -0.348307     -5.862195      5.642964
  H      -2.543778      4.142383     -0.524666
  H      -1.434236      3.141832     -1.489461
  H      -2.172325      2.481921     -0.015215
  H      -3.323603      1.591032     -2.093241
  H      -3.691561      3.242160     -2.597766
  H      -5.663664      2.189444     -1.575491
  H      -5.111492      3.568085     -0.569054
  H      -4.368807      0.318735      2.020920
  H      -5.107095     -2.123516      0.497102
  H      -5.042988     -1.983539      2.272324
  H      -2.966586     -2.702949     -0.797678
  H      -2.722916     -1.034500     -0.370083
  H      -0.562757     -2.273257     -1.055172
  H      -0.708565     -3.185198      0.448081
  H       0.591357     -1.430892      1.274056
  H       0.029272     -0.281654      0.058279
  H      -1.906860      0.310471      1.283257
  H      -0.739781      0.052689      2.573400
  H      -1.566746     -2.296107      2.860115
  H      -2.809300     -1.098382      3.185520
  H      -9.016596      1.249565     10.038391
  H      -7.934082      0.576369     11.276128
  H      -9.693941      0.525831     11.512263
  H      -9.932407     -1.070962      9.584848
  H      -8.850458     -1.739513     10.816025
  H      -6.859304     -0.961559      9.489058
  H      -7.950823     -0.306823      8.246547
  H      -7.954041     -4.455719      7.411405
  H      -6.122395     -5.552106      6.320809
  H      -5.383948     -3.969964      6.026152
  H      -7.896396     -6.482818      4.632998
  H      -8.742277     -5.162683      5.409266
  H      -9.809550     -5.907241      3.204763
  H      -8.395673     -5.259717      2.376475
  H      -9.708838     -3.336896      2.315160
  H     -10.623108     -3.762307      3.762508
  H      -9.008755     -2.850341      5.238191
  H      -8.892706     -1.744766      3.875753
  H      -6.630639     -2.368214      4.520783
  H      -6.970387     -3.096731      2.958721
  H      -4.374467      2.185100     10.682250
  H      -2.608838      2.235165     10.495507
  H      -3.366227      0.926143     11.427281
  H      -4.482775      0.073305      9.313579
  H      -3.731453      1.376704      8.388095
  H      -2.209892     -0.830339      9.895327
  H      -1.455607      0.470149      8.944467
  H      -2.801372     -2.131151      5.927299
  H      -0.201732     -3.479861      6.373838
  H      -0.950283     -3.267315      4.777301
  H      -3.116752     -4.623966      7.400591
  H      -2.708296     -6.324912      7.195499
  H      -1.190256     -4.210454      8.774855
  H      -1.760262     -5.802648      9.273426
  H       0.469834     -6.410201      8.974645
  H       0.806999     -5.009200      7.960147
  H      -0.637993     -7.537477      6.998934
  H       1.053974     -7.148314      6.676195
  H      -0.482487     -6.503935      4.761109
  H       0.481688     -5.184419      5.384689
  N      -4.140167     -2.811021      4.356707
  N      -4.263528     -1.679710      4.878711
  H      -5.012585     -1.653823      5.602763
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076803536773
  N      -3.210660     -3.698302      1.755448
  C      -3.138160     -4.683287      0.673126
  C      -2.758176     -6.034064      1.242958
  N      -3.592893     -6.343427      2.422862
  C      -4.969157     -6.715944      2.044071
  C      -5.927146     -6.455975      3.187864
  N      -5.745722     -5.091592      3.708235
  Mo     -3.877728     -4.364357      3.545367
  N      -2.611170     -5.319916      4.789088
  C      -2.965994     -6.755566      4.771259
  C      -2.949666     -7.306357      3.351774
  H      -3.957053     -6.925924      5.231297
  H      -2.258391     -7.354075      5.366930
  H      -3.448970     -8.288251      3.296972
  H      -1.908024     -7.441146      3.030883
  H      -6.940103     -6.609206      2.788055
  H      -5.788561     -7.221218      3.977885
  H      -5.259852     -6.084811      1.192318
  H      -5.015154     -7.773075      1.722881
  H      -2.361549     -4.433571     -0.064575
  H      -4.087619     -4.746406      0.102130
  H      -1.718443     -5.980787      1.592500
  H      -2.832128     -6.832009      0.480235
  C      -2.393392      3.104066     -0.970389
  C      -3.583056      2.574116     -1.769339
  C      -4.884328      2.543053     -0.979759
  O      -4.772160      1.747369      0.224335
  C      -4.886120      0.390575      0.043939
  O      -5.191347     -0.143933     -1.017233
  N      -4.624484     -0.246349      1.213404
  C      -4.541306     -1.686454      1.347688
  C      -3.093178     -2.258987      1.361805
  C      -2.468133     -2.045930     -0.034755
  C      -0.947291     -2.206339     -0.009793
  C      -0.299715     -1.047282      0.780148
  C      -1.289062     -0.445105      1.792832
  C      -2.195608     -1.517253      2.401042
  C      -8.924425      0.412921     10.767010
  C      -8.978663     -0.949998     10.077735
  C      -7.888092     -1.077234      9.033512
  O      -7.990395     -2.394496      8.435797
  C      -7.058018     -2.658196      7.475593
  O      -6.199763     -1.850101      7.126325
  N      -7.226247     -3.913398      6.986376
  C      -6.344466     -4.515944      6.001828
  C      -6.867531     -4.539820      4.537391
  C      -8.151383     -5.403451      4.498474
  C      -9.007980     -5.129162      3.260064
  C      -9.598414     -3.703905      3.316936
  C      -8.717025     -2.770276      4.165534
  C      -7.233608     -3.116736      4.022266
  C      -3.427105      1.546613     10.570572
  C      -3.551673      0.715160      9.295195
  C      -2.320894     -0.140884      9.059516
  O      -2.551168     -0.901135      7.857527
  C      -1.590459     -1.830557      7.547855
  O      -0.565055     -1.995652      8.206195
  N      -1.973320     -2.514418      6.441114
  C      -1.149102     -3.531586      5.836843
  C      -1.645691     -5.005944      5.880592
  C      -2.277083     -5.318177      7.254599
  C      -1.304706     -5.254528      8.446937
  C       0.088602     -5.841811      8.125179
  C       0.057199     -6.711533      6.868162
  C      -0.355862     -5.878655      5.651253
  H      -2.579696      4.127533     -0.609695
  H      -1.482231      3.123072     -1.584492
  H      -2.193354      2.472586     -0.093311
  H      -3.374788      1.560130     -2.144466
  H      -3.757366      3.205662     -2.656639
  H      -5.707817      2.153077     -1.594075
  H      -5.146345      3.545728     -0.612378
  H      -4.366815      0.329427      2.008771
  H      -5.096705     -2.130349      0.509604
  H      -5.034493     -1.975649      2.283727
  H      -2.947919     -2.689836     -0.783458
  H      -2.710877     -1.021002     -0.352435
  H      -0.544973     -2.250583     -1.032958
  H      -0.692063     -3.166961      0.467524
  H       0.597381     -1.411514      1.304967
  H       0.040774     -0.261589      0.087585
  H      -1.904641      0.324771      1.301704
  H      -0.742413      0.070872      2.597069
  H      -1.563681     -2.279675      2.881963
  H      -2.811739     -1.086141      3.200390
  H      -9.057365      1.231473     10.043631
  H      -7.958220      0.566433     11.271068
  H      -9.715626      0.502526     11.523758
  H      -9.958926     -1.094748      9.596518
  H      -8.863492     -1.756117     10.819660
  H      -6.887500     -0.963884      9.479276
  H      -7.991443     -0.316118      8.244668
  H      -7.971311     -4.463122      7.400219
  H      -6.137418     -5.553271      6.311647
  H      -5.395127     -3.970435      6.030490
  H      -7.907995     -6.468825      4.609579
  H      -8.752005     -5.147741      5.386651
  H      -9.809052     -5.878343      3.172460
  H      -8.387668     -5.233073      2.355375
  H      -9.691687     -3.303890      2.295399
  H     -10.616914     -3.732468      3.734863
  H      -9.008324     -2.834851      5.225319
  H      -8.878863     -1.722895      3.869243
  H      -6.623782     -2.359355      4.525700
  H      -6.956655     -3.078570      2.957346
  H      -4.324785      2.160006     10.730465
  H      -2.562290      2.226056     10.524283
  H      -3.298249      0.903873     11.455032
  H      -4.433590      0.057012      9.351184
  H      -3.704443      1.370978      8.423434
  H      -2.145116     -0.830804      9.900638
  H      -1.415519      0.476359      8.939224
  H      -2.787128     -2.133036      5.939248
  H      -0.192797     -3.495242      6.374749
  H      -0.948442     -3.279767      4.781853
  H      -3.114861     -4.622393      7.410535
  H      -2.715480     -6.325797      7.208000
  H      -1.187150     -4.216905      8.784666
  H      -1.760439     -5.808527      9.282827
  H       0.469530     -6.416241      8.982696
  H       0.805769     -5.020022      7.961342
  H      -0.649132     -7.548057      7.014159
  H       1.043508     -7.166693      6.685722
  H      -0.496655     -6.523089      4.772507
  H       0.476971     -5.206492      5.387670
  N      -4.134796     -2.808968      4.371437
  N      -4.252440     -1.681551      4.902236
  H      -5.008362     -1.655014      5.619158
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076805999585
  N      -3.209456     -3.694974      1.748973
  C      -3.141121     -4.682436      0.668883
  C      -2.760868     -6.032028      1.241122
  N      -3.591948     -6.337272      2.424720
  C      -4.969447     -6.710803      2.051425
  C      -5.924285     -6.447109      3.196902
  N      -5.741937     -5.080539      3.711262
  Mo     -3.873771     -4.355293      3.543018
  N      -2.608913     -5.309132      4.789957
  C      -2.960832     -6.745602      4.772932
  C      -2.945862     -7.297663      3.354022
  H      -3.950650     -6.917542      5.235051
  H      -2.250841     -7.342542      5.367344
  H      -3.443117     -8.280667      3.301150
  H      -1.904397     -7.430542      3.031865
  H      -6.938110     -6.602103      2.800312
  H      -5.783425     -7.209360      3.989379
  H      -5.262369     -6.082105      1.198652
  H      -5.016514     -7.768894      1.733644
  H      -2.366308     -4.435188     -0.071639
  H      -4.092101     -4.745879      0.100464
  H      -1.720092     -5.978501      1.587443
  H      -2.837696     -6.832153      0.481031
  C      -2.383463      3.072895     -1.037704
  C      -3.584663      2.547470     -1.822283
  C      -4.878167      2.530245     -1.019950
  O      -4.759429      1.744263      0.189674
  C      -4.882289      0.386814      0.021889
  O      -5.195412     -0.155319     -1.033102
  N      -4.614514     -0.241609      1.194478
  C      -4.535324     -1.680920      1.338433
  C      -3.088969     -2.257629      1.350032
  C      -2.468921     -2.052690     -0.050079
  C      -0.948552     -2.218382     -0.031153
  C      -0.293350     -1.058907      0.751857
  C      -1.276484     -0.448512      1.765544
  C      -2.184595     -1.514563      2.382381
  C      -8.864926      0.434306     10.792177
  C      -8.931681     -0.928502     10.103875
  C      -7.859451     -1.054648      9.040901
  O      -7.970741     -2.371352      8.443199
  C      -7.047696     -2.635919      7.474182
  O      -6.188216     -1.830750      7.121376
  N      -7.220904     -3.891198      6.986427
  C      -6.339245     -4.498092      6.004096
  C      -6.862139     -4.524088      4.539969
  C      -8.148769     -5.383521      4.503479
  C      -9.006517     -5.107677      3.266071
  C      -9.591656     -3.680120      3.321749
  C      -8.705983     -2.748779      4.168224
  C      -7.224034     -3.100258      4.023492
  C      -3.544568      1.429730     10.656889
  C      -3.640904      0.626456      9.361450
  C      -2.380450     -0.177769      9.101536
  O      -2.591339     -0.922003      7.885917
  C      -1.618704     -1.836964      7.570374
  O      -0.595671     -2.000230      8.232660
  N      -1.988275     -2.509784      6.452378
  C      -1.155558     -3.516207      5.842421
  C      -1.642626     -4.993681      5.880459
  C      -2.269291     -5.313099      7.255186
  C      -1.294827     -5.247090      8.446253
  C       0.103942     -5.816668      8.117650
  C       0.076353     -6.687218      6.861021
  C      -0.348117     -5.857803      5.645691
  H      -2.559457      4.098861     -0.678915
  H      -1.478789      3.083627     -1.661358
  H      -2.178222      2.443290     -0.160331
  H      -3.387210      1.530382     -2.194660
  H      -3.763698      3.176347     -2.710529
  H      -5.709714      2.140001     -1.623022
  H      -5.130813      3.537496     -0.658587
  H      -4.348373      0.339051      1.983480
  H      -5.094897     -2.128280      0.505061
  H      -5.026245     -1.962659      2.277910
  H      -2.954250     -2.697947     -0.794084
  H      -2.709293     -1.028082     -0.370594
  H      -0.550964     -2.267598     -1.055952
  H      -0.694592     -3.178243      0.448372
  H       0.603952     -1.424781      1.275046
  H       0.048037     -0.277457      0.055081
  H      -1.891115      0.321566      1.273149
  H      -0.724712      0.069136      2.565192
  H      -1.553690     -2.277195      2.864556
  H      -2.796155     -1.077420      3.181967
  H      -9.012998      1.252772     10.071672
  H      -7.888886      0.588606     11.276639
  H      -9.640875      0.523167     11.564667
  H      -9.920384     -1.073207      9.640336
  H      -8.803140     -1.734576     10.843625
  H      -6.851534     -0.940679      9.469500
  H      -7.976576     -0.292779      8.254550
  H      -7.962534     -4.440850      7.406390
  H      -6.134284     -5.534994      6.316650
  H      -5.389113     -3.954106      6.031567
  H      -7.908931     -6.449654      4.615589
  H      -8.746886     -5.124477      5.392374
  H      -9.810377     -5.854183      3.180912
  H      -8.388275     -5.214987      2.360461
  H      -9.684267     -3.281032      2.299825
  H     -10.609816     -3.704191      3.740644
  H      -8.995931     -2.811386      5.228541
  H      -8.864696     -1.701084      3.871232
  H      -6.611810     -2.344467      4.526564
  H      -6.947458     -3.063636      2.958442
