123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7470.957583590000
  N      -3.155011      4.107296      5.010827
  Mo     -3.764868      2.940609      3.435257
  N      -4.294588      1.183645      4.508573
  C      -3.153562      0.440282      4.985436
  C      -2.020055      1.387752      5.367223
  N      -1.653297      2.274899      4.259147
  C      -0.915860      3.441333      4.762027
  C      -1.865910      4.315371      5.597505
  C      -0.868688      1.561568      3.245165
  C      -1.493412      1.849942      1.872294
  N      -2.919719      1.662027      1.937574
  H      -1.560804      5.370601      5.531410
  H      -1.845439      4.030735      6.661911
  H      -0.579953      4.015108      3.894456
  H      -0.043275      3.128846      5.351761
  H      -1.024943      1.229203      1.096059
  H      -1.315334      2.899873      1.617958
  H      -0.915490      0.488217      3.442567
  H       0.183520      1.863663      3.266917
  H      -3.404376     -0.131943      5.894285
  H      -2.815901     -0.294183      4.235056
  H      -2.386988      1.993099      6.198679
  H      -1.149440      0.809957      5.710852
  C     -13.053282      4.026501      9.648652
  C     -11.563294      4.150585      9.453089
  O     -10.968445      5.207194      9.459752
  N     -10.955006      2.935529      9.259942
  C      -9.606998      2.664583      9.034605
  C      -9.247495      1.383619      8.608311
  C      -7.925919      1.068809      8.361024
  C      -6.958354      2.035522      8.560608
  F      -5.664646      1.732348      8.277857
  C      -7.278559      3.317136      8.999068
  C      -6.204845      4.324436      9.238619
  O      -5.224537      4.082021      9.906701
  C      -6.378263      5.622317      8.473142
  C      -5.984286      5.202675      7.082363
  C      -6.954010      4.847721      6.134763
  C      -6.552188      4.307131      4.928863
  N      -5.277436      4.109131      4.622531
  C      -4.325697      4.460396      5.525123
  C      -4.648722      5.030607      6.765850
  C      -8.614702      3.621613      9.229597
  C       3.423023     -2.417731      6.868962
  C       2.248444     -2.555663      5.933003
  O       1.407212     -1.692297      5.779064
  N       2.245076     -3.754932      5.270749
  C       1.338342     -4.225858      4.323427
  C       1.670636     -5.365812      3.584683
  C       0.804294     -5.856338      2.626505
  C      -0.387520     -5.199746      2.382917
  F      -1.219069     -5.707120      1.443317
  C      -0.758082     -4.069424      3.110002
  C      -2.013505     -3.314491      2.907982
  O      -2.555334     -2.739142      3.837559
  C      -2.547493     -3.221013      1.488201
  C      -3.336187     -1.948458      1.360487
  C      -4.722677     -1.948862      1.185864
  C      -5.365894     -0.729361      1.204504
  N      -4.766064      0.427966      1.423659
  C      -3.429506      0.456613      1.638143
  C      -2.685973     -0.746158      1.530602
  C       0.115406     -3.608237      4.095336
  C      -8.671823     -6.628536     12.645223
  C      -8.376887     -7.019171     11.218557
  O      -8.316151     -8.165730     10.832890
  N      -8.186896     -5.927307     10.406694
  C      -7.901587     -5.886847      9.045934
  C      -7.791289     -7.034685      8.256543
  C      -7.508237     -6.916044      6.909594
  C      -7.333811     -5.670108      6.337097
  F      -7.060192     -5.635983      5.009696
  C      -7.436980     -4.497377      7.089792
  C      -7.275753     -3.114094      6.584072
  O      -7.398157     -2.162503      7.336988
  C      -6.959575     -2.925250      5.114109
  C      -6.817498     -1.468467      4.780770
  C      -7.953357     -0.687506      4.525932
  C      -7.748393      0.634333      4.206223
  N      -6.566368      1.228441      4.174514
  C      -5.448927      0.520243      4.476970
  C      -5.582150     -0.873411      4.755331
  C      -7.723833     -4.643172      8.450149
  H     -13.511533      3.575457      8.771063
  H     -13.266278      3.403792     10.514695
  H     -13.476019      5.014570      9.804578
  H     -11.563375      2.126742      9.209868
  H     -10.004074      0.627490      8.462483
  H      -7.639501      0.087468      8.016161
  H      -5.698233      6.375079      8.869965
  H      -7.407913      5.969932      8.500244
  H      -8.001691      4.982521      6.348482
  H      -7.286842      4.019931      4.187572
  H      -3.876420      5.270322      7.480389
  H      -8.889091      4.601182      9.583735
  H       4.355099     -2.463886      6.309816
  H       3.362056     -1.462325      7.381749
  H       3.413872     -3.220376      7.603022
  H       3.037523     -4.364873      5.438848
  H       2.607260     -5.871605      3.761940
  H       1.043898     -6.740585      2.058177
  H      -1.715947     -3.244666      0.781321
  H      -3.180951     -4.091130      1.298586
  H      -5.272768     -2.867006      1.056738
  H      -6.438590     -0.663947      1.051236
  H      -1.614430     -0.750323      1.668065
  H      -0.174683     -2.743071      4.668270
  H      -8.815444     -7.526710     13.238683
  H      -7.843966     -6.054864     13.056754
  H      -9.573866     -6.021773     12.688408
  H      -8.249890     -5.017804     10.849313
  H      -7.926069     -8.006439      8.701170
  H      -7.419810     -7.791677      6.286488
  H      -7.761025     -3.377731      4.524533
  H      -6.031723     -3.456753      4.887341
  H      -8.944167     -1.112225      4.556633
  H      -8.586214      1.279175      3.954991
  H      -4.707189     -1.488702      4.903396
  H      -7.802291     -3.735307      9.031644
  N      -3.728576      4.582609      2.079005
  N      -3.707287      5.545864      1.283380
  H      -2.888065      5.735151      0.705785
  H      -4.508527      6.170106      1.189019
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.407204471405
  N      -3.144847      4.124587      4.944369
  Mo     -3.766394      2.925311      3.398221
  N      -4.256615      1.180481      4.507800
  C      -3.101752      0.455377      4.976234
  C      -1.972613      1.422776      5.324029
  N      -1.634576      2.297672      4.195920
  C      -0.902981      3.480856      4.668023
  C      -1.849111      4.357291      5.505713
  C      -0.859358      1.578069      3.180622
  C      -1.509524      1.835705      1.814630
  N      -2.932008      1.633983      1.908839
  H      -1.557814      5.414874      5.417647
  H      -1.807332      4.090120      6.574079
  H      -0.588753      4.044662      3.785859
  H      -0.016957      3.188061      5.247709
  H      -1.046717      1.206234      1.041994
  H      -1.348164      2.882816      1.538041
  H      -0.891282      0.509456      3.395828
  H       0.189691      1.891935      3.179375
  H      -3.331059     -0.105479      5.897660
  H      -2.769853     -0.287120      4.231422
  H      -2.332743      2.036994      6.151993
  H      -1.089469      0.860651      5.661730
  C     -12.989769      3.924540      9.649283
  C     -11.504182      4.087436      9.446733
  O     -10.938873      5.160416      9.431421
  N     -10.863392      2.886361      9.274949
  C      -9.509423      2.645579      9.050545
  C      -9.122590      1.365582      8.648525
  C      -7.796486      1.076519      8.403461
  C      -6.851106      2.066460      8.579022
  F      -5.552421      1.784234      8.297694
  C      -7.196115      3.347399      8.992777
  C      -6.138720      4.376444      9.206166
  O      -5.151021      4.160319      9.872909
  C      -6.335047      5.654644      8.419696
  C      -5.947642      5.217161      7.037981
  C      -6.925472      4.836385      6.117535
  C      -6.542382      4.281815      4.916926
  N      -5.271967      4.094422      4.592051
  C      -4.312008      4.472226      5.472361
  C      -4.620935      5.057282      6.704486
  C      -8.537745      3.628478      9.223104
  C       3.510711     -2.289638      6.863836
  C       2.319397     -2.449145      5.952512
  O       1.476641     -1.588537      5.793690
  N       2.303141     -3.663956      5.318767
  C       1.380175     -4.158214      4.398440
  C       1.703398     -5.314886      3.683851
  C       0.823814     -5.830757      2.752282
  C      -0.372064     -5.182757      2.510918
  F      -1.216316     -5.715719      1.597184
  C      -0.735884     -4.035749      3.213479
  C      -1.996778     -3.293660      3.005753
  O      -2.536176     -2.691795      3.923510
  C      -2.544705     -3.248650      1.588761
  C      -3.341405     -1.987886      1.434684
  C      -4.729820     -1.999390      1.279326
  C      -5.378397     -0.782653      1.274474
  N      -4.780574      0.382129      1.454422
  C      -3.441001      0.420989      1.647048
  C      -2.694247     -0.779398      1.560861
  C       0.152692     -3.548645      4.173677
  C      -8.703221     -6.868659     12.589637
  C      -8.457775     -7.190999     11.136868
  O      -8.428341     -8.317939     10.692655
  N      -8.272889     -6.063166     10.374279
  C      -8.027142     -5.962947      9.009138
  C      -7.961568     -7.075196      8.168469
  C      -7.715720     -6.903193      6.821502
  C      -7.534471     -5.637504      6.300150
  F      -7.297948     -5.550874      4.967957
  C      -7.593249     -4.498264      7.103282
  C      -7.416765     -3.103166      6.641641
  O      -7.495091     -2.170646      7.421327
  C      -7.136892     -2.891909      5.169384
  C      -6.957979     -1.416830      4.828466
  C      -8.002408     -0.468566      4.578624
  C      -7.689358      0.753199      4.252314
  N      -6.515309      1.252869      4.206785
  C      -5.411340      0.522610      4.497952
  C      -5.617029     -0.866850      4.782746
  C      -7.843733     -4.697684      8.464003
  H     -13.437267      3.443830      8.781768
  H     -13.182675      3.312409     10.527693
  H     -13.440469      4.902810      9.787836
  H     -11.450287      2.060859      9.242325
  H      -9.861668      0.589139      8.520715
  H      -7.488417      0.096495      8.079175
  H      -5.663727      6.424538      8.798104
  H      -7.369529      5.985934      8.448554
  H      -7.970515      4.963369      6.348753
  H      -7.286430      3.973500      4.193584
  H      -3.840731      5.318557      7.402709
  H      -8.832376      4.608531      9.559083
  H       4.432753     -2.349775      6.289364
  H       3.459127     -1.322004      7.354523
  H       3.514629     -3.074375      7.617133
  H       3.098448     -4.270021      5.487422
  H       2.643931     -5.814378      3.859139
  H       1.056625     -6.728564      2.202587
  H      -1.721336     -3.289101      0.873346
  H      -3.174751     -4.127856      1.433110
  H      -5.277138     -2.923290      1.184190
  H      -6.453486     -0.725981      1.135522
  H      -1.620834     -0.774823      1.683346
  H      -0.128608     -2.671217      4.730116
  H      -8.844507     -7.793612     13.141236
  H      -7.853533     -6.329726     13.003892
  H      -9.592982     -6.250733     12.690956
  H      -8.306474     -5.175302     10.861664
  H      -8.101349     -8.063510      8.573494
  H      -7.661645     -7.751912      6.158315
  H      -7.966256     -3.313718      4.596858
  H      -6.229945     -3.444279      4.912679
  H      -9.034588     -0.774780      4.614030
  H      -8.475807      1.466676      4.001468
  H      -4.773885     -1.531628      4.920419
  H      -7.887663     -3.814909      9.086451
  N      -3.773593      4.545792      2.017380
  N      -3.777451      5.495777      1.205089
  H      -2.970342      5.685314      0.610624
  H      -4.587650      6.109134      1.114322
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.440986066602
  N      -3.110871      4.134045      4.922436
  Mo     -3.746631      2.926010      3.381966
  N      -4.236083      1.213993      4.504098
  C      -3.092900      0.464781      4.985671
  C      -1.960393      1.422803      5.318004
  N      -1.620410      2.293118      4.169710
  C      -0.874850      3.481787      4.633144
  C      -1.808934      4.360530      5.473647
  C      -0.850969      1.557963      3.141654
  C      -1.506195      1.820117      1.785885
  N      -2.936653      1.634477      1.905084
  H      -1.508718      5.417722      5.381282
  H      -1.762276      4.094680      6.544321
  H      -0.559811      4.039526      3.743249
  H       0.014985      3.181574      5.206720
  H      -1.059748      1.181962      1.008259
  H      -1.332249      2.868173      1.500256
  H      -0.891643      0.487063      3.365101
  H       0.203709      1.863374      3.135332
  H      -3.329714     -0.085065      5.912914
  H      -2.776587     -0.291301      4.246637
  H      -2.308531      2.054435      6.142093
  H      -1.075701      0.860172      5.656262
  C     -13.022057      3.846176      9.528464
  C     -11.529763      4.039686      9.354577
  O     -10.987862      5.136485      9.330826
  N     -10.849401      2.847261      9.221050
  C      -9.477957      2.631443      9.030607
  C      -9.058280      1.345069      8.661784
  C      -7.715904      1.069902      8.451384
  C      -6.787062      2.080626      8.626993
  F      -5.478510      1.809178      8.377730
  C      -7.163284      3.368868      9.007149
  C      -6.124174      4.424941      9.216085
  O      -5.139107      4.236079      9.905411
  C      -6.319880      5.692759      8.393728
  C      -5.924623      5.245841      7.011814
  C      -6.911336      4.853126      6.090718
  C      -6.532101      4.284338      4.890212
  N      -5.250939      4.101692      4.570067
  C      -4.283854      4.490025      5.451290
  C      -4.589358      5.086996      6.681718
  C      -8.520332      3.637242      9.203039
  C       3.510808     -2.267521      6.910976
  C       2.303990     -2.433543      6.010830
  O       1.462325     -1.559113      5.846423
  N       2.263829     -3.665178      5.392983
  C       1.321890     -4.169388      4.485702
  C       1.636175     -5.345598      3.787149
  C       0.746405     -5.878887      2.866300
  C      -0.452042     -5.227961      2.619055
  F      -1.304004     -5.776836      1.717410
  C      -0.809182     -4.063643      3.305091
  C      -2.072351     -3.311425      3.092889
  O      -2.590940     -2.690306      4.013014
  C      -2.650568     -3.273344      1.677886
  C      -3.433335     -2.001272      1.505484
  C      -4.826851     -1.985341      1.371491
  C      -5.459163     -0.747685      1.353453
  N      -4.830549      0.414646      1.499949
  C      -3.483500      0.417224      1.663723
  C      -2.759005     -0.795698      1.592883
  C       0.089585     -3.557479      4.254545
  C      -8.474635     -7.004053     12.551601
  C      -8.296133     -7.291755     11.075381
  O      -8.285131     -8.419336     10.604000
  N      -8.148098     -6.142954     10.322237
  C      -7.963963     -6.009550      8.941827
  C      -7.932623     -7.103512      8.062585
  C      -7.745059     -6.890398      6.705684
  C      -7.588499     -5.604695      6.212736
  F      -7.407946     -5.482838      4.871802
  C      -7.614950     -4.483228      7.053265
  C      -7.456846     -3.061201      6.633215
  O      -7.505313     -2.160918      7.459976
  C      -7.227751     -2.777618      5.156563
  C      -7.048355     -1.296910      4.840737
  C      -8.058269     -0.305711      4.640140
  C      -7.704307      0.930981      4.259411
  N      -6.490230      1.389092      4.195498
  C      -5.431060      0.594000      4.489792
  C      -5.690319     -0.785638      4.770891
  C      -7.807175     -4.725413      8.421757
  H     -13.445022      3.334114      8.656774
  H     -13.225946      3.242923     10.420076
  H     -13.499369      4.821712      9.637466
  H     -11.418318      2.006106      9.193066
  H      -9.788295      0.548410      8.532574
  H      -7.383513      0.081661      8.152990
  H      -5.656612      6.476382      8.772288
  H      -7.363281      6.018020      8.407801
  H      -7.963662      4.980343      6.324449
  H      -7.276021      3.962076      4.164662
  H      -3.803062      5.354339      7.382569
  H      -8.839255      4.626203      9.510479
  H       4.434943     -2.346895      6.327385
  H       3.471397     -1.285569      7.386130
  H       3.519078     -3.042767      7.684959
  H       3.056856     -4.276919      5.564609
  H       2.583883     -5.848924      3.967069
  H       0.975210     -6.794609      2.328398
  H      -1.836591     -3.340296      0.946425
  H      -3.295787     -4.151813      1.546311
  H      -5.397405     -2.907113      1.303159
  H      -6.540525     -0.676626      1.227051
  H      -1.676769     -0.806028      1.702256
  H      -0.187140     -2.662612      4.798577
  H      -8.587861     -7.947772     13.088365
  H      -7.603192     -6.468026     12.944152
  H      -9.365567     -6.387303     12.714251
  H      -8.161146     -5.264730     10.832759
  H      -8.052567     -8.109307      8.447050
  H      -7.717275     -7.725688      6.011219
  H      -8.080148     -3.179872      4.594925
  H      -6.330975     -3.325528      4.843844
  H      -9.108453     -0.579974      4.706764
  H      -8.479582      1.673546      4.017360
  H      -4.864150     -1.486645      4.888372
  H      -7.824972     -3.854845      9.075473
  N      -3.728385      4.490476      2.045373
  N      -3.724297      5.431176      1.206748
  H      -2.914103      5.601162      0.599255
  H      -4.527572      6.063693      1.110854
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.464667015978
  N      -3.091256      4.144011      4.916172
  Mo     -3.738275      2.928142      3.375938
  N      -4.225016      1.248677      4.511472
  C      -3.097783      0.478468      5.009769
  C      -1.962899      1.426502      5.328149
  N      -1.620215      2.289957      4.160435
  C      -0.860756      3.481129      4.618169
  C      -1.784824      4.361108      5.460808
  C      -0.855540      1.537859      3.125592
  C      -1.512487      1.804462      1.778822
  N      -2.948656      1.637947      1.915616
  H      -1.474848      5.416921      5.366682
  H      -1.735993      4.095360      6.532851
  H      -0.542102      4.031243      3.722464
  H       0.030107      3.171033      5.186548
  H      -1.082558      1.158582      0.996850
  H      -1.325549      2.851355      1.485254
  H      -0.906465      0.466984      3.361311
  H       0.203615      1.834179      3.119628
  H      -3.345877     -0.060700      5.940846
  H      -2.797115     -0.290616      4.277266
  H      -2.298284      2.077022      6.144735
  H      -1.076039      0.866232      5.667083
  C     -13.046582      3.824506      9.393819
  C     -11.548393      4.024478      9.251192
  O     -11.012228      5.132507      9.220887
  N     -10.848462      2.836307      9.155180
  C      -9.465922      2.636514      9.000243
  C      -9.021539      1.345398      8.663300
  C      -7.667151      1.080037      8.488829
  C      -6.751861      2.105937      8.667955
  F      -5.435965      1.841385      8.451617
  C      -7.153159      3.399479      9.015787
  C      -6.130539      4.475457      9.222849
  O      -5.152137      4.310566      9.934408
  C      -6.319634      5.732567      8.370062
  C      -5.914763      5.278148      6.990288
  C      -6.906100      4.878604      6.066476
  C      -6.529554      4.296773      4.868081
  N      -5.239794      4.113930      4.555572
  C      -4.269862      4.508618      5.440404
  C      -4.573851      5.116690      6.668338
  C      -8.521455      3.659279      9.175535
  C       3.483312     -2.295594      6.946047
  C       2.269020     -2.460088      6.050662
  O       1.428493     -1.575105      5.885990
  N       2.210426     -3.696769      5.435103
  C       1.254869     -4.195624      4.532566
  C       1.561566     -5.380348      3.836291
  C       0.665883     -5.916493      2.916940
  C      -0.532148     -5.257797      2.670368
  F      -1.390811     -5.805263      1.770916
  C      -0.882937     -4.087855      3.353871
  C      -2.147146     -3.326645      3.141005
  O      -2.652966     -2.699736      4.066166
  C      -2.742850     -3.281747      1.727531
  C      -3.513575     -2.001448      1.547875
  C      -4.907839     -1.958810      1.419817
  C      -5.525908     -0.704480      1.396010
  N      -4.874848      0.453726      1.531573
  C      -3.526555      0.418900      1.684694
  C      -2.818426     -0.799524      1.621560
  C       0.021628     -3.576408      4.301143
  C      -8.303601     -7.138422     12.510724
  C      -8.145253     -7.378774     11.020614
  O      -8.120625     -8.499746     10.515587
  N      -8.032163     -6.207470     10.290118
  C      -7.873857     -6.039753      8.905620
  C      -7.836068     -7.116404      7.996925
  C      -7.674159     -6.865192      6.638578
  C      -7.549934     -5.561110      6.175893
  F      -7.392175     -5.399162      4.834125
  C      -7.584294     -4.458682      7.045372
  C      -7.457511     -3.017486      6.657711
  O      -7.510818     -2.140861      7.513420
  C      -7.252545     -2.687568      5.183575
  C      -7.092315     -1.208408      4.869416
  C      -8.081054     -0.204277      4.678334
  C      -7.712632      1.036795      4.254812
  N      -6.478757      1.477036      4.178221
  C      -5.449511      0.650777      4.493383
  C      -5.727685     -0.712870      4.787046
  C      -7.750115     -4.738373      8.413116
  H     -13.450770      3.291416      8.520075
  H     -13.272948      3.233553     10.293795
  H     -13.531724      4.802385      9.473699
  H     -11.408108      1.987521      9.129886
  H      -9.743493      0.535536      8.530231
  H      -7.316673      0.086918      8.214276
  H      -5.664248      6.524473      8.752917
  H      -7.368569      6.054099      8.367326
  H      -7.962624      5.009340      6.299062
  H      -7.268603      3.965777      4.138784
  H      -3.785373      5.386401      7.372085
  H      -8.860672      4.654200      9.454913
  H       4.410230     -2.384607      6.359617
  H       3.449877     -1.307361      7.415415
  H       3.494497     -3.068056      7.729132
  H       2.999852     -4.315173      5.605155
  H       2.511927     -5.888962      4.016808
  H       0.890705     -6.839364      2.380671