  H      -4.465019      2.003625     10.833823
  H      -2.707266      2.143780     10.627252
  H      -3.388692      0.770256     11.524575
  H      -4.497124     -0.065904      9.403138
  H      -3.821988      1.297084      8.506536
  H      -2.173234     -0.877438      9.927167
  H      -1.499160      0.474878      8.987734
  H      -2.799897     -2.127478      5.947828
  H      -0.199240     -3.476072      6.380287
  H      -0.957693     -3.257251      4.788564
  H      -3.110699     -4.622452      7.414507
  H      -2.702086     -6.322986      7.207214
  H      -1.187881     -4.210657      8.791404
  H      -1.742562     -5.812658      9.278795
  H       0.496368     -6.385395      8.973653
  H       0.809822     -4.986087      7.949450
  H      -0.622178     -7.529790      7.009840
  H       1.065931     -7.133771      6.675082
  H      -0.488676     -6.503200      4.767770
  H       0.478754     -5.179931      5.378329
  N      -4.128957     -2.797285      4.364842
  N      -4.244712     -1.667979      4.891959
  H      -4.993516     -1.642191      5.616462
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076830259101
  N      -3.209705     -3.692699      1.755682
  C      -3.137801     -4.679179      0.674636
  C      -2.759942     -6.029833      1.246275
  N      -3.594044     -6.337438      2.427204
  C      -4.971267     -6.708580      2.050919
  C      -5.927335     -6.446302      3.195812
  N      -5.743849     -5.081305      3.713440
  Mo     -3.875249     -4.356229      3.547715
  N      -2.610166     -5.313265      4.791321
  C      -2.965677     -6.748707      4.775101
  C      -2.951269     -7.300706      3.356007
  H      -3.956253     -6.918038      5.236541
  H      -2.257677     -7.346842      5.370597
  H      -3.451935     -8.281983      3.302017
  H      -1.909898     -7.436983      3.034534
  H      -6.940816     -6.598597      2.797337
  H      -5.789193     -7.210850      3.986651
  H      -5.262688     -6.077652      1.199189
  H      -5.019255     -7.765890      1.730570
  H      -2.359847     -4.431633     -0.062768
  H      -4.086722     -4.741357      0.102428
  H      -1.720012     -5.977198      1.595591
  H      -2.834772     -6.828563      0.484453
  C      -2.399047      3.082508     -1.041000
  C      -3.589691      2.539553     -1.829903
  C      -4.888939      2.516692     -1.036810
  O      -4.771490      1.737060      0.177402
  C      -4.888308      0.378308      0.015560
  O      -5.197701     -0.170356     -1.037265
  N      -4.621190     -0.243413      1.191933
  C      -4.538805     -1.682086      1.341901
  C      -3.091176     -2.254576      1.358359
  C      -2.464637     -2.047637     -0.038452
  C      -0.943847     -2.208361     -0.010860
  C      -0.296409     -1.046885      0.775707
  C      -1.287037     -0.439817      1.783954
  C      -2.194721     -1.509268      2.395868
  C      -8.946817      0.437065     10.752687
  C      -8.991663     -0.930599     10.071534
  C      -7.906158     -1.052047      9.021492
  O      -7.999778     -2.372547      8.429253
  C      -7.067233     -2.634334      7.468401
  O      -6.212136     -1.824343      7.116073
  N      -7.228893     -3.893069      6.986029
  C      -6.343816     -4.496448      6.004437
  C      -6.865488     -4.524631      4.539435
  C      -8.151582     -5.385172      4.501920
  C      -9.009401     -5.108585      3.264727
  C      -9.596461     -3.681981      3.322466
  C      -8.709718     -2.749951      4.167176
  C      -7.228109     -3.102089      4.020117
  C      -3.443387      1.440726     10.683903
  C      -3.571053      0.632215      9.394375
  C      -2.317844     -0.174872      9.109223
  O      -2.556528     -0.925788      7.902737
  C      -1.589807     -1.840610      7.569549
  O      -0.554356     -2.002447      8.212789
  N      -1.979587     -2.515843      6.460064
  C      -1.153955     -3.520797      5.837629
  C      -1.639817     -4.998546      5.877866
  C      -2.260584     -5.319573      7.254587
  C      -1.281494     -5.252987      8.441323
  C       0.115679     -5.824150      8.107868
  C       0.083402     -6.692907      6.850168
  C      -0.345729     -5.862279      5.637140
  H      -2.587327      4.109541     -0.691832
  H      -1.489875      3.097314     -1.658436
  H      -2.193602      2.462123     -0.156794
  H      -3.380191      1.521418     -2.192459
  H      -3.767889      3.159775     -2.724491
  H      -5.713163      2.116319     -1.643221
  H      -5.152016      3.523777     -0.682321
  H      -4.359686      0.342209      1.978811
  H      -5.095808     -2.134561      0.509464
  H      -5.030341     -1.961526      2.281644
  H      -2.943684     -2.694418     -0.785062
  H      -2.705984     -1.023718     -0.360189
  H      -0.540078     -2.256731     -1.033200
  H      -0.690102     -3.167252      0.470472
  H       0.599014     -1.410106      1.304165
  H       0.046842     -0.264369      0.080743
  H      -1.901391      0.328304      1.287956
  H      -0.741579      0.079754      2.586577
  H      -1.563762     -2.269966      2.881302
  H      -2.811796     -1.074382      3.192688
  H      -9.095256      1.249855     10.025934
  H      -7.978027      0.604331     11.247253
  H      -9.732132      0.522288     11.515919
  H      -9.973493     -1.088247      9.597520
  H      -8.863448     -1.731061     10.817438
  H      -6.904251     -0.927287      9.461122
  H      -8.021315     -0.295080      8.230219
  H      -7.968658     -4.445862      7.405366
  H      -6.135755     -5.532607      6.317265
  H      -5.395645     -3.949036      6.032450
  H      -7.911141     -6.451215      4.613215
  H      -8.749758     -5.126889      5.390816
  H      -9.812462     -5.855745      3.177957
  H      -8.390723     -5.213751      2.359155
  H      -9.691976     -3.282620      2.300944
  H     -10.613584     -3.707751      3.743855
  H      -8.998036     -2.811815      5.227902
  H      -8.868699     -1.702492      3.869749
  H      -6.614437     -2.345608      4.519985
  H      -6.954420     -3.068185      2.954425
  H      -4.358821      2.016262     10.880645
  H      -2.606628      2.153767     10.630853
  H      -3.266994      0.784879     11.550108
  H      -4.427179     -0.058664      9.458738
  H      -3.770964      1.299943      8.541423
  H      -2.091664     -0.869887      9.933653
  H      -1.439015      0.476380      8.971388
  H      -2.801202     -2.136417      5.969026
  H      -0.191517     -3.480702      6.364184
  H      -0.968419     -3.259934      4.782049
  H      -3.102191     -4.630120      7.418179
  H      -2.692178     -6.329915      7.207342
  H      -1.172583     -4.216229      8.784513
  H      -1.726146     -5.816643      9.276526
  H       0.510113     -6.394742      8.961943
  H       0.821924     -4.994127      7.938648
  H      -0.614533     -7.535666      7.000057
  H       1.072370     -7.139291      6.660144
  H      -0.489087     -6.507468      4.759306
  H       0.479993     -5.183917      5.366945
  N      -4.128791     -2.800782      4.375146
  N      -4.243779     -1.673657      4.908434
  H      -5.005246     -1.645753      5.619035
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076837665119
  N      -3.204601     -3.694336      1.755696
  C      -3.133617     -4.681274      0.674959
  C      -2.756584     -6.031812      1.247069
  N      -3.591091     -6.338091      2.427931
  C      -4.968424     -6.708407      2.050923
  C      -5.925286     -6.444708      3.194905
  N      -5.741005     -5.079707      3.712327
  Mo     -3.871735     -4.356331      3.547698
  N      -2.609884     -5.314108      4.794150
  C      -2.964864     -6.749741      4.776396
  C      -2.949083     -7.301327      3.357206
  H      -3.955693     -6.919589      5.236944
  H      -2.257163     -7.348042      5.372065
  H      -3.449450     -8.282768      3.302539
  H      -1.907369     -7.437357      3.036743
  H      -6.938574     -6.596202      2.795537
  H      -5.788606     -7.209072      3.986109
  H      -5.258911     -6.077843      1.198553
  H      -5.016937     -7.765879      1.731121
  H      -2.355596     -4.434787     -0.062635
  H      -4.082762     -4.743114      0.103026
  H      -1.716563     -5.979808      1.596261
  H      -2.832103     -6.830844      0.485596
  C      -2.414727      3.087369     -1.048589
  C      -3.606990      2.539958     -1.831821
  C      -4.902890      2.513522     -1.033128
  O      -4.777705      1.734311      0.180793
  C      -4.891435      0.375184      0.019492
  O      -5.205203     -0.174230     -1.031645
  N      -4.619489     -0.245819      1.195240
  C      -4.535237     -1.684417      1.345507
  C      -3.087105     -2.255946      1.358445
  C      -2.463058     -2.046962     -0.039211
  C      -0.942203     -2.207017     -0.014259
  C      -0.294195     -1.045836      0.772287
  C      -1.283497     -0.440436      1.782966
  C      -2.189308     -1.511196      2.395174
  C      -8.928735      0.446598     10.751858
  C      -8.978203     -0.920692     10.070059
  C      -7.893155     -1.045516      9.019908
  O      -7.991537     -2.365509      8.427408
  C      -7.059656     -2.630357      7.466785
  O      -6.204484     -1.821704      7.111575
  N      -7.225996     -3.888045      6.983613
  C      -6.342377     -4.494139      6.002401
  C      -6.862882     -4.521634      4.536849
  C      -8.149921     -5.380800      4.497842
  C      -9.005254     -5.104069      3.258963
  C      -9.590851     -3.676810      3.314659
  C      -8.704451     -2.745010      4.160060
  C      -7.222881     -3.099055      4.015928
  C      -3.459685      1.433847     10.689125
  C      -3.586534      0.622237      9.401369
  C      -2.326463     -0.171799      9.109552
  O      -2.563587     -0.926491      7.905169
  C      -1.595608     -1.841224      7.575107
  O      -0.560770     -2.000630      8.220001
  N      -1.982354     -2.517838      6.465539
  C      -1.154899     -3.522914      5.845414
  C      -1.640883     -5.000969      5.882605
  C      -2.263295     -5.325533      7.257911
  C      -1.285788     -5.264651      8.446293
  C       0.111999     -5.833592      8.111975
  C       0.080691     -6.698966      6.852141
  C      -0.347180     -5.864967      5.640934
  H      -2.605041      4.113932     -0.699252
  H      -1.508338      3.105044     -1.670187
  H      -2.203078      2.468424     -0.164860
  H      -3.395786      1.522167     -2.194335
  H      -3.790787      3.158800     -2.726298
  H      -5.728428      2.110305     -1.635855
  H      -5.167567      3.519850     -0.677853
  H      -4.356801      0.340577      1.981151
  H      -5.094128     -2.137771      0.514786
  H      -5.024057     -1.963991      2.286708
  H      -2.942994     -2.692917     -0.785856
  H      -2.705390     -1.022733     -0.359182
  H      -0.540062     -2.254277     -1.037289
  H      -0.687152     -3.166251      0.465770
  H       0.602499     -1.408957      1.298749
  H       0.047202     -0.262398      0.077403
  H      -1.899218      0.327688      1.288950
  H      -0.737038      0.078671      2.585228
  H      -1.556704     -2.272050      2.878165
  H      -2.805061     -1.077957      3.193917
  H      -9.075016      1.260255     10.025663
  H      -7.959167      0.610519     11.246081
  H      -9.713362      0.533948     11.515532
  H      -9.960631     -1.074780      9.596062
  H      -8.852692     -1.721912     10.815607
  H      -6.890694     -0.924494      9.459515
  H      -8.005823     -0.287920      8.228903
  H      -7.965865     -4.439309      7.404772
  H      -6.137365     -5.530742      6.315748
  H      -5.392590     -3.949520      6.030916
  H      -7.910760     -6.446967      4.610067
  H      -8.749486     -5.121542      5.385535
  H      -9.808990     -5.850366      3.171188
  H      -8.384984     -5.210485      2.354578
  H      -9.684280     -3.278148      2.292633
  H     -10.608747     -3.701192      3.734383
  H      -8.994619     -2.805608      5.220302
  H      -8.861716     -1.697678      3.861368
  H      -6.608961     -2.342889      4.516049
  H      -6.947427     -3.066352      2.950658
  H      -4.380070      1.999660     10.890872
  H      -2.631038      2.155795     10.629655
  H      -3.270661      0.781278     11.555066
  H      -4.434792     -0.077743      9.471658
  H      -3.798890      1.286808      8.548971
  H      -2.087637     -0.863219      9.933254
  H      -1.455613      0.488837      8.965708
  H      -2.801443     -2.137840      5.970916
  H      -0.193785     -3.483106      6.374322
  H      -0.966677     -3.261335      4.790596
  H      -3.104416     -4.635855      7.422771
  H      -2.695783     -6.335187      7.206838
  H      -1.177578     -4.229903      8.795236
  H      -1.731293     -5.832988      9.277820
  H       0.506742     -6.405991      8.964785
  H       0.817421     -5.002413      7.945049
  H      -0.617564     -7.541903      6.999046
  H       1.069740     -7.145100      6.661819
  H      -0.490589     -6.508166      4.761560
  H       0.479168     -5.186576      5.372539
  N      -4.124782     -2.799436      4.372478
  N      -4.240665     -1.671078      4.903380
  H      -5.003865     -1.641270      5.612030
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076844005806
  N      -3.202187     -3.690970      1.757285
  C      -3.131505     -4.677853      0.676524
  C      -2.755637     -6.028705      1.248474
  N      -3.590827     -6.334584      2.428907
  C      -4.968295     -6.703541      2.051181
  C      -5.925418     -6.439211      3.194834
  N      -5.740134     -5.074524      3.712730
  Mo     -3.870083     -4.352835      3.549112
  N      -2.610051     -5.312396      4.795904
  C      -2.965361     -6.747922      4.777300
  C      -2.949991     -7.298842      3.357871
  H      -3.956105     -6.917693      5.238002
  H      -2.257689     -7.346773      5.372430
  H      -3.451372     -8.279721      3.302694
  H      -1.908398     -7.435899      3.037501
  H      -6.938631     -6.589532      2.794834
  H      -5.790000     -7.203948      3.985859
  H      -5.257977     -6.072573      1.198839
  H      -5.017580     -7.760886      1.731084
  H      -2.352963     -4.431872     -0.060684
  H      -4.080445     -4.738884      0.104230
  H      -1.715687     -5.977581      1.597969
  H      -2.831509     -6.827505      0.486794
  C      -2.420041      3.077582     -1.075253
  C      -3.612755      2.524746     -1.853847
  C      -4.907915      2.502750     -1.053876
  O      -4.781252      1.730075      0.164118
  C      -4.894969      0.370140      0.009987
  O      -5.208611     -0.184779     -1.038261
  N      -4.620678     -0.245004      1.188329
  C      -4.534411     -1.682808      1.344730
  C      -3.085687     -2.252688      1.359061
  C      -2.460864     -2.044570     -0.038345
  C      -0.939929     -2.203844     -0.012143
  C      -0.292993     -1.041906      0.774202
  C      -1.283597     -0.435544      1.782997
  C      -2.189316     -1.506108      2.395681
  C      -8.930412      0.451449     10.754428
  C      -8.979365     -0.915288     10.071564
  C      -7.896714     -1.037604      9.018604
  O      -7.994674     -2.357260      8.425403
  C      -7.064286     -2.620417      7.462913
  O      -6.211276     -1.810225      7.106132
  N      -7.227884     -3.879259      6.981718
  C      -6.342986     -4.485219      6.001529
  C      -6.862551     -4.515144      4.535699
  C      -8.149444     -5.374577      4.497533
  C      -9.004250     -5.099982      3.257866
  C      -9.590238     -3.672794      3.311280
  C      -8.704120     -2.739367      4.155240
  C      -7.222532     -3.093687      4.011771
  C      -3.462121      1.402422     10.721357
  C      -3.590786      0.596500      9.430236
  C      -2.324885     -0.182818      9.124365
  O      -2.562896     -0.933394      7.917585
  C      -1.594425     -1.845978      7.582914
  O      -0.559971     -2.008813      8.227575
  N      -1.981871     -2.519151      6.471494
  C      -1.154385     -3.522162      5.847985
  C      -1.639473     -5.000384      5.883475
  C      -2.259650     -5.326429      7.259512
  C      -1.280424     -5.265195      8.446638
  C       0.118206     -5.829855      8.109043
  C       0.086022     -6.696123      6.849859
  C      -0.345796     -5.863548      5.639097
  H      -2.610668      4.106137     -0.731879
  H      -1.514419      3.092227     -1.697955
  H      -2.206772      2.464292     -0.188067
  H      -3.401486      1.504737     -2.210178
  H      -3.797496      3.137887     -2.752020
  H      -5.733887      2.095773     -1.653446
  H      -5.172442      3.510973     -0.703953
  H      -4.357841      0.345429      1.971130
  H      -5.093389     -2.140296      0.516373
  H      -5.022145     -1.959145      2.287428
  H      -2.939859     -2.691489     -0.784757
  H      -2.703461     -1.020722     -0.359372
  H      -0.537090     -2.251482     -1.034891
  H      -0.684703     -3.162712      0.468563
  H       0.602877     -1.404628      1.302290
  H       0.049457     -0.259146      0.079121
  H      -1.899140      0.331599      1.287297
  H      -0.738202      0.084928      2.585101
  H      -1.556480     -2.265870      2.880036
  H      -2.805928     -1.072487      3.193517
  H      -9.080600      1.265485     10.029456
  H      -7.959603      0.616743     11.245757
  H      -9.712755      0.536560     11.520726
  H      -9.962711     -1.070495      9.599899
  H      -8.850784     -1.716886     10.816170
  H      -6.893365     -0.915486      9.455855
  H      -8.012537     -0.279595      8.228448
  H      -7.964998     -4.432174      7.405504
  H      -6.137074     -5.521234      6.316125
  H      -5.393791     -3.939628      6.029948
  H      -7.910217     -6.440525      4.611562
  H      -8.749441     -5.113947      5.384551
  H      -9.807773     -5.846597      3.170833
  H      -8.383550     -5.207604      2.353891
  H      -9.683683     -3.275779      2.288622
  H     -10.608131     -3.696840      3.730954
  H      -8.994314     -2.798179      5.215553
  H      -8.861437     -1.692564      3.854691
  H      -6.608450     -2.336402      4.510043
  H      -6.947423     -3.063450      2.946334
  H      -4.386734      1.957434     10.933468
  H      -2.641538      2.133332     10.659056
  H      -3.259207      0.747240     11.582213
  H      -4.431105     -0.112704      9.503255
  H      -3.816932      1.263629      8.583358
  H      -2.072042     -0.875961      9.942329
  H      -1.462278      0.487976      8.977226
  H      -2.800164     -2.137081      5.977183
  H      -0.192542     -3.482738      6.375602
  H      -0.967842     -3.258261      4.793428
  H      -3.101242     -4.637755      7.425921
  H      -2.691098     -6.336521      7.208510
  H      -1.174140     -4.230897      8.797731
  H      -1.723135     -5.836512      9.277668
  H       0.516977     -6.400291      8.961245
  H       0.820480     -4.996526      7.939624
  H      -0.610439     -7.540238      6.998580
  H       1.075489     -7.140531      6.657728
  H      -0.490976     -6.507701      4.760756
  H       0.479189     -5.184676      5.367803
  N      -4.121399     -2.796079      4.374688
  N      -4.235367     -1.668473      4.907466
  H      -5.003050     -1.636216      5.611228
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076847352749
  N      -3.201054     -3.688144      1.757797
  C      -3.131516     -4.674576      0.676545
  C      -2.755810     -6.025787      1.247585
  N      -3.590448     -6.331895      2.428356
  C      -4.968059     -6.700581      2.051002
  C      -5.924800     -6.435924      3.194919
  N      -5.738968     -5.071338      3.712908
  Mo     -3.868631     -4.350405      3.549483
  N      -2.609575     -5.311355      4.796115
  C      -2.964323     -6.747030      4.776179
  C      -2.949476     -7.296859      3.356399
  H      -3.954747     -6.917564      5.237260
  H      -2.256145     -7.346215      5.370341
  H      -3.451232     -8.277517      3.300793
  H      -1.908094     -7.434230      3.035505
  H      -6.938076     -6.585793      2.794993
  H      -5.789626     -7.200812      3.985829
  H      -5.258172     -6.069936      1.198578
  H      -5.017526     -7.757969      1.731082
  H      -2.353183     -4.428597     -0.060959
  H      -4.080861     -4.734880      0.104913
  H      -1.715532     -5.975400      1.596175
  H      -2.832628     -6.824141      0.485510
  C      -2.421471      3.075993     -1.091915
  C      -3.611601      2.514693     -1.868166
  C      -4.908036      2.495570     -1.070181
  O      -4.781833      1.728259      0.151424
  C      -4.895182      0.367642      0.002754
  O      -5.209243     -0.191557     -1.043046
  N      -4.619739     -0.242832      1.183284
  C      -4.533250     -1.679942      1.345057
  C      -3.084631     -2.249881      1.358912
  C      -2.460512     -2.043482     -0.038983
  C      -0.939643     -2.203563     -0.013191
  C      -0.291791     -1.041006      0.771460
  C      -1.281744     -0.432896      1.779856
  C      -2.187395     -1.502569      2.394213
  C      -8.936709      0.446281     10.760357
  C      -8.984000     -0.918431     10.073375
  C      -7.899451     -1.037901      9.021939
  O      -7.996673     -2.356106      8.425549
  C      -7.066983     -2.616498      7.461595
  O      -6.216325     -1.804179      7.103861
  N      -7.227618     -3.875997      6.981285
  C      -6.341941     -4.480760      6.001159
  C      -6.861447     -4.511262      4.535420
  C      -8.148575     -5.370457      4.498373
  C      -9.005205     -5.094819      3.260146
  C      -9.590761     -3.667559      3.315528
  C      -8.702182     -2.734435      4.157289
  C      -7.221221     -3.090264      4.010510
  C      -3.460840      1.396961     10.733366
  C      -3.592903      0.589893      9.443160
  C      -2.326774     -0.187836      9.134236
  O      -2.564899     -0.936662      7.926494
  C      -1.598721     -1.851972      7.592721
  O      -0.565818     -2.018420      8.239010
  N      -1.984868     -2.521519      6.478699
  C      -1.155623     -3.522203      5.853486
  C      -1.639097     -5.000776      5.884551
  C      -2.258667     -5.330800      7.259990
  C      -1.279443     -5.270519      8.447187
  C       0.120569     -5.830621      8.107691
  C       0.089807     -6.695112      6.847334
  C      -0.344461     -5.861751      5.637956
  H      -2.615022      4.106743     -0.756830
  H      -1.514883      3.088201     -1.713291
  H      -2.207910      2.470279     -0.199528
  H      -3.397683      1.492371     -2.216218
  H      -3.795739      3.120399     -2.771518
  H      -5.732600      2.084589     -1.668838
  H      -5.174115      3.505035     -0.725291
  H      -4.357359      0.351009      1.963683
  H      -5.093996     -2.140719      0.519737
  H      -5.018947     -1.952608      2.289804
  H      -2.940037     -2.691112     -0.784459
  H      -2.702789     -1.019903     -0.361138
  H      -0.537230     -2.252719     -1.036044
  H      -0.684730     -3.161990      0.468556
  H       0.603999     -1.403661      1.299711
  H       0.050872     -0.259343      0.075284
  H      -1.897203      0.333866      1.283419
  H      -0.735856      0.088400      2.581091
  H      -1.554161     -2.262043      2.878672
  H      -2.803112     -1.068100      3.192263
  H      -9.085846      1.262446     10.037621
  H      -7.966909      0.610314     11.254071
  H      -9.720433      0.528845     11.525522
  H      -9.966394     -1.072389      9.599313
  H      -8.856828     -1.722166     10.815899
  H      -6.896858     -0.917163      9.461291
  H      -8.014025     -0.277918      8.233565
  H      -7.962115     -4.430751      7.407213
  H      -6.135217     -5.516642      6.315564
  H      -5.393122     -3.934510      6.029730
  H      -7.909342     -6.436504      4.611417
  H      -8.747446     -5.110346      5.386336
  H      -9.809118     -5.841093      3.173695
  H      -8.385928     -5.201899      2.355135
  H      -9.686827     -3.270269      2.293213
  H     -10.607566     -3.691595      3.737839
  H      -8.989927     -2.792711      5.218295
  H      -8.859334     -1.687654      3.856664
  H      -6.604874     -2.332869      4.505915
  H      -6.949066     -3.061863      2.944288
  H      -4.385147      1.951493     10.947976
  H      -2.640731      2.128036     10.667005
  H      -3.254372      0.742844     11.594154
  H      -4.432279     -0.120115      9.518774
  H      -3.821995      1.256625      8.596787
  H      -2.071500     -0.881553      9.950765
  H      -1.465515      0.484763      8.986765
  H      -2.800630     -2.136193      5.982515
  H      -0.194573     -3.483303      6.382664
  H      -0.967673     -3.255173      4.799910
  H      -3.101471     -4.643970      7.427915
  H      -2.688225     -6.341536      7.206899
  H      -1.175514     -4.237131      8.801678
  H      -1.720546     -5.845556      9.276522
  H       0.521765     -6.400985      8.958791
  H       0.820121     -4.994945      7.938870
  H      -0.604675     -7.540982      6.994943
  H       1.080226     -7.136983      6.654087
  H      -0.489473     -6.505256      4.759177
  H       0.479156     -5.181386      5.366333
  N      -4.119353     -2.794089      4.375901
  N      -4.233915     -1.667249      4.910091
  H      -5.001485     -1.635718      5.613981
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076850798310
  N      -3.197939     -3.685587      1.759981
  C      -3.128527     -4.671418      0.678142
  C      -2.754270     -6.023314      1.248497
  N      -3.589709     -6.329613      2.428665
  C      -4.967505     -6.696701      2.050437
  C      -5.924538     -6.431826      3.194063
  N      -5.737331     -5.067955      3.713339
  Mo     -3.866257     -4.348611      3.551075
  N      -2.609097     -5.311830      4.797746
  C      -2.964191     -6.747390      4.776313
  C      -2.949883     -7.295969      3.356041
  H      -3.954540     -6.918062      5.237544
  H      -2.255951     -7.347381      5.369625
  H      -3.452695     -8.276046      3.299622
  H      -1.908644     -7.434291      3.035050
  H      -6.937808     -6.580060      2.793465
  H      -5.790757     -7.197578      3.984376
  H      -5.256662     -6.065318      1.198262
  H      -5.017862     -7.753838      1.729840
  H      -2.349511     -4.425647     -0.058714
  H      -4.077603     -4.730532      0.105950
  H      -1.714091     -5.974103      1.597554
  H      -2.831392     -6.821042      0.485794
  C      -2.431264      3.074416     -1.113046
  C      -3.620583      2.503810     -1.883725
  C      -4.915909      2.485983     -1.084023
  O      -4.786305      1.724361      0.140852
  C      -4.897914      0.362958     -0.001965
  O      -5.212696     -0.201082     -1.044953
  N      -4.619741     -0.242339      1.180575
  C      -4.531378     -1.678705      1.347505
  C      -3.082288     -2.247151      1.361258
  C      -2.457831     -2.040026     -0.036369
  C      -0.936954     -2.199809     -0.009925
  C      -0.289734     -1.037272      0.775290
  C      -1.280573     -0.429268      1.782851
  C      -2.186153     -1.499209      2.396970
  C      -8.940698      0.451604     10.756868
  C      -8.986479     -0.913717     10.071031
  C      -7.901643     -1.033228      9.019869
  O      -7.997644     -2.352084      8.424738
  C      -7.068500     -2.611894      7.460110
  O      -6.220273     -1.798071      7.100158
  N      -7.227285     -3.872196      6.981208
  C      -6.341327     -4.476607      6.001057
  C      -6.859991     -4.506920      4.534968
  C      -8.147762     -5.365168      4.497438
  C      -9.004501     -5.087911      3.259673
  C      -9.589045     -3.660311      3.316528
  C      -8.698637     -2.728042      4.157379
  C      -7.218332     -3.085993      4.009160
  C      -3.462366      1.382257     10.748900
  C      -3.595444      0.576562      9.457917
  C      -2.327109     -0.195638      9.144265
  O      -2.564739     -0.942148      7.935023
  C      -1.598257     -1.856394      7.599197