  H      -1.932867     -3.362353      0.988366
  H      -3.396421     -4.159378      1.604060
  H      -5.496938     -2.874848      1.358714
  H      -6.608298     -0.622082      1.268505
  H      -1.731877     -0.821266      1.727034
  H      -0.249804     -2.673002      4.842262
  H      -8.388654     -8.103532     13.019933
  H      -7.434240     -6.594279     12.909304
  H      -9.206074     -6.542104     12.711788
  H      -8.053368     -5.341945     10.823794
  H      -7.930665     -8.136446      8.361186
  H      -7.641356     -7.685493      5.920044
  H      -8.108441     -3.097772      4.625747
  H      -6.351976     -3.219478      4.845610
  H      -9.140771     -0.462754      4.761904
  H      -8.486244      1.781801      4.005332
  H      -4.906298     -1.425775      4.906107
  H      -7.773535     -3.880854      9.090652
  N      -3.689095      4.400676      2.114396
  N      -3.681136      5.334307      1.247710
  H      -2.871807      5.486027      0.633852
  H      -4.475318      5.978623      1.146843
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.478055244270
  N      -3.077990      4.152887      4.939974
  Mo     -3.730018      2.938218      3.390027
  N      -4.223771      1.275947      4.531083
  C      -3.111649      0.488084      5.042324
  C      -1.971711      1.425585      5.355133
  N      -1.623751      2.287068      4.176903
  C      -0.852571      3.475513      4.637494
  C      -1.769652      4.354406      5.485461
  C      -0.862312      1.523552      3.138294
  C      -1.516112      1.800197      1.796449
  N      -2.955029      1.652656      1.941810
  H      -1.449298      5.408266      5.397681
  H      -1.722605      4.082652      6.556625
  H      -0.527143      4.021772      3.741045
  H       0.036199      3.151300      5.201392
  H      -1.101246      1.150350      1.009293
  H      -1.314366      2.845327      1.500869
  H      -0.925155      0.453789      3.381559
  H       0.200195      1.810381      3.141103
  H      -3.372182     -0.045357      5.973136
  H      -2.822601     -0.288996      4.312360
  H      -2.295034      2.088472      6.166693
  H      -1.082149      0.867406      5.690912
  C     -13.067729      3.798802      9.198328
  C     -11.566193      4.003140      9.102860
  O     -11.035286      5.116977      9.082092
  N     -10.852544      2.821122      9.039088
  C      -9.462207      2.636216      8.930212
  C      -8.994621      1.346072      8.616446
  C      -7.631571      1.091224      8.488180
  C      -6.731582      2.127786      8.689923
  F      -5.408121      1.873110      8.516292
  C      -7.157218      3.420664      9.014357
  C      -6.152857      4.510755      9.237070
  O      -5.187921      4.362687      9.971907
  C      -6.329492      5.762080      8.367270
  C      -5.912226      5.306799      6.990709
  C      -6.901583      4.909550      6.060541
  C      -6.523805      4.319533      4.865788
  N      -5.229420      4.132589      4.563087
  C      -4.261631      4.526104      5.454029
  C      -4.568178      5.139562      6.680224
  C      -8.533554      3.670753      9.127235
  C       3.450216     -2.356794      6.939795
  C       2.230180     -2.513508      6.050812
  O       1.391511     -1.621984      5.895269
  N       2.156512     -3.746567      5.428693
  C       1.189022     -4.230997      4.529487
  C       1.486061     -5.414288      3.823358
  C       0.583710     -5.941800      2.903818
  C      -0.612492     -5.273206      2.668860
  F      -1.480118     -5.807678      1.768821
  C      -0.954099     -4.107087      3.362989
  C      -2.217565     -3.336178      3.161346
  O      -2.709352     -2.713287      4.096546
  C      -2.827609     -3.272234      1.752661
  C      -3.582940     -1.982293      1.577858
  C      -4.975656     -1.911731      1.454062
  C      -5.576504     -0.645051      1.434170
  N      -4.905446      0.505262      1.567232
  C      -3.558149      0.436398      1.712231
  C      -2.867224     -0.787854      1.650017
  C      -0.042558     -3.602312      4.309048
  C      -8.145534     -7.200476     12.504453
  C      -8.001413     -7.413916     11.008699
  O      -7.960894     -8.529887     10.487458
  N      -7.920258     -6.232855     10.289579
  C      -7.781388     -6.048138      8.903585
  C      -7.732776     -7.115381      7.981245
  C      -7.590079     -6.843956      6.622978
  C      -7.495749     -5.530895      6.175973
  F      -7.354038     -5.347550      4.834313
  C      -7.542268     -4.438874      7.059153
  C      -7.444546     -2.986676      6.690699
  O      -7.506625     -2.126715      7.563407
  C      -7.254774     -2.626586      5.221291
  C      -7.110493     -1.150809      4.908664
  C      -8.089871     -0.148342      4.721579
  C      -7.720962      1.089137      4.252703
  N      -6.478211      1.524597      4.166186
  C      -5.466720      0.689013      4.509867
  C      -5.747166     -0.661224      4.819452
  C      -7.688351     -4.738285      8.425507
  H     -13.444789      3.256165      8.316267
  H     -13.325091      3.212826     10.095253
  H     -13.557093      4.777287      9.254539
  H     -11.404197      1.967150      9.003104
  H      -9.706166      0.528274      8.464433
  H      -7.264129      0.098009      8.230442
  H      -5.682687      6.556779      8.761168
  H      -7.380562      6.081881      8.347903
  H      -7.960059      5.046133      6.287568
  H      -7.255032      3.986486      4.129899
  H      -3.781434      5.404411      7.389538
  H      -8.892814      4.665968      9.383920
  H       4.376605     -2.447998      6.349734
  H       3.421239     -1.368618      7.411721
  H       3.466274     -3.132053      7.722336
  H       2.942909     -4.371483      5.590244
  H       2.436673     -5.928552      3.995955
  H       0.802256     -6.863283      2.359945
  H      -2.022345     -3.360694      1.007341
  H      -3.488877     -4.145615      1.628310
  H      -5.582472     -2.817980      1.391536
  H      -6.658375     -0.550155      1.305877
  H      -1.779856     -0.823244      1.753681
  H      -0.305766     -2.698701      4.856495
  H      -8.204451     -8.177035     12.997225
  H      -7.282434     -6.644109     12.904301
  H      -9.057457     -6.624592     12.730069
  H      -7.952018     -5.374530     10.834753
  H      -7.803701     -8.141638      8.336308
  H      -7.548884     -7.655681      5.893165
  H      -8.109157     -3.047723      4.665659
  H      -6.351397     -3.145148      4.867284
  H      -9.152650     -0.399932      4.816742
  H      -8.498570      1.824017      3.988939
  H      -4.926578     -1.374773      4.944735
  H      -7.720553     -3.888405      9.114463
  N      -3.648365      4.313371      2.218070
  N      -3.640405      5.248340      1.332182
  H      -2.834809      5.384711      0.716328
  H      -4.426027      5.898295      1.234430
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.482482244408
  N      -3.078803      4.167813      5.004838
  Mo     -3.728697      2.961457      3.441674
  N      -4.233205      1.295031      4.585781
  C      -3.126203      0.501789      5.100304
  C      -1.978780      1.434156      5.407453
  N      -1.633127      2.297697      4.227652
  C      -0.857523      3.482523      4.692351
  C      -1.770394      4.352781      5.555489
  C      -0.873484      1.530242      3.188657
  C      -1.523271      1.814480      1.845965
  N      -2.961495      1.679661      1.994940
  H      -1.444113      5.405832      5.484802
  H      -1.723464      4.065154      6.622236
  H      -0.532372      4.032073      3.798386
  H       0.032225      3.146885      5.247179
  H      -1.120506      1.161323      1.055661
  H      -1.307984      2.856326      1.549774
  H      -0.944290      0.462039      3.434434
  H       0.189781      1.812510      3.204592
  H      -3.391364     -0.029064      6.030668
  H      -2.842543     -0.278501      4.370704
  H      -2.288913      2.099327      6.221182
  H      -1.082946      0.878598      5.729688
  C     -13.027726      3.625337      8.808119
  C     -11.530667      3.868346      8.811613
  O     -11.031262      4.994277      8.826684
  N     -10.782688      2.708273      8.796664
  C      -9.384580      2.565078      8.779162
  C      -8.859692      1.291190      8.495193
  C      -7.485680      1.076285      8.459455
  C      -6.633155      2.139134      8.723158
  F      -5.294614      1.926558      8.637031
  C      -7.117871      3.418157      9.016803
  C      -6.164310      4.542891      9.283163
  O      -5.223142      4.426649     10.051253
  C      -6.347536      5.789716      8.407616
  C      -5.921434      5.337560      7.033658
  C      -6.905289      4.942446      6.099769
  C      -6.523054      4.343263      4.912439
  N      -5.228945      4.155518      4.616204
  C      -4.264459      4.550375      5.507345
  C      -4.576136      5.166405      6.731303
  C      -8.504171      3.626766      9.034848
  C       3.423284     -2.439597      6.861448
  C       2.193150     -2.580548      5.986687
  O       1.352260     -1.689248      5.861712
  N       2.111120     -3.799563      5.342674
  C       1.132441     -4.263495      4.447043
  C       1.422096     -5.427607      3.708665
  C       0.510425     -5.933777      2.788217
  C      -0.689156     -5.261923      2.586661
  F      -1.566780     -5.771736      1.682612
  C      -1.024768     -4.117708      3.316698
  C      -2.292168     -3.345160      3.151269
  O      -2.769403     -2.743923      4.106786
  C      -2.919315     -3.246020      1.753974
  C      -3.652437     -1.941254      1.606758
  C      -5.043615     -1.842568      1.497899
  C      -5.622192     -0.567825      1.501567
  N      -4.929731      0.568518      1.633390
  C      -3.582888      0.473718      1.759837
  C      -2.913916     -0.761135      1.687366
  C      -0.101458     -3.631714      4.259384
  C      -8.068430     -7.172349     12.570783
  C      -7.936421     -7.381049     11.074794
  O      -7.886845     -8.493949     10.553195
  N      -7.876727     -6.200309     10.356859
  C      -7.750732     -6.013890      8.971249
  C      -7.695026     -7.079409      8.049342
  C      -7.563341     -6.805765      6.691453
  C      -7.486684     -5.492434      6.245170
  F      -7.352554     -5.304815      4.903679
  C      -7.541579     -4.402445      7.128213
  C      -7.456436     -2.950044      6.760611
  O      -7.526306     -2.090960      7.633350
  C      -7.262993     -2.587367      5.294256
  C      -7.105870     -1.116124      4.992027
  C      -8.087620     -0.124235      4.802063
  C      -7.725049      1.090233      4.267307
  N      -6.482086      1.526805      4.171819
  C      -5.476342      0.708220      4.568552
  C      -5.750944     -0.633340      4.905368
  C      -7.676613     -4.703392      8.494141
  H     -13.332564      3.073912      7.905117
  H     -13.329486      3.032222      9.685032
  H     -13.543527      4.590565      8.831110
  H     -11.306259      1.839288      8.727092
  H      -9.534608      0.455381      8.291919
  H      -7.074511      0.094777      8.222067
  H      -5.715945      6.592508      8.807603