  O      -0.565204     -2.023873      8.245019
  N      -1.985422     -2.525218      6.485046
  C      -1.155591     -3.524008      5.857303
  C      -1.637825     -5.002931      5.885926
  C      -2.255902     -5.335979      7.261402
  C      -1.275637     -5.277497      8.447888
  C       0.124935     -5.834355      8.105515
  C       0.093844     -6.697152      6.843995
  C      -0.343131     -5.862785      5.636220
  H      -2.627616      4.107038     -0.785321
  H      -1.525484      3.085029     -1.735602
  H      -2.214492      2.476079     -0.216445
  H      -3.404017      1.479641     -2.224729
  H      -3.807583      3.102383     -2.791194
  H      -5.740420      2.070341     -1.679531
  H      -5.183609      3.496481     -0.743336
  H      -4.357817      0.355077      1.958370
  H      -5.093000     -2.143106      0.524830
  H      -5.015195     -1.948540      2.294031
  H      -2.936894     -2.687382     -0.782334
  H      -2.700076     -1.016341     -0.358190
  H      -0.534018     -2.248664     -1.032580
  H      -0.682184     -3.158300      0.471747
  H       0.605588     -1.399923      1.304332
  H       0.053517     -0.255594      0.079391
  H      -1.895968      0.337166      1.285717
  H      -0.735438      0.092492      2.584269
  H      -1.552828     -2.258196      2.882153
  H      -2.802635     -1.064828      3.194472
  H      -9.090578      1.267031     10.033439
  H      -7.971179      0.617059     11.250674
  H      -9.724624      0.533939     11.521857
  H      -9.968563     -1.069042      9.596770
  H      -8.858774     -1.716694     10.814299
  H      -6.899236     -0.911348      9.459328
  H      -8.016685     -0.274054      8.230812
  H      -7.959757     -4.428063      7.409202
  H      -6.134985     -5.512620      6.315223
  H      -5.392336     -3.930724      6.030219
  H      -7.909272     -6.431495      4.609596
  H      -8.746250     -5.105291      5.385702
  H      -9.808983     -5.833509      3.172740
  H      -8.385588     -5.194611      2.354376
  H      -9.686398     -3.262573      2.294523
  H     -10.605222     -3.683954      3.740327
  H      -8.985502     -2.785789      5.218636
  H      -8.854729     -1.681125      3.856681
  H      -6.600063     -2.329039      4.502819
  H      -6.947701     -3.059223      2.942496
  H      -4.387990      1.933124     10.967174
  H      -2.645054      2.116269     10.680661
  H      -3.250661      0.727735     11.608118
  H      -4.431910     -0.136717      9.534886
  H      -3.829506      1.243886      8.613357
  H      -2.067095     -0.890349      9.958421
  H      -1.469040      0.481065      8.996525
  H      -2.800860     -2.138818      5.988989
  H      -0.194117     -3.485208      6.385695
  H      -0.968858     -3.254639      4.804084
  H      -3.098999     -4.650034      7.431419
  H      -2.684758     -6.346915      7.206901
  H      -1.172904     -4.245059      8.805391
  H      -1.715022     -5.855756      9.275919
  H       0.528541     -6.405005      8.955279
  H       0.822544     -4.997022      7.936725
  H      -0.599355     -7.544171      6.991228
  H       1.084593     -7.137425      6.648863
  H      -0.489373     -6.505689      4.757150
  H       0.479462     -5.181544      5.363583
  N      -4.115823     -2.792619      4.378424
  N      -4.229939     -1.666417      4.913939
  H      -5.000088     -1.633930      5.614942
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076854606446
  N      -3.186976     -3.677097      1.766196
  C      -3.117295     -4.661090      0.682612
  C      -2.748084     -6.015125      1.251051
  N      -3.587119     -6.321789      2.428582
  C      -4.965257     -6.683367      2.046431
  C      -5.923910     -6.418095      3.188574
  N      -5.732587     -5.056675      3.712528
  Mo     -3.859058     -4.342490      3.555034
  N      -2.608695     -5.313085      4.802624
  C      -2.965985     -6.747998      4.776217
  C      -2.952042     -7.292665      3.354436
  H      -3.956775     -6.918325      5.236672
  H      -2.258766     -7.351034      5.367722
  H      -3.458248     -8.270814      3.294934
  H      -1.910961     -7.434020      3.034209
  H      -6.936928     -6.560923      2.785194
  H      -5.795048     -7.186855      3.976818
  H      -5.250397     -6.049090      1.195099
  H      -5.018449     -7.739575      1.723242
  H      -2.335807     -4.415917     -0.051828
  H      -4.065181     -4.716533      0.108069
  H      -1.708579     -5.969633      1.602589
  H      -2.825571     -6.810927      0.486381
  C      -2.462454      3.070782     -1.179656
  C      -3.649376      2.472446     -1.932688
  C      -4.940586      2.457170     -1.126585
  O      -4.799567      1.712529      0.107621
  C      -4.905038      0.348902     -0.017774
  O      -5.221483     -0.229597     -1.052347
  N      -4.618939     -0.240781      1.170696
  C      -4.524529     -1.674796      1.353018
  C      -3.073775     -2.238267      1.367784
  C      -2.447582     -2.029291     -0.028794
  C      -0.926572     -2.187373      0.000375
  C      -0.282225     -1.024276      0.787227
  C      -1.276379     -0.416843      1.791869
  C      -2.181742     -1.487670      2.405006
  C      -8.942895      0.461422     10.755326
  C      -8.986483     -0.904673     10.071057
  C      -7.903154     -1.023022      9.018198
  O      -7.996817     -2.342960      8.425030
  C      -7.070832     -2.599809      7.456605
  O      -6.228552     -1.782059      7.091790
  N      -7.225229     -3.861588      6.980029
  C      -6.338692     -4.464030      5.999031
  C      -6.855780     -4.493844      4.532204
  C      -8.144621     -5.350602      4.493694
  C      -9.001541     -5.070623      3.256719
  C      -9.584783     -3.642675      3.316536
  C      -8.690739     -2.711499      4.155032
  C      -7.211685     -3.073477      4.003915
  C      -3.466736      1.348803     10.788859
  C      -3.600799      0.546951      9.495457
  C      -2.329982     -0.218593      9.175749
  O      -2.565699     -0.958252      7.962009
  C      -1.600197     -1.872445      7.623144
  O      -0.566529     -2.042259      8.267406
  N      -1.988953     -2.537582      6.507313
  C      -1.157272     -3.530323      5.871893
  C      -1.636533     -5.010068      5.891544
  C      -2.252288     -5.352492      7.265933
  C      -1.270601     -5.300019      8.451685
  C       0.131671     -5.848267      8.102913
  C       0.100966     -6.705243      6.837483
  C      -0.341490     -5.866746      5.634372
  H      -2.667535      4.108313     -0.873378
  H      -1.559478      3.077066     -1.806345
  H      -2.235499      2.494263     -0.271208
  H      -3.424329      1.443596     -2.253609
  H      -3.846335      3.050072     -2.851523
  H      -5.765145      2.027668     -1.712080
  H      -5.213515      3.470273     -0.797861
  H      -4.358899      0.367159      1.940899
  H      -5.087625     -2.150080      0.537614
  H      -5.003759     -1.936359      2.304216
  H      -2.924614     -2.676311     -0.776279
  H      -2.690113     -1.005514     -0.350038
  H      -0.521559     -2.235461     -1.021494
  H      -0.671862     -3.145752      0.482260
  H       0.611828     -1.386196      1.318952
  H       0.062479     -0.242527      0.092099
  H      -1.891687      0.348334      1.292403
  H      -0.733971      0.106590      2.594047
  H      -1.548355     -2.244782      2.893107
  H      -2.801245     -1.053257      3.200154
  H      -9.095960      1.275781     10.031318
  H      -7.973011      0.629802     11.247501
  H      -9.725822      0.542503     11.521493
  H      -9.968848     -1.062890      9.598291
  H      -8.855785     -1.706575     10.814995
  H      -6.900284     -0.898377      9.455882
  H      -8.021135     -0.265089      8.228431
  H      -7.951843     -4.420921      7.413442
  H      -6.132610     -5.500386      6.312129
  H      -5.389443     -3.918651      6.029511
  H      -7.907302     -6.417383      4.604220
  H      -8.742463     -5.091284      5.382517
  H      -9.806821     -5.815246      3.168788
  H      -8.383205     -5.176319      2.350887
  H      -9.685684     -3.244281      2.295107
  H     -10.599459     -3.666129      3.743999
  H      -8.975867     -2.767729      5.216811
  H      -8.844952     -1.664505      3.853665
  H      -6.589450     -2.317064      4.493200
  H      -6.944539     -3.050754      2.936219
  H      -4.393506      1.895762     11.011811
  H      -2.652035      2.085631     10.719967
  H      -3.249922      0.692231     11.645259
  H      -4.434296     -0.169748      9.572306
  H      -3.839651      1.216579      8.654073
  H      -2.065922     -0.917263      9.985157
  H      -1.475396      0.463295      9.031179
  H      -2.802715     -2.147082      6.011567
  H      -0.195078     -3.492838      6.398957
  H      -0.973085     -3.253140      4.820267
  H      -3.096223     -4.668947      7.441102
  H      -2.679358     -6.363833      7.206271
  H      -1.171287     -4.270383      8.817942
  H      -1.706492     -5.887408      9.275170
  H       0.540454     -6.420644      8.949053
  H       0.824621     -5.006645      7.935884
  H      -0.589192     -7.555275      6.982106
  H       1.092681     -7.141321      6.638139
  H      -0.489938     -6.506848      4.753555
  H       0.478847     -5.182906      5.361119
  N      -4.105353     -2.787483      4.385174
  N      -4.218394     -1.662924      4.924044
  H      -4.997706     -1.626902      5.614696
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076857762468
  N      -3.181422     -3.672611      1.769506
  C      -3.111552     -4.655557      0.684937
  C      -2.744867     -6.010698      1.252216
  N      -3.585694     -6.317747      2.428372
  C      -4.964016     -6.676429      2.044284
  C      -5.923346     -6.411352      3.185866
  N      -5.729910     -5.051317      3.712602
  Mo     -3.855250     -4.339564      3.557224
  N      -2.608166     -5.314056      4.805057
  C      -2.966595     -6.748615      4.775921
  C      -2.952985     -7.291061      3.353269
  H      -3.957516     -6.918901      5.236108
  H      -2.259758     -7.353253      5.366267
  H      -3.460913     -8.268207      3.292092
  H      -1.912001     -7.433863      3.033349
  H      -6.936201     -6.551315      2.781156
  H      -5.796884     -7.181920      3.972734
  H      -5.247104     -6.040309      1.193631
  H      -5.018705     -7.732050      1.719427
  H      -2.328852     -4.410520     -0.048257
  H      -4.058794     -4.709107      0.109123
  H      -1.705752     -5.967003      1.605144
  H      -2.822417     -6.805460      0.486483
  C      -2.479523      3.069657     -1.214534
  C      -3.664482      2.456480     -1.958597
  C      -4.953665      2.441758     -1.149398
  O      -4.806656      1.706019      0.089509
  C      -4.908784      0.341291     -0.026568
  O      -5.226102     -0.244883     -1.056570
  N      -4.618694     -0.240006      1.165042
  C      -4.521237     -1.672777      1.355560
  C      -3.069592     -2.233640      1.371204
  C      -2.442389     -2.023967     -0.024809
  C      -0.921282     -2.180938      0.005930
  C      -0.278610     -1.017360      0.793483
  C      -1.274489     -0.410247      1.796548
  C      -2.179864     -1.481368      2.409201
  C      -8.950825      0.463686     10.752210
  C      -8.991309     -0.903374     10.069716
  C      -7.907478     -1.020564      9.017281
  O      -7.997582     -2.341588      8.425893
  C      -7.071924     -2.596697      7.456656
  O      -6.232840     -1.776665      7.089567
  N      -7.224206     -3.858838      6.980410
  C      -6.337142     -4.459695      5.998866
  C      -6.853163     -4.487500      4.531612
  C      -8.143527     -5.342054      4.491823
  C      -9.000743     -5.058188      3.255934
  C      -9.581635     -3.629465      3.319100
  C      -8.684285     -2.700823      4.157009
  C      -7.206383     -3.066389      4.003682
  C      -3.465075      1.334852     10.807146
  C      -3.598603      0.536676      9.511413
  C      -2.329620     -0.232528      9.193041
  O      -2.564454     -0.967082      7.976043
  C      -1.599419     -1.880900      7.634913
  O      -0.565817     -2.052606      8.278674
  N      -1.989346     -2.544237      6.518327
  C      -1.157161     -3.533987      5.878751
  C      -1.635446     -5.014072      5.894204
  C      -2.249975     -5.360437      7.268231
  C      -1.267263     -5.310288      8.453365
  C       0.135357     -5.855703      8.101740
  C       0.104208     -6.710216      6.834640
  C      -0.340575     -5.869894      5.633621
  H      -2.689592      4.109552     -0.919870
  H      -1.577579      3.073498     -1.842723
  H      -2.247998      2.504811     -0.299907
  H      -3.434197      1.425587     -2.269144
  H      -3.866936      3.023105     -2.883063
  H      -5.777933      2.004957     -1.729857
  H      -5.229831      3.455993     -0.826825
  H      -4.359718      0.373342      1.931278
  H      -5.084773     -2.153717      0.543805
  H      -4.998457     -1.929906      2.308983
  H      -2.918284     -2.670944     -0.773021
  H      -2.685132     -1.000185     -0.345874
  H      -0.515106     -2.228751     -1.015477
  H      -0.666492     -3.139127      0.488148
  H       0.614845     -1.378677      1.326608
  H       0.066720     -0.235580      0.098695
  H      -1.889727      0.354249      1.295919
  H      -0.733505      0.114042      2.599115
  H      -1.546743     -2.237363      2.899375
  H      -2.801206     -1.046506      3.202690
  H      -9.105194      1.276782     10.027056
  H      -7.981531      0.634752     11.244605
  H      -9.734301      0.544136     11.517873
  H      -9.973180     -1.064430      9.596880
  H      -8.858980     -1.704036     10.814702
  H      -6.905058     -0.892849      9.455071
  H      -8.026968     -0.264003      8.226435
  H      -7.948575     -4.419927      7.415325
  H      -6.131755     -5.496606      6.310500
  H      -5.387611     -3.914963      6.030843
  H      -7.908054     -6.409449      4.600205