  H      -7.401195      6.098376      8.382002
  H      -7.963482      5.082243      6.320759
  H      -7.247945      4.005341      4.174078
  H      -3.793340      5.423675      7.445902
  H      -8.910293      4.611112      9.256644
  H       4.341764     -2.518059      6.259264
  H       3.398277     -1.461546      7.352400
  H       3.452311     -3.229387      7.627465
  H       2.899495     -4.427054      5.480973
  H       2.375709     -5.941766      3.854696
  H       0.724117     -6.839279      2.218786
  H      -2.124663     -3.336989      0.998322
  H      -3.592195     -4.108396      1.620356
  H      -5.667703     -2.735116      1.427861
  H      -6.703338     -0.454729      1.384884
  H      -1.828138     -0.816279      1.785064
  H      -0.356795     -2.741112      4.829169
  H      -8.109695     -8.150276     13.060817
  H      -7.210201     -6.605782     12.963934
  H      -8.983976     -6.608826     12.807836
  H      -7.914767     -5.343361     10.903106
  H      -7.751326     -8.105169      8.405357
  H      -7.516535     -7.615828      5.961990
  H      -8.116143     -3.006355      4.735212
  H      -6.366222     -3.113501      4.935400
  H      -9.147949     -0.375833      4.902657
  H      -8.505590      1.803082      3.965378
  H      -4.931149     -1.342746      5.042764
  H      -7.713897     -3.855157      9.182964
  N      -3.620227      4.316435      2.297706
  N      -3.610788      5.257067      1.408831
  H      -2.821279      5.362482      0.772778
  H      -4.381968      5.921057      1.332924
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.485622652477
  N      -3.089411      4.189838      5.050152
  Mo     -3.730660      2.986253      3.476446
  N      -4.227364      1.312266      4.629243
  C      -3.114597      0.521960      5.135029
  C      -1.965471      1.458484      5.430292
  N      -1.637491      2.330089      4.250234
  C      -0.867876      3.519117      4.716045
  C      -1.780276      4.371644      5.599241
  C      -0.875911      1.567193      3.208185
  C      -1.529062      1.851695      1.866453
  N      -2.963702      1.716181      2.025595
  H      -1.458981      5.427003      5.545439
  H      -1.724345      4.067397      6.660623
  H      -0.554216      4.076567      3.823547
  H       0.029709      3.182226      5.257017
  H      -1.134971      1.197657      1.072844
  H      -1.311343      2.891656      1.567577
  H      -0.943746      0.499661      3.454991
  H       0.185276      1.855132      3.233295
  H      -3.370603     -0.008915      6.067153
  H      -2.835608     -0.257880      4.402199
  H      -2.264026      2.119093      6.250828
  H      -1.056919      0.912265      5.731073
  C     -12.890301      3.226029      8.458783
  C     -11.413374      3.552295      8.551105
  O     -10.981791      4.702940      8.588046
  N     -10.602444      2.437528      8.589638
  C      -9.200808      2.375167      8.657160
  C      -8.587678      1.135122      8.407599
  C      -7.206072      0.998550      8.457487
  C      -6.434349      2.109795      8.772777
  F      -5.083562      1.976746      8.769506
  C      -7.008747      3.359909      9.030530
  C      -6.140845      4.545572      9.328148
  O      -5.219954      4.491951     10.125161
  C      -6.375603      5.780277      8.445489
  C      -5.943277      5.339949      7.071018
  C      -6.921619      4.933486      6.139512
  C      -6.533119      4.333909      4.956344
  N      -5.238991      4.161394      4.660678
  C      -4.278135      4.568985      5.546404
  C      -4.595792      5.184468      6.768848
  C      -8.402116      3.485980      8.960774
  C       3.425267     -2.468530      6.771381
  C       2.183955     -2.596140      5.912587
  O       1.346817     -1.701834      5.808188
  N       2.088791     -3.807577      5.259370
  C       1.098502     -4.257935      4.371287
  C       1.378528     -5.410130      3.612981
  C       0.456421     -5.903124      2.697801
  C      -0.745307     -5.229547      2.522612
  F      -1.634189     -5.725008      1.622228
  C      -1.072689     -4.098740      3.275243
  C      -2.343511     -3.326897      3.138193
  O      -2.810307     -2.740376      4.107549
  C      -2.986573     -3.207889      1.751654
  C      -3.700279     -1.891934      1.625003
  C      -5.090499     -1.772424      1.532151
  C      -5.651216     -0.492975      1.553492
  N      -4.941373      0.631081      1.680610
  C      -3.595098      0.518446      1.790319
  C      -2.943356     -0.724502      1.708799
  C      -0.136948     -3.624108      4.210049
  C      -8.179833     -7.043616     12.662831
  C      -8.048147     -7.266443     11.169983
  O      -8.009303     -8.382403     10.659851
  N      -7.975824     -6.093786     10.442676
  C      -7.843994     -5.921021      9.057189
  C      -7.795780     -6.994166      8.146084
  C      -7.656720     -6.734415      6.787398
  C      -7.564800     -5.427221      6.329810
  F      -7.425258     -5.251919      4.987600
  C      -7.611725     -4.329699      7.202054
  C      -7.506180     -2.883461      6.821507
  O      -7.579877     -2.012038      7.683407
  C      -7.292376     -2.533729      5.356740
  C      -7.099454     -1.067656      5.069614
  C      -8.078104     -0.076488      4.868396
  C      -7.709931      1.118439      4.305246
  N      -6.466139      1.541091      4.200144
  C      -5.466933      0.729256      4.627792
  C      -5.745942     -0.604394      4.989118
  C      -7.755152     -4.616121      8.569265
  H     -13.109354      2.654710      7.544541
  H     -13.212048      2.620852      9.318881
  H     -13.458321      4.160739      8.443225
  H     -11.070683      1.540009      8.496149
  H      -9.198823      0.264051      8.161437
  H      -6.730655      0.040073      8.242804
  H      -5.776392      6.607887      8.842442
  H      -7.439202      6.051288      8.426120
  H      -7.980133      5.060465      6.361210
  H      -7.251843      3.980338      4.220112
  H      -3.816292      5.444326      7.484572
  H      -8.878366      4.444985      9.145280
  H       4.334961     -2.545665      6.157719
  H       3.410559     -1.495684      7.271313
  H       3.462092     -3.265046      7.528551
  H       2.876494     -4.438925      5.381558
  H       2.333811     -5.924045      3.738158
  H       0.663167     -6.799045      2.113117
  H      -2.203568     -3.304983      0.985507
  H      -3.669738     -4.061071      1.615789
  H      -5.727870     -2.653986      1.459569
  H      -6.732268     -0.365283      1.452378
  H      -1.858986     -0.795118      1.801019
  H      -0.383411     -2.741554      4.793902
  H      -8.231075     -8.016454     13.160331
  H      -7.317951     -6.482225     13.052519
  H      -9.088776     -6.469365     12.894811
  H      -8.006921     -5.232122     10.981373
  H      -7.863947     -8.014795      8.511800
  H      -7.616433     -7.550851      6.066369
  H      -8.145657     -2.938505      4.788253
  H      -6.408996     -3.083550      5.000965
  H      -9.138277     -0.320222      4.965932
  H      -8.485048      1.821015      3.973664
  H      -4.933173     -1.318250      5.133422
  H      -7.786195     -3.762205      9.249553
  N      -3.608761      4.348701      2.337966
  N      -3.609206      5.294239      1.450161
  H      -2.842501      5.372164      0.785736
  H      -4.371058      5.968546      1.404072
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.488001374252
  N      -3.100261      4.202765      5.105600
  Mo     -3.729327      3.009063      3.514176
  N      -4.228205      1.324360      4.667509
  C      -3.113309      0.535952      5.169683
  C      -1.963601      1.471975      5.463012
  N      -1.645435      2.352325      4.285031
  C      -0.880329      3.542566      4.758399
  C      -1.792502      4.377040      5.658358
  C      -0.877452      1.592668      3.243634
  C      -1.525156      1.880012      1.900353
  N      -2.958433      1.750862      2.060157
  H      -1.472364      5.433683      5.625573
  H      -1.732661      4.053137      6.713697
  H      -0.574146      4.110020      3.869920
  H       0.022378      3.202471      5.289053
  H      -1.136906      1.222832      1.106418
  H      -1.299432      2.917679      1.600206
  H      -0.947754      0.525237      3.488413
  H       0.182844      1.881956      3.282952
  H      -3.367366      0.004817      6.102410
  H      -2.835229     -0.242506      4.434597
  H      -2.254646      2.125912      6.290923
  H      -1.047125      0.930575      5.747301
  C     -12.783874      3.001307      8.127283
  C     -11.326085      3.374786      8.303690
  O     -10.935791      4.538826      8.358437
  N     -10.484451      2.286513      8.394447
  C      -9.087451      2.266313      8.542324
  C      -8.425199      1.047483      8.321657
  C      -7.047063      0.950609      8.449394
  C      -6.325763      2.080626      8.811962
  F      -4.973013      1.985414      8.877991
  C      -6.949496      3.312594      9.041050
  C      -6.137700      4.528378      9.369504
  O      -5.242244      4.511382     10.196274
  C      -6.402721      5.760170      8.489986
  C      -5.968338      5.342131      7.109606
  C      -6.939485      4.944445      6.167948
  C      -6.541779      4.348229      4.985798
  N      -5.245590      4.174451      4.700509
  C      -4.291822      4.580810      5.592036
  C      -4.619512      5.192043      6.813696
  C      -8.340009      3.397345      8.893783
  C       3.405835     -2.512867      6.698488
  C       2.157638     -2.626706      5.848023
  O       1.322882     -1.729205      5.761045
  N       2.054337     -3.829942      5.181540
  C       1.057227     -4.265211      4.293961
  C       1.332025     -5.402437      3.512259
  C       0.403077     -5.879941      2.596378
  C      -0.800727     -5.204890      2.444316
  F      -1.696869     -5.684644      1.542688
  C      -1.123326     -4.089329      3.221183
  C      -2.396667     -3.317642      3.109297
  O      -2.858090     -2.751922      4.093422
  C      -3.048603     -3.170015      1.730360
  C      -3.742113     -1.841724      1.627027
  C      -5.130952     -1.700792      1.542112
  C      -5.673844     -0.415414      1.581606
  N      -4.946546      0.696073      1.713549
  C      -3.601883      0.563777      1.816364
  C      -2.967575     -0.687210      1.723606
  C      -0.180060     -3.630283      4.155859
  C      -8.201128     -6.956579     12.761672
  C      -8.072706     -7.193812     11.270937
  O      -8.034142     -8.314157     10.772432
  N      -8.003248     -6.028049     10.532388
  C      -7.872841     -5.868180      9.145621
  C      -7.824019     -6.949473      8.244971
  C      -7.686311     -6.703032      6.884010
  C      -7.595629     -5.400793      6.413775
  F      -7.459896     -5.237029      5.069781
  C      -7.642970     -4.295297      7.275220
  C      -7.536587     -2.854924      6.879057
  O      -7.619752     -1.973297      7.729315
  C      -7.305727     -2.517109      5.414870
  C      -7.093877     -1.053045      5.123490
  C      -8.076611     -0.069339      4.894033
  C      -7.705887      1.113888      4.316706