  H      -8.740383     -5.083328      5.381474
  H      -9.807327     -5.801283      3.167013
  H      -8.383280     -5.163057      2.349421
  H      -9.684448     -3.229519      2.298484
  H     -10.595317     -3.652109      3.748946
  H      -8.968355     -2.756995      5.219051
  H      -8.836361     -1.653289      3.856444
  H      -6.581284     -2.311536      4.491727
  H      -6.941003     -3.044690      2.935515
  H      -4.390396      1.884744     11.028966
  H      -2.647453      2.068791     10.742302
  H      -3.253086      0.675349     11.662495
  H      -4.434936     -0.177089      9.584440
  H      -3.832719      1.209119      8.670959
  H      -2.070807     -0.935150     10.000792
  H      -1.472155      0.446781      9.053698
  H      -2.802293     -2.151500      6.023149
  H      -0.194410     -3.497370      6.404872
  H      -0.974565     -3.252940      4.827870
  H      -3.094149     -4.677833      7.445775
  H      -2.676366     -6.371914      7.206652
  H      -1.168901     -4.281618      8.822565
  H      -1.701662     -5.900815      9.275378
  H       0.546006     -6.429112      8.946269
  H       0.826899     -5.012773      7.935470
  H      -0.584871     -7.561254      6.978464
  H       1.096134     -7.144886      6.633279
  H      -0.490462     -6.508750      4.752130
  H       0.478987     -5.185288      5.359987
  N      -4.100092     -2.785212      4.389094
  N      -4.212949     -1.661307      4.929376
  H      -4.993713     -1.625138      5.618414
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.071308336284
  N      -3.181525     -3.671473      1.769233
  C      -3.111361     -4.654298      0.684573
  C      -2.745022     -6.009490      1.251792
  N      -3.586200     -6.316601      2.427670
  C      -4.964445     -6.675081      2.043195
  C      -5.923878     -6.410474      3.184755
  N      -5.730463     -5.050641      3.712049
  Mo     -3.855854     -4.338738      3.556861
  N      -2.609481     -5.313629      4.805288
  C      -2.967538     -6.748248      4.775386
  C      -2.953775     -7.290156      3.352505
  H      -3.958330     -6.919046      5.235609
  H      -2.260410     -7.352963      5.365296
  H      -3.461703     -8.267262      3.290960
  H      -1.912730     -7.432849      3.032777
  H      -6.936679     -6.550170      2.779894
  H      -5.797543     -7.181422      3.971248
  H      -5.247221     -6.038478      1.192780
  H      -5.019155     -7.730569      1.717897
  H      -2.328365     -4.409201     -0.048277
  H      -4.058338     -4.707642      0.108281
  H      -1.706074     -5.965798      1.605210
  H      -2.822272     -6.804227      0.486014
  C      -2.477154      3.068968     -1.220025
  C      -3.661309      2.454574     -1.964287
  C      -4.950966      2.440467     -1.155819
  O      -4.804749      1.706034      0.083938
  C      -4.907504      0.341209     -0.030319
  O      -5.224461     -0.246164     -1.059748
  N      -4.617852     -0.238736      1.162076
  C      -4.520782     -1.671422      1.354092
  C      -3.069235     -2.232574      1.371005
  C      -2.440802     -2.022948     -0.024470
  C      -0.919794     -2.180795      0.007457
  C      -0.277087     -1.017860      0.795937
  C      -1.273456     -0.410150      1.798133
  C      -2.180331     -1.480432      2.409865
  C      -8.946848      0.458273     10.758794
  C      -8.988088     -0.908291     10.075335
  C      -7.906399     -1.023618      9.020550
  O      -7.996027     -2.344394      8.428505
  C      -7.071916     -2.597994      7.457391
  O      -6.233054     -1.777668      7.090328
  N      -7.224338     -3.859820      6.980429
  C      -6.337161     -4.459952      5.998534
  C      -6.853686     -4.487416      4.531509
  C      -8.143876     -5.342313      4.491920
  C      -9.002069     -5.058069      3.256767
  C      -9.583318     -3.629552      3.320946
  C      -8.685444     -2.700968      4.158389
  C      -7.207586     -3.066165      4.004212
  C      -3.466918      1.340282     10.805499
  C      -3.599503      0.541885      9.509874
  C      -2.333332     -0.233855      9.196024
  O      -2.568656     -0.968479      7.979135
  C      -1.602912     -1.881373      7.637577
  O      -0.568435     -2.051202      8.280290
  N      -1.992801     -2.545344      6.521314
  C      -1.159808     -3.533285      5.880146
  C      -1.636763     -5.013938      5.894469
  C      -2.250435     -5.361952      7.268495
  C      -1.267139     -5.311729      8.453273
  C       0.135717     -5.855832      8.100703
  C       0.104682     -6.709437      6.832987
  C      -0.341346     -5.868634      5.632827
  H      -2.687207      4.109535     -0.927856
  H      -1.574261      3.070865     -1.846853
  H      -2.247515      2.505738     -0.303978
  H      -3.430363      1.423371     -2.273301
  H      -3.863616      3.019889     -2.889614
  H      -5.774945      2.003318     -1.736404
  H      -5.227268      3.455001     -0.834369
  H      -4.359002      0.375219      1.927866
  H      -5.083884     -2.152955      0.542405
  H      -4.998686     -1.927539      2.307448
  H      -2.916543     -2.669263     -0.773345
  H      -2.682629     -0.998826     -0.345215
  H      -0.512841     -2.228480     -1.013645
  H      -0.665888     -3.139286      0.489575
  H       0.615568     -1.379928      1.329871
  H       0.069537     -0.236177      0.101724
  H      -1.887678      0.354856      1.297142
  H      -0.732788      0.113616      2.601269
  H      -1.548592     -2.236618      2.901474
  H      -2.802605     -1.044580      3.202112
  H      -9.102903      1.271825     10.034525
  H      -7.976635      0.629375     11.249335
  H      -9.728902      0.537893     11.525992
  H      -9.970944     -1.069632      9.604673
  H      -8.853475     -1.709439     10.819372
  H      -6.903234     -0.894838      9.456308
  H      -8.028351     -0.266773      8.230322
  H      -7.948073     -4.421561      7.415521
  H      -6.131320     -5.496900      6.309746
  H      -5.387844     -3.914896      6.030498
  H      -7.908137     -6.409713      4.599614
  H      -8.740153     -5.084134      5.382136
  H      -9.808508     -5.801368      3.168173
  H      -8.385317     -5.162401      2.349711
  H      -9.687368     -3.229316      2.300571
  H     -10.596548     -3.652653      3.751851
  H      -8.968990     -2.757315      5.220562
  H      -8.837850     -1.653394      3.858104
  H      -6.582560     -2.311351      4.492445
  H      -6.942539     -3.043948      2.935982
  H      -4.390509      1.894609     11.023579
  H      -2.645778      2.070556     10.743669
  H      -3.261375      0.680254     11.662014
  H      -4.439493     -0.167804      9.580738
  H      -3.827590      1.214466      8.667888
  H      -2.080962     -0.937318     10.005181
  H      -1.471727      0.440534      9.059033
  H      -2.806007     -2.152905      6.026664
  H      -0.196602     -3.496175      6.405465
  H      -0.978572     -3.250865      4.829402
  H      -3.095134     -4.680253      7.446940
  H      -2.675934     -6.373767      7.206462
  H      -1.169509     -4.283125      8.822877
  H      -1.700698     -5.903088      9.275109
  H       0.547006     -6.429678      8.944611
  H       0.826730     -5.012410      7.934890
  H      -0.583554     -7.561133      6.976729
  H       1.096880     -7.143154      6.630844
  H      -0.491277     -6.506901      4.750974
  H       0.477584     -5.183232      5.359420
  N      -4.101207     -2.784369      4.388714
  N      -4.214659     -1.660201      4.928406
  H      -4.994320     -1.624784      5.618795
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076740497311
  N      -3.180670     -3.665012      1.764801
  C      -3.109828     -4.648398      0.680830
  C      -2.747279     -6.003315      1.249402
  N      -3.590956     -6.308174      2.423957
  C      -4.969007     -6.664366      2.037771
  C      -5.927978     -6.401811      3.179758
  N      -5.733993     -5.042743      3.709289
  Mo     -3.859195     -4.331504      3.553590
  N      -2.620169     -5.309659      4.808927
  C      -2.974930     -6.744723      4.773482
  C      -2.961350     -7.283171      3.349074
  H      -3.963826     -6.919772      5.235632
  H      -2.264214     -7.349651      5.358785
  H      -3.470094     -8.259528      3.285763
  H      -1.920096     -7.426084      3.030626
  H      -6.940631     -6.539577      2.774834
  H      -5.802155     -7.174869      3.963997
  H      -5.249197     -6.024269      1.188935
  H      -5.024922     -7.719068      1.710023
  H      -2.324630     -4.404513     -0.049938
  H      -4.054876     -4.699835      0.101066
  H      -1.709626     -5.959607      1.606528
  H      -2.822856     -6.799217      0.484811
  C      -2.460933      3.068901     -1.258395
  C      -3.636975      2.445998     -2.007752
  C      -4.930487      2.431380     -1.205444
  O      -4.789368      1.704728      0.039088
  C      -4.896367      0.339350     -0.062204
  O      -5.212324     -0.256358     -1.087071
  N      -4.608801     -0.230992      1.135555
  C      -4.515092     -1.663408      1.338234
  C      -3.064456     -2.227555      1.364463
  C      -2.427937     -2.020446     -0.027811
  C      -0.907856     -2.187173      0.011357
  C      -0.262128     -1.030157      0.806170
  C      -1.260205     -0.414571      1.801479
  C      -2.180703     -1.475054      2.408117
  C      -8.915218      0.421695     10.811074
  C      -8.959568     -0.942433     10.122928
  C      -7.902981     -1.037010      9.041555
  O      -7.982682     -2.357768      8.447924
  C      -7.075183     -2.596007      7.457413
  O      -6.243579     -1.770420      7.084757
  N      -7.224910     -3.857284      6.978509
  C      -6.334804     -4.451150      5.995447
  C      -6.856900     -4.482483      4.531312
  C      -8.144633     -5.342014      4.498096
  C      -9.013182     -5.060671      3.269258
  C      -9.599070     -3.634340      3.336772
  C      -8.697030     -2.701881      4.165629
  C      -7.219231     -3.062204      4.004654
  C      -3.496074      1.371691     10.802977
  C      -3.612411      0.576438      9.504770
  C      -2.373273     -0.258124      9.235088
  O      -2.609468     -0.989637      8.016224
  C      -1.635277     -1.891437      7.669682
  O      -0.593687     -2.044117      8.303602
  N      -2.021714     -2.557209      6.552732
  C      -1.181235     -3.526041      5.894103
  C      -1.645381     -5.012344      5.896653
  C      -2.247973     -5.377230      7.271619
  C      -1.256792     -5.326060      8.451464
  C       0.148381     -5.854455      8.086622
  C       0.117022     -6.699603      6.813140
  C      -0.344690     -5.855246      5.622213
  H      -2.671279      4.113981     -0.984190
  H      -1.549042      3.056124     -1.871662
  H      -2.249554      2.515931     -0.332463
  H      -3.398420      1.414088     -2.308624
  H      -3.839557      3.004325     -2.937454
  H      -5.751339      1.991858     -1.788505
  H      -5.209814      3.446888     -0.890288
  H      -4.349073      0.386373      1.898229
  H      -5.075047     -2.148635      0.526791
  H      -4.998520     -1.911925      2.290863
  H      -2.904662     -2.660959     -0.780992
  H      -2.661470     -0.993303     -0.345841
  H      -0.496500     -2.234251     -1.007998
  H      -0.661304     -3.148361      0.492314
  H       0.623466     -1.399732      1.346368
  H       0.096295     -0.250538      0.116107
  H      -1.865394      0.354971      1.297593
  H      -0.720174      0.104923      2.607988
  H      -1.561969     -2.232198      2.913938
  H      -2.809986     -1.027689      3.188523
  H      -9.095103      1.236266     10.093585
  H      -7.935129      0.599996     11.278545
  H      -9.680209      0.491647     11.596213
  H      -9.952741     -1.113556      9.678479
  H      -8.795241     -1.744795     10.859464
  H      -6.892095     -0.890265      9.452994
  H      -8.056454     -0.281244      8.255461
  H      -7.939057     -4.426886      7.418738
  H      -6.120938     -5.486507      6.306508
  H      -5.389652     -3.899355      6.024789
  H      -7.905459     -6.408781      4.604002
  H      -8.734922     -5.085401      5.392927
  H      -9.817487     -5.807178      3.187756
  H      -8.403821     -5.163491      2.357106
  H      -9.715278     -3.236045      2.316990
  H     -10.607819     -3.660663      3.777913
  H      -8.975323     -2.755831      5.229328
  H      -8.853935     -1.655266      3.863892
  H      -6.596336     -2.305012      4.492482
  H      -6.956963     -3.038462      2.935833
  H      -4.403597      1.965070     10.983858
  H      -2.644415      2.068619     10.778098
  H      -3.355002      0.704625     11.667159
  H      -4.484927     -0.095386      9.547660
  H      -3.780681      1.251992      8.651230
  H      -2.184805     -0.970484     10.054894
  H      -1.474054      0.369293      9.126500
  H      -2.834651     -2.164283      6.062065
  H      -0.213209     -3.484924      6.410890
  H      -1.014063     -3.228824      4.845162
  H      -3.097641     -4.704897      7.460604
  H      -2.664528     -6.392463      7.205545
  H      -1.167326     -4.298469      8.826397
  H      -1.679733     -5.927449      9.271413
  H       0.568748     -6.431573      8.923564
  H       0.832357     -5.005041      7.923698
  H      -0.561597     -7.558508      6.957844
  H       1.111928     -7.122626      6.601403
  H      -0.496685     -6.488247      4.737578
  H       0.466777     -5.161507      5.348973
  N      -4.105052     -2.774174      4.381607
  N      -4.216958     -1.643778      4.909543
  H      -4.994789     -1.599094      5.601872
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076858826544
  N      -3.176881     -3.668652      1.769842
  C      -3.107333     -4.651113      0.684854
  C      -2.743076     -6.006842      1.251687
  N      -3.585589     -6.313349      2.426751
  C      -4.964038     -6.669557      2.040958
  C      -5.923721     -6.404968      3.182284
  N      -5.728763     -5.045971      3.711216