  N      -6.463447      1.534878      4.212393
  C      -5.463825      0.738709      4.669606
  C      -5.742107     -0.592151      5.052399
  C      -7.785771     -4.567888      8.645192
  H     -12.931619      2.418699      7.206193
  H     -13.136978      2.390013      8.970259
  H     -13.378579      3.917560      8.072552
  H     -10.918858      1.374729      8.278247
  H      -8.992123      0.160686      8.032804
  H      -6.542592      0.005255      8.252068
  H      -5.821686      6.597319      8.893244
  H      -7.471323      6.011565      8.479822
  H      -7.999264      5.068607      6.383408
  H      -7.253012      3.995149      4.242671
  H      -3.844951      5.444358      7.537191
  H      -8.853742      4.341315      9.050018
  H       4.310789     -2.585988      6.077832
  H       3.397879     -1.546147      7.209917
  H       3.446820     -3.318345      7.445537
  H       2.841366     -4.464626      5.290099
  H       2.289222     -5.916217      3.619453
  H       0.605837     -6.764663      1.994015
  H      -2.273887     -3.269128      0.956271
  H      -3.743374     -4.012046      1.585030
  H      -5.781446     -2.571488      1.459483
  H      -6.753628     -0.272026      1.490885
  H      -1.884374     -0.773176      1.815807
  H      -0.421434     -2.758837      4.757571
  H      -8.250102     -7.924608     13.268309
  H      -7.339616     -6.390351     13.144406
  H      -9.109489     -6.380882     12.991072
  H      -8.034735     -5.161493     11.063085
  H      -7.891254     -7.966120      8.621241
  H      -7.646890     -7.526417      6.171228
  H      -8.155424     -2.919641      4.839793
  H      -6.428760     -3.082277      5.066822
  H      -9.137051     -0.313559      4.981997
  H      -8.479324      1.804094      3.956400
  H      -4.929992     -1.302160      5.213293
  H      -7.817559     -3.707608      9.316972
  N      -3.579773      4.383724      2.388421
  N      -3.584517      5.338041      1.508750
  H      -2.843723      5.386987      0.812803
  H      -4.331872      6.029601      1.498319
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.490123885594
  N      -3.108773      4.203625      5.121218
  Mo     -3.726706      3.011026      3.520999
  N      -4.232139      1.325656      4.679383
  C      -3.117888      0.537600      5.182109
  C      -1.966223      1.471517      5.474221
  N      -1.652518      2.355194      4.295789
  C      -0.890784      3.548554      4.770706
  C      -1.802831      4.374539      5.677152
  C      -0.876540      1.593460      3.260631
  C      -1.517378      1.874344      1.913930
  N      -2.950638      1.752691      2.072412
  H      -1.482446      5.431549      5.655894
  H      -1.741906      4.040555      6.729434
  H      -0.591040      4.120074      3.882697
  H       0.015832      3.210257      5.296120
  H      -1.131794      1.208034      1.126322
  H      -1.285315      2.908243      1.605600
  H      -0.949301      0.526961      3.507497
  H       0.183112      1.883446      3.309751
  H      -3.373046      0.012112      6.118357
  H      -2.841040     -0.243735      4.449405
  H      -2.252179      2.121577      6.306697
  H      -1.047094      0.930454      5.749814
  C     -12.728041      2.960897      7.996199
  C     -11.276003      3.344491      8.199442
  O     -10.891523      4.511724      8.237967
  N     -10.433184      2.262026      8.333688
  C      -9.039782      2.250690      8.514527
  C      -8.366656      1.033994      8.322280
  C      -6.991129      0.947187      8.478800
  C      -6.282126      2.082980      8.842290
  F      -4.929557      1.993680      8.930677
  C      -6.917494      3.312739      9.046927
  C      -6.127009      4.540132      9.374820
  O      -5.239914      4.545585     10.211290
  C      -6.411040      5.763883      8.490196
  C      -5.986815      5.352207      7.104766
  C      -6.953760      4.958713      6.156366
  C      -6.549229      4.356384      4.977734
  N      -5.250559      4.175915      4.700980
  C      -4.301748      4.585160      5.596713
  C      -4.638268      5.199903      6.813736
  C      -8.305525      3.388071      8.868728
  C       3.373299     -2.505497      6.692823
  C       2.126162     -2.623713      5.840965
  O       1.286221     -1.730251      5.755442
  N       2.029723     -3.826228      5.171521
  C       1.035506     -4.261737      4.280697
  C       1.317273     -5.389105      3.487175
  C       0.389411     -5.864757      2.568802
  C      -0.819731     -5.196795      2.425869
  F      -1.714619     -5.674442      1.521720
  C      -1.148554     -4.090868      3.214214
  C      -2.426950     -3.326380      3.112311
  O      -2.890370     -2.774022      4.102912
  C      -3.082555     -3.168196      1.736240
  C      -3.763646     -1.832599      1.639381
  C      -5.151886     -1.679425      1.559861
  C      -5.684411     -0.389752      1.603833
  N      -4.945998      0.715298      1.729735
  C      -3.602389      0.571509      1.827825
  C      -2.978876     -0.685175      1.736364
  C      -0.206720     -3.634831      4.151698
  C      -8.151045     -6.979690     12.776196
  C      -8.042526     -7.209889     11.282606
  O      -8.010993     -8.328060     10.778059
  N      -7.982679     -6.040021     10.548835
  C      -7.869531     -5.873492      9.161313
  C      -7.832139     -6.950926      8.255230
  C      -7.711846     -6.699034      6.893478
  C      -7.626687     -5.394779      6.427680
  F      -7.510934     -5.224476      5.082598
  C      -7.662456     -4.292853      7.294622
  C      -7.559364     -2.852319      6.901798
  O      -7.644152     -1.974209      7.753971
  C      -7.330463     -2.508451      5.438787
  C      -7.107127     -1.043815      5.144149
  C      -8.089865     -0.061093      4.899536
  C      -7.712615      1.120396      4.323260
  N      -6.468808      1.538912      4.221330
  C      -5.470311      0.745792      4.686542
  C      -5.755128     -0.584438      5.079604
  C      -7.788532     -4.570822      8.665368
  H     -12.851060      2.356059      7.085863
  H     -13.099793      2.367662      8.844114
  H     -13.324577      3.873157      7.905576
  H     -10.860915      1.346122      8.225570
  H      -8.917533      0.139710      8.028788
  H      -6.485426      0.000099      8.298319
  H      -5.830475      6.605023      8.886248
  H      -7.480831      6.011094      8.496140
  H      -8.014640      5.084438      6.365801
  H      -7.256341      4.000577      4.231751
  H      -3.867021      5.449489      7.542019
  H      -8.827229      4.330908      9.003592
  H       4.279303     -2.572802      6.072952
  H       3.360221     -1.540142      7.206792
  H       3.417936     -3.312775      7.437815
  H       2.819951     -4.457237      5.278408
  H       2.278797     -5.896331      3.587363
  H       0.597008     -6.742428      1.957710
  H      -2.313063     -3.272771      0.957651
  H      -3.785944     -4.002957      1.590113
  H      -5.810165     -2.544378      1.478059
  H      -6.763671     -0.237399      1.524938
  H      -1.896313     -0.779164      1.830125
  H      -0.452708     -2.771815      4.763464
  H      -8.193521     -7.950174     13.278787
  H      -7.284516     -6.415296     13.150389
  H      -9.056010     -6.404762     13.020653
  H      -8.007405     -5.176108     11.084199
  H      -7.895094     -7.969110      8.628415
  H      -7.682756     -7.519621      6.176856
  H      -8.184726     -2.902901      4.864911
  H      -6.460633     -3.081783      5.085407
  H      -9.151318     -0.304232      4.979494
  H      -8.482674      1.809642      3.952279
  H      -4.945666     -1.295391      5.247528
  H      -7.812103     -3.713375      9.341209
  N      -3.550572      4.392138      2.401233
  N      -3.559362      5.351482      1.529216
  H      -2.855129      5.367853      0.793955
  H      -4.285274      6.065789      1.556675
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.492237468649
  N      -3.120276      4.198078      5.157005
  Mo     -3.726303      3.012900      3.544491
  N      -4.248098      1.330164      4.698506
  C      -3.140006      0.535886      5.204200
  C      -1.985091      1.461512      5.504585
  N      -1.666210      2.349558      4.329248
  C      -0.904390      3.541682      4.810974
  C      -1.817117      4.361973      5.719779
  C      -0.881154      1.585956      3.300127
  C      -1.510166      1.864718      1.948260
  N      -2.945409      1.755401      2.100540
  H      -1.492773      5.418208      5.711073
  H      -1.760896      4.017534      6.769316
  H      -0.606910      4.118251      3.925215
  H       0.003120      3.203097      5.334960
  H      -1.125016      1.189094      1.168390
  H      -1.269510      2.895280      1.634269
  H      -0.960284      0.519281      3.544543
  H       0.178985      1.872361      3.359221
  H      -3.401751      0.013932      6.141284
  H      -2.864223     -0.246902      4.472950
  H      -2.269030      2.106215      6.342180
  H      -1.069972      0.912656      5.777690
  C     -12.672070      2.974299      7.796737
  C     -11.224541      3.353198      8.042550
  O     -10.833019      4.519982      8.074694
  N     -10.393088      2.268567      8.222380
  C      -9.005955      2.255502      8.448749
  C      -8.327478      1.038542      8.281813
  C      -6.955584      0.954150      8.478182
  C      -6.255553      2.090823      8.855806
  F      -4.905170      2.000173      8.978248
  C      -6.898383      3.320339      9.040256
  C      -6.132235      4.556855      9.387062
  O      -5.254225      4.574989     10.234377
  C      -6.426744      5.776271      8.499749
  C      -6.011370      5.366673      7.111889
  C      -6.972757      4.984769      6.152125
  C      -6.559253      4.378761      4.976602
  N      -5.257784      4.183149      4.713358
  C      -4.314655      4.586776      5.619785
  C      -4.661735      5.203536      6.831960
  C      -8.282194      3.392682      8.821691
  C       3.316604     -2.527297      6.692951
  C       2.071957     -2.644333      5.836322
  O       1.231343     -1.749705      5.748501
  N       1.977957     -3.846574      5.164130
  C       0.986438     -4.278327      4.267318
  C       1.272371     -5.396217      3.461113
  C       0.344699     -5.865360      2.537857
  C      -0.867232     -5.199721      2.402350
  F      -1.761244     -5.671336      1.493808
  C      -1.199444     -4.102694      3.202562
  C      -2.479482     -3.339605      3.109249
  O      -2.944184     -2.800605      4.106450
  C      -3.135904     -3.164273      1.734857
  C      -3.800779     -1.818646      1.648438
  C      -5.188050     -1.648624      1.573299
  C      -5.706380     -0.352060      1.626428
  N      -4.953051      0.744185      1.753308
  C      -3.611042      0.583110      1.848321
  C      -3.002604     -0.680873      1.751550
  C      -0.258848     -3.655101      4.145739
  C      -8.016033     -7.008543     12.795837
  C      -7.930404     -7.232805     11.299322
  O      -7.894855     -8.349885     10.789500
  N      -7.896064     -6.059004     10.568415
  C      -7.807612     -5.886426      9.179227
  C      -7.773670     -6.961147      8.268477
  C      -7.679383     -6.704042      6.905038
  C      -7.615962     -5.396915      6.442111
  F      -7.527684     -5.221285      5.095508
  C      -7.648399     -4.297455      7.313752
  C      -7.566735     -2.854545      6.923443
  O      -7.659805     -1.980150      7.778609
  C      -7.347653     -2.503864      5.459992
  C      -7.129587     -1.037840      5.160201
  C      -8.114401     -0.058087      4.905465
  C      -7.734156      1.129364      4.337133
  N      -6.488930      1.551461      4.240801
  C      -5.490837      0.758124      4.704317
  C      -5.779402     -0.572325      5.100306
  C      -7.748897     -4.581036      8.685977
  H     -12.767623      2.353424      6.893376
  H     -13.076050      2.398425      8.642482
  H     -13.259983      3.888217      7.669510
  H     -10.820479      1.352593      8.112561
  H      -8.863555      0.140229      7.973971
  H      -6.450530      0.002772      8.313709
  H      -5.841082      6.619268      8.886118
  H      -7.496438      6.024809      8.521859
  H      -8.035480      5.118283      6.350583
  H      -7.262175      4.028343      4.223642
  H      -3.895192      5.446329      7.568587
  H      -8.808169      4.335729      8.940255
  H       4.224993     -2.594048      6.075659
  H       3.302356     -1.562460      7.208604
  H       3.358106     -3.336072      7.437229
  H       2.768366     -4.477436      5.271237
  H       2.236394     -5.901045      3.555462
  H       0.554710     -6.736309      1.917082
  H      -2.371418     -3.273551      0.951836
  H      -3.852724     -3.987533      1.586400
  H      -5.856484     -2.506043      1.488351
  H      -6.784554     -0.186277      1.558692
  H      -1.920719     -0.786537      1.846679
  H      -0.507795     -2.800838      4.769036
  H      -8.039005     -7.981222     13.296216
  H      -7.149225     -6.435305     13.157139
  H      -8.923669     -6.444533     13.057406
  H      -7.921512     -5.197189     11.107371
  H      -7.819508     -7.981510      8.639515
  H      -7.654609     -7.522594      6.185144
  H      -8.205926     -2.895569      4.889844
  H      -6.478550     -3.075147      5.100359
  H      -9.175966     -0.305192      4.978623
  H      -8.503128      1.821238      3.965660
  H      -4.969573     -1.282183      5.274159
  H      -7.770801     -3.725685      9.365305
  N      -3.513790      4.403485      2.435370
  N      -3.522384      5.371367      1.578312
  H      -2.857725      5.363904      0.805018
  H      -4.221047      6.111602      1.645832
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.494225660924
  N      -3.125311      4.193203      5.169550
  Mo     -3.714192      3.007280      3.550499
  N      -4.256497      1.335297      4.702980
  C      -3.157212      0.537433      5.223049
  C      -1.999362      1.457158      5.530289
  N      -1.669406      2.341695      4.354511
  C      -0.908931      3.534986      4.838438
  C      -1.826311      4.355422      5.741507
  C      -0.873456      1.571635      3.336787
  C      -1.487301      1.842686      1.976782
  N      -2.924909      1.744917      2.119101
  H      -1.499229      5.410996      5.738584
  H      -1.778453      4.008164      6.790820
  H      -0.610926      4.111231      3.952416
  H      -0.002558      3.199513      5.366271
  H      -1.099411      1.155328      1.208749
  H      -1.238878      2.868938      1.654059
  H      -0.958542      0.505603      3.583221
  H       0.186805      1.855199      3.405466
  H      -3.430029      0.025505      6.162804
  H      -2.879821     -0.252131      4.499937
  H      -2.284882      2.102902      6.366745
  H      -1.090650      0.901080      5.809884
  C     -12.659699      2.987294      7.738688
  C     -11.211296      3.363584      7.984935
  O     -10.809265      4.528315      7.974866
  N     -10.390614      2.280915      8.217551
  C      -9.005346      2.269821      8.458262
  C      -8.327528      1.047723      8.331056
  C      -6.955672      0.968854      8.539783
  C      -6.256409      2.114396      8.890638
  F      -4.906913      2.025163      9.021591
  C      -6.899673      3.348395      9.040225
  C      -6.144774      4.596515      9.370133
  O      -5.276394      4.638203     10.227358
  C      -6.450726      5.803967      8.468295
  C      -6.036288      5.387688      7.082584
  C      -6.987776      5.010518      6.110951
  C      -6.561197      4.397257      4.942988
  N      -5.257537      4.187757      4.697822
  C      -4.322878      4.590257      5.615783
  C      -4.683815      5.215145      6.818973
  C      -8.282875      3.414680      8.808822
  C       3.260185     -2.552152      6.714551
  C       2.021154     -2.667289      5.849335
  O       1.182414     -1.770430      5.754887
  N       1.928857     -3.870446      5.177626
  C       0.942362     -4.299756      4.273135
  C       1.234911     -5.410351      3.458862
  C       0.310883     -5.875243      2.528975
  C      -0.902941     -5.212337      2.394642
  F      -1.792717     -5.679835      1.479703
  C      -1.241422     -4.122360      3.202268
  C      -2.522777     -3.361045      3.110147
  O      -2.993134     -2.832181      4.110089
  C      -3.173991     -3.172725      1.734395
  C      -3.821798     -1.817644      1.652946
  C      -5.207190     -1.630230      1.576468
  C      -5.710570     -0.327089      1.634481
  N      -4.943096      0.760043      1.764082
  C      -3.603584      0.580860      1.860456
  C      -3.010196     -0.689966      1.762376
  C      -0.305360     -3.680289      4.152753
  C      -7.889835     -7.034724     12.778101
  C      -7.822762     -7.252170     11.279439
  O      -7.781353     -8.367313     10.763936
  N      -7.812539     -6.074979     10.552537
  C      -7.745496     -5.896235      9.162509
  C      -7.712806     -6.967657      8.246950
  C      -7.641412     -6.704720      6.882827
  C      -7.598803     -5.394878      6.424048
  F      -7.534250     -5.213544      5.076841
  C      -7.629983     -4.298659      7.300597
  C      -7.569323     -2.852851      6.914718
  O      -7.671301     -1.982758      7.773653
  C      -7.357815     -2.495906      5.451544
  C      -7.146573     -1.029517      5.150292
  C      -8.131046     -0.052493      4.886400
  C      -7.746716      1.141157      4.327086
  N      -6.499942      1.566516      4.240563
  C      -5.505354      0.771070      4.705022
  C      -5.798102     -0.558520      5.100579
  C      -7.707998     -4.588392      8.673214
  H     -12.750820      2.330426      6.860244
  H     -13.077326      2.450152      8.603464
  H     -13.238618      3.900074      7.567530
  H     -10.822022      1.363609      8.137573
  H      -8.857795      0.138737      8.044448
  H      -6.452622      0.010725      8.405540
  H      -5.863696      6.653056      8.840268
  H      -7.520421      6.052445      8.498798
  H      -8.052763      5.150962      6.293933
  H      -7.257536      4.047879      4.182975
  H      -3.924831      5.456918      7.564464
  H      -8.809365      4.360161      8.903175
  H       4.172669     -2.621646      6.103045
  H       3.244987     -1.586688      7.229486
  H       3.294065     -3.360651      7.460006
  H       2.718091     -4.502129      5.289050
  H       2.200727     -5.912720      3.552114
  H       0.525378     -6.740941      1.901799
  H      -2.411435     -3.288473      0.950494
  H      -3.904049     -3.984215      1.583877
  H      -5.885583     -2.479718      1.486972
  H      -6.786731     -0.147424      1.570545
  H      -1.929596     -0.807430      1.862065
  H      -0.559332     -2.832649      4.783455
  H      -7.894191     -8.009604     13.275218
  H      -7.024431     -6.452490     13.129254
  H      -8.800858     -6.482640     13.054391
  H      -7.840498     -5.215535     11.095346
  H      -7.742240     -7.990083      8.614737
  H      -7.619035     -7.520644      6.159409
  H      -8.219368     -2.885227      4.884183
  H      -6.487655     -3.062589      5.087002
  H      -9.192782     -0.303735      4.949920
  H      -8.513112      1.836192      3.955457
  H      -4.989038     -1.267997      5.281951
  H      -7.729918     -3.735577      9.356232
  N      -3.464468      4.401599      2.445919
  N      -3.472334      5.375742      1.601046
  H      -2.851415      5.348002      0.791384
  H      -4.138030      6.142827      1.705430
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.496259006242
  N      -3.129477      4.186873      5.210350
  Mo     -3.706983      3.004444      3.585325
  N      -4.272558      1.346978      4.732980
  C      -3.183932      0.539588      5.263191
  C      -2.019263      1.448803      5.576890
  N      -1.676941      2.330506      4.402844
  C      -0.913643      3.521556      4.889768
  C      -1.832957      4.344073      5.789346
  C      -0.876006      1.554326      3.392064
  C      -1.478460      1.821750      2.025981
  N      -2.917780      1.738230      2.163363
  H      -1.500841      5.398135      5.791604
  H      -1.793307      3.993968      6.838236
  H      -0.614698      4.097760      4.003899
  H      -0.008804      3.185908      5.419801
  H      -1.091631      1.123356      1.267628
  H      -1.221750      2.843689      1.695743
  H      -0.968445      0.488668      3.638924
  H       0.185229      1.832484      3.466392
  H      -3.467514      0.035899      6.204130
  H      -2.909883     -0.255961      4.545335
  H      -2.302922      2.095658      6.413108
  H      -1.119222      0.881197      5.861286
  C     -12.610476      2.970228      7.506373
  C     -11.172702      3.351912      7.800713
  O     -10.771337      4.517358      7.787694
  N     -10.359752      2.274999      8.081678
  C      -8.983463      2.274044      8.372114
  C      -8.291880      1.056886      8.273257
  C      -6.926089      0.992129      8.529314
  C      -6.248356      2.146147      8.896897
  F      -4.903068      2.071148      9.068565
  C      -6.906785      3.375090      9.021406
  C      -6.179719      4.634991      9.372950
  O      -5.327348      4.685076     10.245852
  C      -6.479132      5.839264      8.462820
  C      -6.056658      5.416660      7.081894
  C      -6.997768      5.049081      6.097592
  C      -6.559955      4.427832      4.938126
  N      -5.256565      4.200360      4.712587
  C      -4.328953      4.595676      5.642747
  C      -4.700665      5.228099      6.838119
  C      -8.283078      3.426116      8.744528
  C       3.199180     -2.599893      6.706804
  C       1.959906     -2.708088      5.841200
  O       1.125292     -1.806897      5.747472
  N       1.861392     -3.910026      5.168161
  C       0.872864     -4.331854      4.261813
  C       1.163820     -5.433578      3.434985
  C       0.236273     -5.889558      2.503727
  C      -0.978400     -5.226083      2.380221
  F      -1.871279     -5.684638      1.463809
  C      -1.314828     -4.144379      3.199851
  C      -2.595785     -3.380923      3.119007
  O      -3.063862     -2.863436      4.125886
  C      -3.249676     -3.173604      1.746840
  C      -3.874672     -1.806414      1.678825