  Mo     -3.853350     -4.336138      3.557133
  N      -2.610812     -5.314127      4.807333
  C      -2.969096     -6.748547      4.774801
  C      -2.955240     -7.288606      3.351171
  H      -3.959798     -6.919873      5.234913
  H      -2.261868     -7.354337      5.363494
  H      -3.464410     -8.264944      3.288223
  H      -1.914153     -7.432307      3.032106
  H      -6.936477     -6.542591      2.776661
  H      -5.799036     -7.177112      3.967805
  H      -5.245243     -6.031435      1.191150
  H      -5.019992     -7.724599      1.714410
  H      -2.323526     -4.406617     -0.047347
  H      -4.053887     -4.702910      0.107714
  H      -1.704449     -5.964299      1.606191
  H      -2.820483     -6.801309      0.485665
  C      -2.486906      3.068656     -1.244745
  C      -3.669795      2.446069     -1.984047
  C      -4.957858      2.431197     -1.172998
  O      -4.806929      1.702039      0.069243
  C      -4.907971      0.336632     -0.038808
  O      -5.226455     -0.255569     -1.064960
  N      -4.615343     -0.237883      1.155538
  C      -4.516954     -1.669886      1.352993
  C      -3.065013     -2.229996      1.370912
  C      -2.436004     -2.020934     -0.024355
  C      -0.915028     -2.179336      0.008188
  C      -0.272118     -1.016825      0.797137
  C      -1.268822     -0.407704      1.798065
  C      -2.177240     -1.476475      2.409881
  C      -8.941054      0.456451     10.767115
  C      -8.981718     -0.909868     10.083033
  C      -7.905655     -1.020215      9.022055
  O      -7.992265     -2.341438      8.430650
  C      -7.071550     -2.591894      7.455488
  O      -6.235976     -1.769558      7.085374
  N      -7.222837     -3.853990      6.978878
  C      -6.334989     -4.453207      5.996947
  C      -6.851971     -4.482122      4.530194
  C      -8.142122     -5.337258      4.491726
  C      -9.001600     -5.053745      3.257291
  C      -9.583132     -3.625390      3.321254
  C      -8.683873     -2.695791      4.156199
  C      -7.206278     -3.061457      4.001295
  C      -3.473288      1.336409     10.818267
  C      -3.603960      0.539919      9.521472
  C      -2.343280     -0.247718      9.214948
  O      -2.579380     -0.980608      7.997078
  C      -1.612025     -1.890965      7.653188
  O      -0.576889     -2.059763      8.294878
  N      -2.000519     -2.552763      6.535056
  C      -1.164701     -3.534768      5.888645
  C      -1.638121     -5.016686      5.897130
  C      -2.249724     -5.370775      7.270582
  C      -1.265214     -5.320579      8.454647
  C       0.139007     -5.858919      8.099050
  C       0.109055     -6.709853      6.829503
  C      -0.341118     -5.867830      5.631893
  H      -2.699020      4.110935     -0.960460
  H      -1.583832      3.067136     -1.871267
  H      -2.256940      2.512374     -0.324608
  H      -3.435173      1.414152     -2.287938
  H      -3.876468      3.005588     -2.911955
  H      -5.781757      1.989589     -1.750258
  H      -5.236426      3.446154     -0.854958
  H      -4.356025      0.379131      1.918690
  H      -5.080185     -2.154736      0.543410
  H      -4.994149     -1.922787      2.307568
  H      -2.911830     -2.666820     -0.773547
  H      -2.677123     -0.996505     -0.344795
  H      -0.507799     -2.226941     -1.012811
  H      -0.661486     -3.137992      0.490214
  H       0.619491     -1.379702      1.332231
  H       0.076260     -0.235652      0.103288
  H      -1.882115      0.357513      1.296370
  H      -0.728268      0.116066      2.601306
  H      -1.547096     -2.232037      2.904396
  H      -2.800809     -1.038459      3.199949
  H      -9.103496      1.269879     10.044123
  H      -7.968645      0.630255     11.252282
  H      -9.719191      0.533356     11.538560
  H      -9.966876     -1.074434      9.618411
  H      -8.839638     -1.710918     10.825755
  H      -6.900688     -0.886453      9.452145
  H      -8.035566     -0.264145      8.232300
  H      -7.943340     -4.417802      7.416557
  H      -6.127818     -5.489763      6.308537
  H      -5.386357     -3.907020      6.028480
  H      -7.906336     -6.404616      4.599632
  H      -8.737543     -5.078636      5.382416
  H      -9.807942     -5.797326      3.170049
  H      -8.385923     -5.158497      2.349540
  H      -9.689622     -3.226225      2.300714
  H     -10.595419     -3.648450      3.754385
  H      -8.966572     -2.750309      5.218679
  H      -8.836267     -1.648625      3.854438
  H      -6.580949     -2.306134      4.488445
  H      -6.941793     -3.040584      2.932910
  H      -4.393611      1.898586     11.030187
  H      -2.645654      2.059917     10.763509
  H      -3.279905      0.673983     11.675781
  H      -4.450802     -0.162149      9.586853
  H      -3.820632      1.214179      8.677816
  H      -2.103030     -0.953806     10.025659
  H      -1.473853      0.417418      9.083391
  H      -2.812075     -2.158066      6.040135
  H      -0.201000     -3.497418      6.413114
  H      -0.985559     -3.246822      4.839053
  H      -3.096383     -4.692311      7.451843
  H      -2.671962     -6.383781      7.206243
  H      -1.170829     -4.292613      8.826987
  H      -1.695918     -5.915869      9.275119
  H       0.553194     -6.433393      8.941089
  H       0.827152     -5.012985      7.934376
  H      -0.576166     -7.564017      6.972641
  H       1.102371     -7.139980      6.625098
  H      -0.491213     -6.504599      4.749080
  H       0.475695     -5.179894      5.358655
  N      -4.097247     -2.781429      4.389179
  N      -4.209534     -1.656378      4.927383
  H      -4.992339     -1.617181      5.613934
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076860568182
  N      -3.179561     -3.670250      1.770315
  C      -3.110324     -4.652862      0.685432
  C      -2.744479     -6.008282      1.252238
  N      -3.585631     -6.315248      2.428176
  C      -4.964060     -6.673040      2.043717
  C      -5.923234     -6.408403      3.185526
  N      -5.729244     -5.048734      3.713068
  Mo     -3.854384     -4.337698      3.557998
  N      -2.609673     -5.314176      4.806946
  C      -2.967023     -6.748842      4.775695
  C      -2.953637     -7.289644      3.352375
  H      -3.957436     -6.920479      5.236377
  H      -2.259216     -7.353785      5.364574
  H      -3.462060     -8.266437      3.290174
  H      -1.912680     -7.432677      3.032547
  H      -6.936092     -6.547468      2.780619
  H      -5.797312     -7.179652      3.971760
  H      -5.246813     -6.036009      1.193624
  H      -5.019182     -7.728368      1.717980
  H      -2.327296     -4.408062     -0.047528
  H      -4.057409     -4.705481      0.109274
  H      -1.705461     -5.965015      1.605505
  H      -2.822152     -6.802892      0.486377
  C      -2.481333      3.063771     -1.229859
  C      -3.665676      2.447507     -1.972232
  C      -4.954874      2.434798     -1.162900
  O      -4.807230      1.703169      0.078307
  C      -4.910183      0.338159     -0.032719
  O      -5.227811     -0.251596     -1.060536
  N      -4.618452     -0.239116      1.160503
  C      -4.520231     -1.671396      1.355058
  C      -3.068296     -2.231404      1.371606
  C      -2.440514     -2.021924     -0.024159
  C      -0.919430     -2.179316      0.007105
  C      -0.276600     -1.016458      0.795628
  C      -1.272968     -0.408159      1.797433
  C      -2.179675     -1.478145      2.409904
  C      -8.952881      0.462969     10.756899
  C      -8.992269     -0.903934     10.073922
  C      -7.913198     -1.016526      9.016153
  O      -8.000231     -2.338040      8.425537
  C      -7.076710     -2.590506      7.453608
  O      -6.240425     -1.768595      7.084448
  N      -7.226836     -3.853333      6.978374
  C      -6.337901     -4.453806      5.998135
  C      -6.853069     -4.483983      4.530727
  C      -8.143380     -5.338735      4.491654
  C      -9.001215     -5.055949      3.255902
  C      -9.582328     -3.627319      3.318021
  C      -8.684087     -2.697502      4.153751
  C      -7.206345     -3.063604      4.000545
  C      -3.462176      1.332736     10.820697
  C      -3.598981      0.532960      9.526474
  C      -2.332986     -0.240849      9.207365
  O      -2.573270     -0.978284      7.993088
  C      -1.605641     -1.887471      7.646869
  O      -0.568532     -2.055069      8.285926
  N      -1.996680     -2.550476      6.530464
  C      -1.162075     -3.533831      5.884330
  C      -1.635755     -5.015488      5.895334
  C      -2.246241     -5.368204      7.269633
  C      -1.260885     -5.317805      8.452805
  C       0.142987     -5.856530      8.096300
  C       0.111743     -6.708395      6.827446
  C      -0.339254     -5.867166      5.629481
  H      -2.690783      4.105452     -0.941300
  H      -1.578199      3.062795     -1.856324
  H      -2.252575      2.503368     -0.311817
  H      -3.434432      1.415726     -2.279090
  H      -3.868883      3.010717     -2.898659
  H      -5.778995      1.995790     -1.741831
  H      -5.231410      3.449953     -0.843725
  H      -4.358487      0.376438      1.924630
  H      -5.083711     -2.154702      0.544700
  H      -4.997103     -1.926183      2.309297
  H      -2.916354     -2.668485     -0.772758
  H      -2.682687     -0.997838     -0.344795
  H      -0.513054     -2.226560     -1.014260
  H      -0.664876     -3.137876      0.488738
  H       0.615616     -1.378901      1.330044
  H       0.070787     -0.235013      0.101553
  H      -1.887336      0.356580      1.296137
  H      -0.732210      0.116053      2.600236
  H      -1.547818     -2.233703      2.902327
  H      -2.802100     -1.041767      3.201761
  H      -9.113426      1.275863     10.032875
  H      -7.981635      0.636852     11.244396
  H      -9.732807      0.540688     11.526459
  H      -9.976114     -1.068156      9.606368
  H      -8.853158     -1.704397     10.817859
  H      -6.909244     -0.884013      9.449055
  H      -8.039979     -0.260812      8.225565
  H      -7.948316     -4.416384      7.415459
  H      -6.131233     -5.490068      6.311041
  H      -5.389268     -3.907603      6.030157
  H      -7.907953     -6.406053      4.600778
  H      -8.739919     -5.079217      5.381318
  H      -9.807712     -5.799298      3.168122
  H      -8.384329     -5.161549      2.349078
  H      -9.686665     -3.228709      2.297028
  H     -10.595432     -3.649659      3.749275
  H      -8.967726     -2.751647      5.216011
  H      -8.835991     -1.650445      3.851402
  H      -6.581242     -2.308114      4.487731
  H      -6.940944     -3.043478      2.932378
  H      -4.386152      1.884898     11.042623
  H      -2.643269      2.065166     10.754697
  H      -3.251037      0.673910     11.676788
  H      -4.437153     -0.178488      9.602027
  H      -3.832658      1.204100      8.684854
  H      -2.075129     -0.942309     10.016535
  H      -1.473044      0.434449      9.064675
  H      -2.809830     -2.157159      6.036543
  H      -0.197768     -3.495934      6.407528
  H      -0.983899     -3.247543      4.834114
  H      -3.092546     -4.689353      7.451171
  H      -2.668872     -6.381106      7.206140
  H      -1.165840     -4.289899      8.825017
  H      -1.691067     -5.912728      9.273857
  H       0.558108     -6.430241      8.938422
  H       0.830792     -5.010570      7.930198
  H      -0.573645     -7.562307      6.971501
  H       1.104776     -7.138902      6.622549
  H      -0.490204     -6.504821      4.747379
  H       0.477468     -5.179701      5.354623
  N      -4.098806     -2.783304      4.390320
  N      -4.210904     -1.659164      4.930308
  H      -4.994229     -1.620939      5.616325
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076861583762
  N      -3.179346     -3.670675      1.769380
  C      -3.110303     -4.653320      0.684520
  C      -2.744485     -6.008710      1.251367
  N      -3.585648     -6.315467      2.427350
  C      -4.964093     -6.673234      2.042822
  C      -5.923298     -6.408543      3.184587
  N      -5.729272     -5.048898      3.712168
  Mo     -3.854440     -4.337899      3.557080
  N      -2.610237     -5.314430      4.806575
  C      -2.967420     -6.749140      4.774999
  C      -2.953705     -7.289806      3.351633
  H      -3.957892     -6.920934      5.235479
  H      -2.259654     -7.354126      5.363871
  H      -3.461969     -8.266683      3.289284
  H      -1.912662     -7.432665      3.031996
  H      -6.936179     -6.547604      2.779700
  H      -5.797374     -7.179765      3.970829
  H      -5.246807     -6.036245      1.192686
  H      -5.019203     -7.728578      1.717132
  H      -2.327369     -4.408593     -0.048563
  H      -4.057480     -4.705931      0.108510
  H      -1.705438     -5.965497      1.604560
  H      -2.822288     -6.803386      0.485584
  C      -2.481533      3.067105     -1.228069
  C      -3.665428      2.450659     -1.971010
  C      -4.954686      2.436447     -1.161743
  O      -4.806600      1.703900      0.078881
  C      -4.908508      0.338883     -0.033284
  O      -5.226639     -0.250185     -1.061339
  N      -4.617479     -0.239103      1.159769
  C      -4.519608     -1.671496      1.353752
  C      -3.067771     -2.231848      1.370667
  C      -2.439640     -2.022524     -0.024950
  C      -0.918613     -2.180300      0.006633
  C      -0.275681     -1.017523      0.795171
  C      -1.272079     -0.409019      1.796820
  C      -2.179154     -1.478775      2.409119
  C      -8.946407      0.461488     10.759760
  C      -8.987031     -0.904993     10.075973
  C      -7.908511     -1.017753      9.017654
  O      -7.996551     -2.338975      8.426574
  C      -7.073808     -2.591504      7.453909
  O      -6.237513     -1.769795      7.084235
  N      -7.224923     -3.854021      6.978290
  C      -6.336734     -4.454592      5.997493
  C      -6.852844     -4.484681      4.530416
  C      -8.142711     -5.340109      4.491901
  C      -9.001241     -5.057711      3.256558