  C      -5.257338     -1.594707      1.611142
  C      -5.738972     -0.283574      1.680911
  N      -4.951702      0.790124      1.810987
  C      -3.615223      0.585888      1.898955
  C      -3.043394     -0.693419      1.792108
  C      -0.376240     -3.712711      4.152552
  C      -7.695182     -7.068695     12.774929
  C      -7.662881     -7.274836     11.273536
  O      -7.622488     -8.386046     10.748752
  N      -7.682908     -6.092839     10.554769
  C      -7.651989     -5.904178      9.164503
  C      -7.632314     -6.969242      8.240711
  C      -7.597936     -6.696223      6.876894
  C      -7.578656     -5.382673      6.426577
  F      -7.551340     -5.191567      5.079511
  C      -7.597212     -4.292809      7.311549
  C      -7.559057     -2.842880      6.935176
  O      -7.659345     -1.979456      7.802207
  C      -7.371323     -2.475437      5.471331
  C      -7.169146     -1.008343      5.177941
  C      -8.153816     -0.032205      4.921919
  C      -7.770511      1.171719      4.376717
  N      -6.522238      1.597799      4.288965
  C      -5.529452      0.793328      4.738244
  C      -5.823006     -0.535354      5.127880
  C      -7.638664     -4.592809      8.683551
  H     -12.668144      2.298859      6.635806
  H     -13.059216      2.447025      8.364295
  H     -13.183460      3.879301      7.298619
  H     -10.784363      1.354767      7.998228
  H      -8.800583      0.139922      7.971454
  H      -6.409713      0.037756      8.416842
  H      -5.890376      6.689291      8.830803
  H      -7.547592      6.093372      8.490992
  H      -8.064228      5.200602      6.263551
  H      -7.250334      4.084078      4.169729
  H      -3.949433      5.465202      7.593267
  H      -8.821198      4.366632      8.819479
  H       4.111330     -2.673322      6.094915
  H       3.188961     -1.634842      7.222882
  H       3.228204     -3.409504      7.451528
  H       2.648440     -4.544945      5.277108
  H       2.130545     -5.936143      3.519400
  H       0.448861     -6.748795      1.866747
  H      -2.494776     -3.296507      0.956895
  H      -3.997263     -3.969425      1.597599
  H      -5.950112     -2.432526      1.519718
  H      -6.812603     -0.084951      1.628360
  H      -1.964294     -0.827980      1.888481
  H      -0.629052     -2.872599      4.794074
  H      -7.676915     -8.047023     13.265197
  H      -6.827255     -6.479642     13.108660
  H      -8.605404     -6.528637     13.077216
  H      -7.706424     -5.237434     11.104264
  H      -7.643165     -7.994578      8.601704
  H      -7.587004     -7.507026      6.147260
  H      -8.242684     -2.859489      4.914900
  H      -6.504890     -3.036016      5.089279
  H      -9.214889     -0.286894      4.984850
  H      -8.537165      1.873279      4.019031
  H      -5.014643     -1.246748      5.305538
  H      -7.651742     -3.744762      9.372989
  N      -3.418973      4.401789      2.486022
  N      -3.427343      5.385069      1.656195
  H      -2.855527      5.345027      0.810704
  H      -4.053484      6.179499      1.800077
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.498434429406
  N      -3.126660      4.185966      5.257640
  Mo     -3.687660      3.004415      3.629606
  N      -4.286169      1.367505      4.769757
  C      -3.212877      0.552091      5.322888
  C      -2.040783      1.449365      5.645442
  N      -1.676137      2.320469      4.472221
  C      -0.910005      3.508837      4.961236
  C      -1.834960      4.339207      5.849435
  C      -0.870285      1.532980      3.473588
  C      -1.455436      1.795773      2.098286
  N      -2.896897      1.730048      2.223533
  H      -1.496848      5.391303      5.852692
  H      -1.809897      3.991813      6.899685
  H      -0.603936      4.080750      4.075023
  H      -0.010614      3.172767      5.499785
  H      -1.067668      1.085023      1.352151
  H      -1.186900      2.812348      1.761181
  H      -0.973052      0.468717      3.723908
  H       0.192339      1.803411      3.555526
  H      -3.515906      0.061654      6.264525
  H      -2.938818     -0.253449      4.616116
  H      -2.326104      2.103247      6.475405
  H      -1.153646      0.868752      5.944059
  C     -12.585314      2.950914      7.264440
  C     -11.161041      3.343569      7.603715
  O     -10.760657      4.508591      7.570130
  N     -10.359063      2.277763      7.951094
  C      -8.994230      2.290286      8.293580
  C      -8.292773      1.075286      8.244242
  C      -6.935873      1.026081      8.549752
  C      -6.279917      2.192833      8.916991
  F      -4.940952      2.133675      9.133422
  C      -6.949943      3.419059      8.998218
  C      -6.241608      4.687741      9.359930
  O      -5.419453      4.747362     10.260206
  C      -6.524492      5.889807      8.440219
  C      -6.076590      5.460036      7.069539
  C      -7.000895      5.101896      6.068171
  C      -6.546869      4.471038      4.920758
  N      -5.245178      4.223805      4.724301
  C      -4.329392      4.610558      5.670814
  C      -4.715889      5.254122      6.855117
  C      -8.315648      3.454467      8.671681
  C       3.127940     -2.694274      6.686577
  C       1.887047     -2.784758      5.821668
  O       1.062564     -1.874347      5.733203
  N       1.774614     -3.981630      5.142593
  C       0.781349     -4.387020      4.233747
  C       1.065637     -5.477665      3.390454
  C       0.133236     -5.916876      2.456126
  C      -1.078999     -5.247293      2.345935
  F      -1.976793     -5.688867      1.426201
  C      -1.408870     -4.176304      3.181896
  C      -2.686154     -3.405336      3.114397
  O      -3.151863     -2.902421      4.129801
  C      -3.338211     -3.168739      1.745912
  C      -3.931681     -1.786337      1.697841
  C      -5.309113     -1.541155      1.634429
  C      -5.760613     -0.220875      1.721487
  N      -4.948346      0.832985      1.862568
  C      -3.617050      0.594650      1.946556
  C      -3.074083     -0.694832      1.825219
  C      -0.466128     -3.762248      4.138172
  C      -7.470821     -7.087330     12.774586
  C      -7.465836     -7.287630     11.272225
  O      -7.415450     -8.395938     10.742809
  N      -7.522782     -6.104488     10.558202
  C      -7.524433     -5.910821      9.168199
  C      -7.506764     -6.971821      8.239803
  C      -7.506100     -6.692615      6.876804
  C      -7.517708     -5.377245      6.431771
  F      -7.522347     -5.180525      5.085313
  C      -7.534968     -4.291678      7.321489
  C      -7.527748     -2.838599      6.952002
  O      -7.631735     -1.981208      7.825044
  C      -7.362218     -2.463799      5.487282
  C      -7.176524     -0.995624      5.200601
  C      -8.165988     -0.028294      4.947106
  C      -7.790305      1.186603      4.415239
  N      -6.543587      1.621570      4.331886
  C      -5.549947      0.815930      4.774133
  C      -5.835000     -0.512746      5.157158
  C      -7.542972     -4.597841      8.692530
  H     -12.608405      2.252031      6.414049
  H     -13.067034      2.455098      8.120780
  H     -13.149818      3.851974      7.005017
  H     -10.777789      1.354009      7.877492
  H      -8.783245      0.147966      7.942861
  H      -6.402531      0.077003      8.477819
  H      -5.941239      6.740589      8.815293
  H      -7.592518      6.147696      8.448090
  H      -8.068946      5.265619      6.210439
  H      -7.227247      4.133497      4.140524
  H      -3.977311      5.486873      7.623819
  H      -8.862268      4.392135      8.711052
  H       4.038513     -2.774494      6.073148
  H       3.128760     -1.731740      7.207433
  H       3.148237     -3.507844      7.427268
  H       2.556020     -4.624527      5.245608
  H       2.030791     -5.984891      3.463909
  H       0.340352     -6.767684      1.806112
  H      -2.589584     -3.298100      0.951507
  H      -4.106578     -3.943718      1.592449
  H      -6.020806     -2.361747      1.532498
  H      -6.829474      0.003466      1.673925
  H      -1.998240     -0.853816      1.920797
  H      -0.714295     -2.930498      4.792503
  H      -7.424082     -8.066707     13.260882
  H      -6.607198     -6.483273     13.092357
  H      -8.384888     -6.565850     13.097235
  H      -7.550846     -5.251460     11.111280
  H      -7.493015     -7.998678      8.596178
  H      -7.497705     -7.500156      6.143537
  H      -8.239333     -2.851478      4.942163
  H      -6.495158     -3.013245      5.091536
  H      -9.225065     -0.293061      5.004660
  H      -8.560785      1.887865      4.067394
  H      -5.023850     -1.219935      5.337704
  H      -7.555810     -3.752656      9.385495
  N      -3.358005      4.401581      2.530506
  N      -3.364369      5.396096      1.717308
  H      -2.840616      5.352814      0.840630
  H      -3.946728      6.216955      1.896765
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.500609316991
  N      -3.124687      4.187601      5.312644
  Mo     -3.666402      3.008351      3.681262
  N      -4.296047      1.389697      4.813399
  C      -3.236159      0.566554      5.385837
  C      -2.056857      1.452151      5.716812
  N      -1.671640      2.315808      4.547384
  C      -0.906085      3.502391      5.040981
  C      -1.838583      4.338581      5.918331
  C      -0.861353      1.519996      3.559198
  C      -1.430179      1.780070      2.175904
  N      -2.872036      1.729814      2.289871
  H      -1.496977      5.389398      5.922770
  H      -1.827210      3.993920      6.969510
  H      -0.591604      4.071156      4.155957
  H      -0.012480      3.165367      5.588276
  H      -1.042256      1.059821      1.439086
  H      -1.149987      2.791972      1.834906
  H      -0.972818      0.457329      3.812473
  H       0.201957      1.784584      3.650400
  H      -3.557440      0.087610      6.326928
  H      -2.963008     -0.247412      4.687845
  H      -2.343265      2.111467      6.541536
  H      -1.180310      0.861300      6.026510
  C     -12.517150      2.855454      6.967033
  C     -11.116990      3.275737      7.365987
  O     -10.729484      4.443493      7.317574
  N     -10.321996      2.230681      7.784955
  C      -8.975451      2.270061      8.191932
  C      -8.255215      1.065547      8.195110
  C      -6.913262      1.043023      8.559339
  C      -6.292759      2.227426      8.934433
  F      -4.963184      2.195660      9.205882
  C      -6.985753      3.443933      8.970948
  C      -6.312292      4.726300      9.353592
  O      -5.523941      4.798315     10.281903
  C      -6.580922      5.924501      8.423802
  C      -6.099410      5.492160      7.065046
  C      -7.005721      5.140373      6.047675
  C      -6.533936      4.503393      4.910775
  N      -5.233388      4.244687      4.743881
  C      -4.331565      4.624926      5.705852
  C      -4.734367      5.275811      6.880142
  C      -8.334608      3.451206      8.583191
  C       3.072439     -2.787287      6.630366
  C       1.824967     -2.858349      5.773572
  O       1.011306     -1.938460      5.695718