  C      -9.583108     -3.629419      3.319040
  C      -8.684925     -2.699096      4.154279
  C      -7.207054     -3.064465      4.000464
  C      -3.464935      1.338220     10.816388
  C      -3.601228      0.537806      9.522498
  C      -2.337416     -0.241287      9.207673
  O      -2.577073     -0.978634      7.993217
  C      -1.609395     -1.888109      7.647877
  O      -0.573515     -2.056794      8.288633
  N      -1.999284     -2.550932      6.530931
  C      -1.163773     -3.534130      5.885680
  C      -1.637150     -5.015821      5.895798
  C      -2.248425     -5.368728      7.269684
  C      -1.263800     -5.317466      8.453384
  C       0.140399     -5.856173      8.097968
  C       0.110185     -6.708164      6.829166
  C      -0.340225     -5.867121      5.630850
  H      -2.691453      4.108601     -0.939195
  H      -1.578186      3.066659     -1.854230
  H      -2.252955      2.506409     -0.310182
  H      -3.433481      1.419238     -2.278566
  H      -3.868922      3.014355     -2.897075
  H      -5.778473      1.997366     -1.741107
  H      -5.231932      3.451158     -0.841775
  H      -4.357900      0.376005      1.924387
  H      -5.082904     -2.154369      0.543004
  H      -4.996883     -1.926522      2.307708
  H      -2.915467     -2.668993     -0.773633
  H      -2.681517     -0.998394     -0.345668
  H      -0.512050     -2.227738     -1.014647
  H      -0.664369     -3.138877      0.488397
  H       0.616414     -1.380091      1.329708
  H       0.071917     -0.236159      0.101096
  H      -1.886204      0.355850      1.295472
  H      -0.731334      0.115046      2.599721
  H      -1.547570     -2.234501      2.901651
  H      -2.801613     -1.042221      3.200843
  H      -9.106471      1.274946     10.036265
  H      -7.974915      0.634304     11.247149
  H      -9.726103      0.539382     11.529527
  H      -9.971203     -1.068256      9.608765
  H      -8.848137     -1.706007     10.819361
  H      -6.904319     -0.885992      9.450153
  H      -8.035226     -0.261665      8.227423
  H      -7.946234     -4.416949      7.415835
  H      -6.129950     -5.490879      6.310238
  H      -5.387983     -3.908528      6.028949
  H      -7.906616     -6.407308      4.600778
  H      -8.739030     -5.081054      5.381846
  H      -9.807358     -5.801504      3.169097
  H      -8.384689     -5.162905      2.349451
  H      -9.688289     -3.230862      2.298118
  H     -10.595947     -3.652345      3.750881
  H      -8.968058     -2.753303      5.216661
  H      -8.837479     -1.652146      3.851906
  H      -6.582130     -2.308685      4.487392
  H      -6.942093     -3.044159      2.932197
  H      -4.387350      1.894232     11.035193
  H      -2.642922      2.067305     10.752027
  H      -3.258854      0.679369     11.673681
  H      -4.442426     -0.170194      9.596287
  H      -3.829757      1.209070      8.679571
  H      -2.084824     -0.943163     10.018156
  H      -1.474317      0.430383      9.067058
  H      -2.811183     -2.156829      6.035620
  H      -0.200171     -3.496219      6.410192
  H      -0.984204     -3.247608      4.835760
  H      -3.095239     -4.690328      7.450602
  H      -2.670362     -6.381893      7.206123
  H      -1.169192     -4.289312      8.825053
  H      -1.694368     -5.911953      9.274537
  H       0.554944     -6.429799      8.940440
  H       0.828292     -5.010203      7.932307
  H      -0.575049     -7.562247      6.972842
  H       1.103476     -7.138431      6.624969
  H      -0.490386     -6.504818      4.748637
  H       0.476499     -5.179426      5.356562
  N      -4.098918     -2.783242      4.388925
  N      -4.211585     -1.658794      4.928208
  H      -4.994871     -1.620585      5.614290
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076862753383
  N      -3.177365     -3.668978      1.770032
  C      -3.108556     -4.651280      0.684844
  C      -2.743541     -6.007023      1.251277
  N      -3.585162     -6.313784      2.426934
  C      -4.963707     -6.670597      2.041879
  C      -5.923025     -6.405985      3.183551
  N      -5.728295     -5.046768      3.711983
  Mo     -3.853120     -4.336618      3.557474
  N      -2.610460     -5.314638      4.807393
  C      -2.967676     -6.749283      4.774562
  C      -2.953955     -7.288967      3.350816
  H      -3.958127     -6.921359      5.234963
  H      -2.259866     -7.354785      5.362861
  H      -3.462655     -8.265569      3.287741
  H      -1.912906     -7.432120      3.031330
  H      -6.935897     -6.544140      2.778333
  H      -5.797796     -7.177763      3.969350
  H      -5.245839     -6.032983      1.192019
  H      -5.019310     -7.725739      1.715617
  H      -2.325343     -4.406669     -0.047989
  H      -4.055627     -4.703213      0.108588
  H      -1.704573     -5.964417      1.604780
  H      -2.821512     -6.801407      0.485213
  C      -2.485629      3.064541     -1.240172
  C      -3.669513      2.444561     -1.980159
  C      -4.958009      2.431477     -1.169663
  O      -4.808292      1.701927      0.072539
  C      -4.909836      0.336624     -0.036392
  O      -5.228228     -0.254924     -1.062943
  N      -4.617313     -0.238632      1.157617
  C      -4.518414     -1.670607      1.354242
  C      -3.066285     -2.230130      1.371279
  C      -2.438047     -2.020629     -0.024263
  C      -0.917004     -2.178254      0.007503
  C      -0.274271     -1.015539      0.796327
  C      -1.271033     -0.406855      1.797486
  C      -2.178233     -1.476487      2.409813
  C      -8.945849      0.462284     10.760948
  C      -8.985895     -0.904353     10.077438
  C      -7.908812     -1.015936      9.017544
  O      -7.995763     -2.337500      8.427049
  C      -7.074001     -2.589083      7.453195
  O      -6.239272     -1.766395      7.082142
  N      -7.224282     -3.851841      6.977953
  C      -6.335858     -4.451961      5.997051
  C      -6.851916     -4.482257      4.529954
  C      -8.141917     -5.337536      4.491596
  C      -9.000803     -5.054886      3.256553
  C      -9.582543     -3.626583      3.319457
  C      -8.683566     -2.696222      4.153858
  C      -7.205911     -3.062202      3.999455
  C      -3.466303      1.334707     10.823579
  C      -3.602951      0.534564      9.529573
  C      -2.340318     -0.246779      9.215623
  O      -2.580617     -0.983821      8.001085
  C      -1.612384     -1.892195      7.654394
  O      -0.575902     -2.060407      8.294270
  N      -2.002314     -2.554281      6.536995
  C      -1.165591     -3.534987      5.889429
  C      -1.637341     -5.017164      5.896865
  C      -2.247734     -5.372994      7.270427
  C      -1.262652     -5.322171      8.453814
  C       0.142166     -5.858239      8.096932
  C       0.112447     -6.708730      6.827116
  C      -0.339811     -5.866872      5.630056
  H      -2.696007      4.107004     -0.955174
  H      -1.582551      3.062170     -1.866716
  H      -2.256378      2.507423     -0.320267
  H      -3.436761      1.412404     -2.284637
  H      -3.874477      3.005068     -2.907835
  H      -5.782051      1.990487     -1.747204
  H      -5.235611      3.446760     -0.851827
  H      -4.357599      0.378178      1.920814
  H      -5.081936     -2.155276      0.544727
  H      -4.994956     -1.924193      2.308952
  H      -2.913722     -2.667006     -0.773117
  H      -2.679920     -0.996445     -0.344821
  H      -0.510319     -2.225484     -1.013737
  H      -0.662732     -3.136889      0.489134
  H       0.617490     -1.378227      1.331346
  H       0.073828     -0.234243      0.102430
  H      -1.885063      0.357861      1.295773
  H      -0.730566      0.117459      2.600417
  H      -1.546808     -2.231876      2.903061
  H      -2.801151     -1.039606      3.201004
  H      -9.107897      1.275445     10.037558
  H      -7.973835      0.636290     11.246874
  H      -9.724525      0.539415     11.531826
  H      -9.970591     -1.068886      9.611786
  H      -8.844868     -1.705075     10.820738
  H      -6.904186     -0.882546      9.448528
  H      -8.037761     -0.260319      8.227223
  H      -7.944069     -4.415675      7.416827
  H      -6.128802     -5.488201      6.309746
  H      -5.387222     -3.905711      6.028551
  H      -7.905951     -6.404785      4.600268
  H      -8.737943     -5.078490      5.381738
  H      -9.807008     -5.798606      3.169255
  H      -8.384589     -5.159988      2.349203
  H      -9.688724     -3.228121      2.298598
  H     -10.594976     -3.649479      3.752268
  H      -8.966224     -2.749887      5.216386
  H      -8.835881     -1.649342      3.851119
  H      -6.580407     -2.306429      4.485647
  H      -6.941539     -3.042608      2.931026
  H      -4.387985      1.892191     11.041730
  H      -2.643099      2.062511     10.759963
  H      -3.261972      0.675469     11.680996
  H      -4.445440     -0.171958      9.602813
  H      -3.829704      1.206141      8.686421
  H      -2.089608     -0.949105     10.026328
  H      -1.475862      0.423220      9.075573
  H      -2.813585     -2.159183      6.041533
  H      -0.201812     -3.496925      6.413598
  H      -0.986868     -3.246014      4.840041
  H      -3.095369     -4.696008      7.452715
  H      -2.668246     -6.386658      7.205618
  H      -1.169398     -4.294483      8.827109
  H      -1.691987     -5.918655      9.274162
  H       0.558086     -6.432239      8.938474
  H       0.828676     -5.011028      7.931877
  H      -0.571500     -7.563943      6.970172
  H       1.106213     -7.137378      6.621840
  H      -0.490137     -6.503848      4.747353
  H       0.475960     -5.178035      5.355765
  N      -4.097001     -2.782026      4.389716
  N      -4.209513     -1.657677      4.929246
  H      -4.994308     -1.618735      5.613558
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076863190189
  N      -3.176664     -3.668251      1.770081
  C      -3.108420     -4.650355      0.684692
  C      -2.743630     -6.006262      1.250822
  N      -3.585085     -6.312960      2.426627
  C      -4.963741     -6.669492      2.041683
  C      -5.922847     -6.404971      3.183533
  N      -5.727810     -5.045863      3.712185
  Mo     -3.852577     -4.336054      3.557606
  N      -2.611075     -5.314981      4.808029
  C      -2.967449     -6.749760      4.774129
  C      -2.953883     -7.288565      3.350042
  H      -3.957596     -6.922682      5.234844
  H      -2.259002     -7.355332      5.361599
  H      -3.462530     -8.265160      3.286471
  H      -1.912849     -7.431513      3.030432
  H      -6.935783     -6.542860      2.778412
  H      -5.797669     -7.176912      3.969168
  H      -5.245917     -6.031642      1.192017
  H      -5.019497     -7.724550      1.715182
  H      -2.325314     -4.405848     -0.048297
  H      -4.055641     -4.701915      0.108647
  H      -1.704583     -5.963931      1.604117
  H      -2.821945     -6.800556      0.484708
  C      -2.485963      3.061600     -1.245264
  C      -3.670279      2.441505     -1.984472
  C      -4.958510      2.429407     -1.173510
  O      -4.808494      1.701060      0.069351
  C      -4.910158      0.335666     -0.038204
  O      -5.229055     -0.256872     -1.064022
  N      -4.617309     -0.238442      1.156283
  C      -4.518053     -1.670236      1.354061
  C      -3.065809     -2.229420      1.371262
  C      -2.437437     -2.019889     -0.024226
  C      -0.916427     -2.177885      0.007577
  C      -0.273391     -1.015672      0.796950
  C      -1.270361     -0.406320      1.797467
  C      -2.178076     -1.475487      2.409855
  C      -8.946839      0.463305     10.761521
  C      -8.985950     -0.903617     10.078547
  C      -7.911194     -1.013494      9.016117
  O      -7.996594     -2.335638      8.426701
  C      -7.075927     -2.586188      7.451545
  O      -6.243276     -1.762230      7.078666
  N      -7.224723     -3.849513      6.977294
  C      -6.335660     -4.449359      5.996742
  C      -6.851601     -4.480874      4.529644
  C      -8.141560     -5.336272      4.491984
  C      -9.000925     -5.054237      3.257110
  C      -9.582777     -3.625981      3.319614
  C      -8.683193     -2.694938      4.152649
  C      -7.205659     -3.061295      3.997899
  C      -3.465118      1.335094     10.828865
  C      -3.603988      0.533349      9.536097
  C      -2.343019     -0.250693      9.222373
  O      -2.585970     -0.989807      8.009580
  C      -1.616257     -1.895524      7.660130
  O      -0.578006     -2.061685      8.297659
  N      -2.007037     -2.557805      6.543101
  C      -1.168593     -3.535080      5.892402
  C      -1.637532     -5.018063      5.897253
  C      -2.245968     -5.377389      7.270836
  C      -1.259742     -5.325982      8.453284
  C       0.145863     -5.858468      8.094197
  C       0.116541     -6.707493      6.823399
  C      -0.338990     -5.865266      5.627813
  H      -2.695411      4.104692     -0.961919
  H      -1.582760      3.057343     -1.871605
  H      -2.257507      2.505628     -0.324461
  H      -3.437925      1.409058     -2.288254
  H      -3.875416      3.001376     -2.912492
  H      -5.782789      1.987963     -1.750359
  H      -5.235861      3.445034     -0.856593
  H      -4.356988      0.379044      1.918727
  H      -5.081635     -2.155635      0.545029
  H      -4.994351     -1.923197      2.309069
  H      -2.913183     -2.666053     -0.773218
  H      -2.679026     -0.995594     -0.344635
  H      -0.509769     -2.224760     -1.013695
  H      -0.662393     -3.136809      0.488751
  H       0.617672     -1.379075      1.332650
  H       0.075867     -0.234582      0.103419
  H      -1.883986      0.358420      1.295264
  H      -0.730023      0.118122      2.600413
  H      -1.547031     -2.230763      2.903774
  H      -2.801251     -1.038120      3.200583
  H      -9.112196      1.275936     10.038281
  H      -7.973961      0.639276     11.245007
  H      -9.723792      0.539215     11.534262
  H      -9.971488     -1.070179      9.615413
  H      -8.841527     -1.703812     10.821762
  H      -6.905851     -0.877550      9.444628
  H      -8.043745     -0.258702      8.225592
  H      -7.942472     -4.414482      7.418019
  H      -6.127866     -5.485268      6.310011
  H      -5.387402     -3.902457      6.028013
  H      -7.905503     -6.403458      4.601064
  H      -8.737335     -5.076836      5.382178
  H      -9.807086     -5.798088      3.170460
  H      -8.385082     -5.159651      2.349545
  H      -9.689975     -3.228214      2.298583
  H     -10.594820     -3.648749      3.753359
  H      -8.965314     -2.747515      5.215367
  H      -8.835477     -1.648336      3.848936
  H      -6.579805     -2.305157      4.483106
  H      -6.941784     -3.042815      2.929323
  H      -4.385845      1.894156     11.046995
  H      -2.640981      2.061707     10.763685
  H      -3.261053      0.676734     11.687028
  H      -4.447624     -0.171646      9.611057
  H      -3.830261      1.204033      8.692111
  H      -2.092763     -0.951852     10.034266
  H      -1.477448      0.417329      9.080054
  H      -2.817946     -2.162068      6.047606
  H      -0.204280     -3.496077      6.415505
  H      -0.991704     -3.243284      4.843481
  H      -3.094998     -4.702686      7.455023
  H      -2.664008     -6.391995      7.205059
  H      -1.168341     -4.298626      8.827945
  H      -1.686923     -5.924535      9.273262
  H       0.564017     -6.432533      8.934582
  H       0.830314     -5.009552      7.929373
  H      -0.565313     -7.564404      6.966244
  H       1.111007     -7.133705      6.616464
  H      -0.489652     -6.501781      4.744840
  H       0.475123     -5.174745      5.352813
  N      -4.096131     -2.781342      4.389876
  N      -4.208464     -1.657086      4.929607
  H      -4.994817     -1.617403      5.612109
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076863894242
  N      -3.177033     -3.668170      1.769505
  C      -3.109250     -4.650243      0.684068
  C      -2.744182     -6.006120      1.250087
  N      -3.585165     -6.312763      2.426257
  C      -4.963882     -6.669593      2.041728
  C      -5.922749     -6.405061      3.183769
  N      -5.727827     -5.045802      3.712090
  Mo     -3.852719     -4.335867      3.557240
  N      -2.611768     -5.314914      4.808116
  C      -2.967129     -6.749912      4.773649
  C      -2.953493     -7.288282      3.349411
  H      -3.957032     -6.923633      5.234577
  H      -2.258096     -7.355258      5.360644
  H      -3.461661     -8.265122      3.285616
  H      -1.912413     -7.430658      3.029681
  H      -6.935768     -6.543250      2.778952
  H      -5.797207     -7.176779      3.969554
  H      -5.246457     -6.031949      1.192039
  H      -5.019486     -7.724706      1.715385
  H      -2.326472     -4.405763     -0.049284
  H      -4.056747     -4.701854      0.108477
  H      -1.704969     -5.963756      1.602899
  H      -2.822824     -6.800464      0.484055
  C      -2.483068      3.058573     -1.245010
  C      -3.667992      2.440359     -1.984849
  C      -4.956545      2.429574     -1.174337
  O      -4.807717      1.701209      0.068670
  C      -4.910119      0.335865     -0.038926
  O      -5.228607     -0.256528     -1.064958
  N      -4.617798     -0.238400      1.155622
  C      -4.518503     -1.670190      1.353279
  C      -3.066238     -2.229313      1.370686
  C      -2.437732     -2.019738     -0.024732
  C      -0.916742     -2.177866      0.007135
  C      -0.273595     -1.015949      0.796892
  C      -1.270789     -0.406268      1.796970
  C      -2.178670     -1.475308      2.409357
  C      -8.945808      0.463691     10.762275
  C      -8.984530     -0.903407     10.079620
  C      -7.911644     -1.012314      9.015185
  O      -7.996572     -2.334771      8.426417
  C      -7.076817     -2.584848      7.450281
  O      -6.245715     -1.760070      7.075799
  N      -7.224764     -3.848582      6.976863
  C      -6.335563     -4.448355      5.996368
  C      -6.851700     -4.480725      4.529362
  C      -8.141357     -5.336567      4.492332
  C      -9.001275     -5.055077      3.257704
  C      -9.583596     -3.627024      3.320162
  C      -8.683753     -2.695333      4.152204
  C      -7.206224     -3.061560      3.996871
  C      -3.464408      1.336695     10.831401
  C      -3.605650      0.533140      9.539985
  C      -2.345288     -0.251418      9.225288
  O      -2.590461     -0.992859      8.014347
  C      -1.619606     -1.896572      7.662950
  O      -0.580120     -2.061189      8.298894
  N      -2.011071     -2.559395      6.546454
  C      -1.171262     -3.534475      5.894014
  C      -1.638087     -5.018020      5.897258
  C      -2.245315     -5.379583      7.270829
  C      -1.258499     -5.327385      8.452710
  C       0.147732     -5.857483      8.092449
  C       0.118947     -6.705664      6.821094
  C      -0.338720     -5.863392      5.626304
  H      -2.691099      4.101915     -0.961535
  H      -1.579639      3.053159     -1.871033
  H      -2.255730      2.502124     -0.324205
  H      -3.436907      1.407763     -2.289066
  H      -3.872018      3.000971     -2.912667
  H      -5.780987      1.988783     -1.751463
  H      -5.233101      3.445491     -0.857656
  H      -4.357129      0.379037      1.917994
  H      -5.081953     -2.155534      0.544116
  H      -4.994928     -1.923284      2.308183
  H      -2.913418     -2.665897     -0.773764
  H      -2.679252     -0.995448     -0.345187
  H      -0.510065     -2.224480     -1.014141
  H      -0.662841     -3.136973      0.487998
  H       0.617016     -1.379773      1.333073
  H       0.076396     -0.234965      0.103597
  H      -1.884234      0.358380      1.294391
  H      -0.730643      0.118358      2.599921
  H      -1.547667     -2.230561      2.903394
  H      -2.801899     -1.037908      3.200017
  H      -9.113639      1.276010     10.039254
  H      -7.972213      0.640957     11.243847
  H      -9.721337      0.538734     11.536528
  H      -9.970741     -1.071234      9.618364
  H      -8.837747     -1.703292     10.822710
  H      -6.905667     -0.875014      9.441761
  H      -8.046673     -0.257962      8.224662
  H      -7.940939     -4.414260      7.419255
  H      -6.127250     -5.484035      6.310032
  H      -5.387501     -3.901080      6.027244
  H      -7.904848     -6.403644      4.601552
  H      -8.736941     -5.077157      5.382656
  H      -9.807204     -5.799224      3.171477
  H      -8.385726     -5.160398      2.349931
  H      -9.691681     -3.229654      2.299067
  H     -10.595325     -3.650021      3.754633
  H      -8.965244     -2.747367      5.215111
  H      -8.836369     -1.648945      3.847945
  H      -6.580189     -2.305035      4.481222
  H      -6.942979     -3.043758      2.928132
  H      -4.384797      1.895903     11.050560
  H      -2.640507      2.063320     10.763515
  H      -3.258510      0.679583     11.690072
  H      -4.449210     -0.171683      9.617410
  H      -3.833350      1.202749      8.695536
  H      -2.093378     -0.950953     10.038069
  H      -1.480037      0.416350      9.079892
  H      -2.821564     -2.163266      6.050556
  H      -0.206734     -3.494599      6.416623
  H      -0.995339     -3.240976      4.845410
  H      -3.095449     -4.706567      7.456086
  H      -2.661416     -6.394919      7.204519
  H      -1.168420     -4.300175      8.828053
  H      -1.684284     -5.927083      9.272578
  H       0.567309     -6.431442      8.932208
  H       0.830742     -5.007380      7.927757
  H      -0.561436     -7.563775      6.963695
  H       1.113960     -7.130154      6.613249
  H      -0.489403     -6.499806      4.743234
  H       0.474218     -5.171678      5.350763
  N      -4.096267     -2.780941      4.389172
  N      -4.208836     -1.656717      4.928956
  H      -4.996272     -1.616781      5.610207
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5683437-AdSB/orca E -6562.076863365027
  N      -3.176886     -3.668214      1.769680
  C      -3.109160     -4.650285      0.684241
  C      -2.744145     -6.006189      1.250240
  N      -3.585108     -6.312814      2.426432
  C      -4.963834     -6.669620      2.041916
  C      -5.922713     -6.404992      3.183922
  N      -5.727750     -5.045700      3.712140
  Mo     -3.852580     -4.335893      3.557415
  N      -2.611819     -5.315041      4.808353
  C      -2.967093     -6.750056      4.773814
  C      -2.953435     -7.288355      3.349554
  H      -3.956981     -6.923833      5.234749
  H      -2.258019     -7.355392      5.360767
  H      -3.461549     -8.265217      3.285692
  H      -1.912343     -7.430664      3.029838
  H      -6.935726     -6.543162      2.779088
  H      -5.797222     -7.176655      3.969769
  H      -5.246375     -6.032007      1.192193
  H      -5.019465     -7.724745      1.715619
  H      -2.326393     -4.405849     -0.049133
  H      -4.056677     -4.701865      0.108680
  H      -1.704920     -5.963886      1.603017
  H      -2.822851     -6.800513      0.484195
  C      -2.483828      3.058088     -1.246543
  C      -3.669334      2.440184     -1.985701
  C      -4.957344      2.429366     -1.174347
  O      -4.807731      1.701066      0.068606
  C      -4.909927      0.335706     -0.038899
  O      -5.229076     -0.256756     -1.064684
  N      -4.617552     -0.238430      1.155701
  C      -4.518296     -1.670195      1.353504
  C      -3.066047     -2.229357      1.370867
  C      -2.437586     -2.019782     -0.024578
  C      -0.916607     -2.178032      0.007183
  C      -0.273295     -1.016304      0.797103
  C      -1.270480     -0.406438      1.797072
  C      -2.178439     -1.475377      2.409511
  C      -8.946879      0.464423     10.761606
  C      -8.985134     -0.902884     10.079365
  C      -7.912909     -1.011377      9.014214
  O      -7.997472     -2.334015      8.425794
  C      -7.077874     -2.583947      7.449480
  O      -6.247203     -1.758910      7.074636
  N      -7.225291     -3.847926      6.976521
  C      -6.335871     -4.447705      5.996209
  C      -6.851725     -4.480351      4.529107
  C      -8.141465     -5.336063      4.492082
  C      -9.001205     -5.054719      3.257297
  C      -9.583388     -3.626596      3.319450
  C      -8.683497     -2.694823      4.151358
  C      -7.206011     -3.061295      3.996182
  C      -3.463252      1.335351     10.833612
  C      -3.605284      0.531740      9.542298
  C      -2.344699     -0.251952      9.226362
  O      -2.590599     -0.993799      8.015814
  C      -1.619540     -1.896989      7.663671
  O      -0.579525     -2.061138      8.298868
  N      -2.011554     -2.560018      6.547486
  C      -1.171589     -3.534498      5.894308
  C      -1.637959     -5.018152      5.897342
  C      -2.244787     -5.380101      7.270994
  C      -1.257712     -5.327580      8.452643
  C       0.148617     -5.857179      8.092025
  C       0.119823     -6.705302      6.820642
  C      -0.338464     -5.863170      5.625979
  H      -2.691677      4.101288     -0.962403
  H      -1.580950      3.053039     -1.873366
  H      -2.255606      2.501263     -0.326178
  H      -3.438585      1.407659     -2.290399
  H      -3.873906      3.001127     -2.913202
  H      -5.782143      1.988534     -1.750931
  H      -5.233733      3.445276     -0.857514
  H      -4.356483      0.379106      1.917861
  H      -5.081808     -2.155590      0.544416
  H      -4.994674     -1.923214      2.308459
  H      -2.913347     -2.665899     -0.773598
  H      -2.679070     -0.995482     -0.345023
  H      -0.510000     -2.224505     -1.014127
  H      -0.662770     -3.137252      0.487859
  H       0.617136     -1.380378      1.333414
  H       0.077006     -0.235372      0.103912
  H      -1.883840      0.358205      1.294369
  H      -0.730335      0.118246      2.599989
  H      -1.547462     -2.230649      2.903553
  H      -2.801622     -1.037930      3.200182
  H      -9.115913      1.276423     10.038508
  H      -7.973030      0.642553     11.242344
  H      -9.721836      0.539084     11.536471
  H      -9.971541     -1.071514      9.618822
  H      -8.837292     -1.702464     10.822570
  H      -6.906709     -0.873396      9.440052
  H      -8.048957     -0.257272      8.223622
  H      -7.941004     -4.413822      7.419372
  H      -6.127569     -5.483332      6.310043
  H      -5.387827     -3.900409      6.027173
  H      -7.905077     -6.403140      4.601557
  H      -8.737112     -5.076395      5.382291
  H      -9.807207     -5.798791      3.171104
  H      -8.385557     -5.160259      2.349616
  H      -9.691382     -3.229407      2.298271
  H     -10.595146     -3.649417      3.753870
  H      -8.965064     -2.746588      5.214260
  H      -8.835959     -1.648486      3.846847
  H      -6.579853     -2.304719      4.480292
  H      -6.942769     -3.043880      2.927432
  H      -4.383791      1.893914     11.053764
  H      -2.639922      2.062544     10.764850
  H      -3.255976      0.678349     11.692037
  H      -4.448315     -0.173631      9.620554
  H      -3.834263      1.201280      8.698142
  H      -2.091374     -0.951155     10.038986
  H      -1.480134      0.416466      9.079881
  H      -2.822206     -2.163921      6.051808
  H      -0.206839     -3.494406      6.416486
  H      -0.996252     -3.240564      4.845727
  H      -3.095150     -4.707446      7.456491
  H      -2.660455     -6.395616      7.204709
  H      -1.167872     -4.300348      8.828000
  H      -1.683093     -5.927427      9.272616
  H       0.568596     -6.431018      8.931660
  H       0.831282     -5.006826      7.927196
  H      -0.560211     -7.563674      6.963336
  H       1.114937     -7.129421      6.612531
  H      -0.489275     -6.499691      4.743015
  H       0.474177     -5.171241      5.350108
  N      -4.096039     -2.780998      4.389420
  N      -4.208499     -1.656949      4.929575
  H      -4.996485     -1.616936      5.610199