  N       1.693048     -4.049778      5.089729
  C       0.689047     -4.436408      4.185155
  C       0.958497     -5.516966      3.324815
  C       0.015075     -5.937901      2.393752
  C      -1.193368     -5.259273      2.303997
  F      -2.102982     -5.681743      1.387176
  C      -1.508271     -4.197941      3.157319
  C      -2.780042     -3.416789      3.110346
  O      -3.236436     -2.927615      4.136488
  C      -3.436105     -3.150254      1.749538
  C      -3.992757     -1.752030      1.722159
  C      -5.363258     -1.468906      1.666524
  C      -5.780067     -0.139951      1.772177
  N      -4.939724      0.890032      1.922773
  C      -3.614566      0.614200      1.999208
  C      -3.104793     -0.686160      1.861254
  C      -0.554895     -3.802764      4.110585
  C      -7.281249     -7.069091     12.794345
  C      -7.304833     -7.270650     11.292551
  O      -7.252982     -8.378267     10.763738
  N      -7.389725     -6.089521     10.579232
  C      -7.422585     -5.896930      9.189812
  C      -7.415274     -6.957395      8.261463
  C      -7.446109     -6.677828      6.899177
  C      -7.478396     -5.363040      6.454593
  F      -7.513213     -5.165950      5.108650
  C      -7.486073     -4.278302      7.344386
  C      -7.498438     -2.824723      6.976265
  O      -7.598780     -1.968493      7.851103
  C      -7.356844     -2.447097      5.509854
  C      -7.177754     -0.977601      5.236310
  C      -8.172938     -0.018132      4.990935
  C      -7.806371      1.209214      4.481244
  N      -6.561937      1.649989      4.399332
  C      -5.565384      0.839804      4.825558
  C      -5.840373     -0.490381      5.198982
  C      -7.462943     -4.584436      8.714932
  H     -12.489588      2.130636      6.139150
  H     -13.036548      2.380465      7.812775
  H     -13.076907      3.741083      6.651260
  H     -10.725286      1.299929      7.714942
  H      -8.718906      0.126774      7.888391
  H      -6.355396      0.106299      8.529972
  H      -6.014242      6.779695      8.813032
  H      -7.650251      6.176268      8.403349
  H      -8.075195      5.310619      6.168100
  H      -7.202022      4.168373      4.118851
  H      -4.010256      5.505316      7.662737
  H      -8.897375      4.379825      8.583261
  H       3.977679     -2.875278      6.010658
  H       3.088185     -1.827618      7.155816
  H       3.087973     -3.604572      7.366637
  H       2.467942     -4.702044      5.182227
  H       1.920797     -6.030903      3.382007
  H       0.210652     -6.780959      1.730693
  H      -2.697539     -3.289187      0.947877
  H      -4.226031     -3.902751      1.595252
  H      -6.096456     -2.268819      1.556189
  H      -6.843027      0.112414      1.732625
  H      -2.033629     -0.873628      1.954614
  H      -0.792239     -2.978154      4.777471
  H      -7.213783     -8.047277     13.280117
  H      -6.418381     -6.455343     13.094105
  H      -8.194019     -6.557626     13.135124
  H      -7.416062     -5.236504     11.132303
  H      -7.384945     -7.983905      8.617026
  H      -7.446487     -7.484963      6.165827
  H      -8.241524     -2.836039      4.978214
  H      -6.494986     -2.992283      5.097682
  H      -9.229742     -0.291046      5.042623
  H      -8.581657      1.911279      4.148458
  H      -5.028078     -1.195416      5.376261
  H      -7.469059     -3.739427      9.407721
  N      -3.302570      4.402725      2.583190
  N      -3.310656      5.411853      1.789073
  H      -2.836018      5.371163      0.884594
  H      -3.848017      6.254133      2.006799
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.502781035115
  N      -3.118641      4.191261      5.354231
  Mo     -3.636054      3.010096      3.722377
  N      -4.297842      1.405963      4.849353
  C      -3.249523      0.582253      5.446509
  C      -2.066537      1.459827      5.787319
  N      -1.658337      2.312535      4.620192
  C      -0.897390      3.500312      5.116721
  C      -1.840521      4.344060      5.977066
  C      -0.840501      1.505148      3.648668
  C      -1.388063      1.757484      2.255312
  N      -2.830063      1.723301      2.351197
  H      -1.497339      5.394235      5.979406
  H      -1.844691      4.006111      7.030246
  H      -0.571512      4.063415      4.232481
  H      -0.011329      3.165016      5.677281
  H      -0.997736      1.026276      1.530575
  H      -1.093607      2.763625      1.909657
  H      -0.961297      0.445217      3.908555
  H       0.222917      1.764635      3.752583
  H      -3.590893      0.116533      6.386927
  H      -2.971867     -0.240955      4.760879
  H      -2.358355      2.126350      6.604014
  H      -1.199791      0.862920      6.112520
  C     -12.492719      2.803825      6.758207
  C     -11.110098      3.246109      7.192974
  O     -10.724551      4.411844      7.111995
  N     -10.329280      2.221460      7.683061
  C      -8.997667      2.280918      8.133426
  C      -8.271192      1.082197      8.191003
  C      -6.941317      1.077961      8.593168
  C      -6.340855      2.276137      8.954830
  F      -5.018585      2.261618      9.261802
  C      -7.043953      3.487525      8.943654
  C      -6.389215      4.777118      9.329633
  O      -5.629486      4.860657     10.280173
  C      -6.633984      5.967187      8.383990
  C      -6.119543      5.527626      7.038709
  C      -7.006098      5.180345      6.003673
  C      -6.514708      4.534685      4.878336
  N      -5.214173      4.264820      4.744254
  C      -4.330042      4.640264      5.723178
  C      -4.752477      5.299856      6.885401
  C      -8.378769      3.476157      8.514551
  C       3.028332     -2.878078      6.572049
  C       1.773903     -2.930304      5.724106
  O       0.970331     -2.001469      5.657577
  N       1.623996     -4.115953      5.034451
  C       0.609743     -4.484219      4.134095
  C       0.864911     -5.554156      3.256630
  C      -0.088805     -5.957294      2.328650
  C      -1.293768     -5.270503      2.259241
  F      -2.214552     -5.674188      1.345284
  C      -1.594375     -4.219577      3.130051
  C      -2.861108     -3.429706      3.103015
  O      -3.310084     -2.956288      4.139603
  C      -3.518756     -3.133248      1.749272
  C      -4.036526     -1.719887      1.739742
  C      -5.398653     -1.398030      1.687234
  C      -5.779606     -0.060833      1.809104
  N      -4.911087      0.943262      1.971231
  C      -3.592947      0.629778      2.043896
  C      -3.118118     -0.681731      1.891768
  C      -0.630834     -3.842658      4.080319
  C      -7.112891     -7.067634     12.809256
  C      -7.159429     -7.271293     11.308267
  O      -7.105145     -8.378462     10.780210
  N      -7.268024     -6.091889     10.595869
  C      -7.326364     -5.900494      9.207514
  C      -7.326941     -6.960730      8.279566
  C      -7.383569     -6.681541      6.918250
  C      -7.433473     -5.367536      6.473906
  F      -7.492784     -5.170212      5.128819
  C      -7.434059     -4.283172      7.363418
  C      -7.463222     -2.830388      6.995438
  O      -7.558856     -1.976099      7.871130
  C      -7.341523     -2.451020      5.527003
  C      -7.165347     -0.979429      5.257417
  C      -8.169519     -0.031846      5.008647
  C      -7.812372      1.205385      4.517508
  N      -6.571636      1.656856      4.443917
  C      -5.569323      0.851002      4.864623
  C      -5.832512     -0.483632      5.231333
  C      -7.385228     -4.588494      8.733317
  H     -12.431471      2.045122      5.963565
  H     -13.043560      2.362524      7.601954
  H     -13.041563      3.673258      6.384315
  H     -10.726787      1.287157      7.632164
  H      -8.722895      0.134950      7.895741
  H      -6.369543      0.150088      8.607499
  H      -6.079224      6.823538      8.786914
  H      -7.702228      6.218411      8.331081
  H      -8.076605      5.357729      6.100625
  H      -7.168197      4.201277      4.073864
  H      -4.044865      5.527497      7.682911
  H      -8.947337      4.400162      8.474559
  H       3.927982     -2.972450      5.945676
  H       3.058327     -1.921757      7.102613
  H       3.040506     -3.699473      7.303373
  H       2.392825     -4.776743      5.115708
  H       1.824568     -6.073904      3.297815
  H       0.096057     -6.792143      1.652714
  H      -2.788931     -3.282945      0.941883
  H      -4.329132     -3.862800      1.592800
  H      -6.153328     -2.175817      1.567035
  H      -6.835172      0.220158      1.773580
  H      -2.052997     -0.899562      1.985863
  H      -0.858069     -3.025353      4.759179
  H      -7.027605     -8.044375     13.294686
  H      -6.251804     -6.444906     13.094222
  H      -8.024606     -6.564886     13.164572
  H      -7.293878     -5.238826     11.148721
  H      -7.282497     -7.986733      8.634534
  H      -7.390587     -7.488620      6.185214
  H      -8.232012     -2.843239      5.008230
  H      -6.484671     -2.995101      5.102983
  H      -9.223836     -0.315318      5.048480
  H      -8.593123      1.903608      4.190069
  H      -5.017591     -1.182691      5.413902
  H      -7.386450     -3.743464      9.425674
  N      -3.244091      4.400994      2.620974
  N      -3.252665      5.425393      1.847584
  H      -2.824084      5.389185      0.920022
  H      -3.746507      6.283986      2.102877
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.505148373743
  N      -3.119050      4.199724      5.407871
  Mo     -3.597786      3.016801      3.773905
  N      -4.291408      1.421031      4.894452
  C      -3.252633      0.602233      5.519382
  C      -2.072369      1.476349      5.876143
  N      -1.637953      2.320886      4.714472
  C      -0.890916      3.513374      5.218864
  C      -1.853681      4.360494      6.055339
  C      -0.804518      1.504124      3.764542
  C      -1.322663      1.746771      2.358276
  N      -2.763720      1.726888      2.428084
  H      -1.514387      5.411800      6.056791
  H      -1.877477      4.029822      7.110298
  H      -0.549072      4.072129      4.338172
  H      -0.015124      3.183533      5.798869
  H      -0.925497      1.006086      1.646835
  H      -1.012113      2.747554      2.010789
  H      -0.933812      0.446932      4.031348
  H       0.257249      1.761646      3.888778
  H      -3.615956      0.147529      6.456857
  H      -2.963360     -0.228162      4.847217
  H      -2.376750      2.148347      6.683586
  H      -1.213607      0.878811      6.220461
  C     -12.424523      2.670082      6.509265
  C     -11.068133      3.147424      6.988960
  O     -10.689717      4.312100      6.874603
  N     -10.303551      2.153683      7.561250
  C      -8.993932      2.246026      8.065594
  C      -8.255341      1.060904      8.189198
  C      -6.943329      1.086221      8.639583
  C      -6.372964      2.304167      8.987721
  F      -5.061894      2.316557      9.341273
  C      -7.094601      3.504363      8.917382
  C      -6.478592      4.811657      9.304859
  O      -5.759293      4.925952     10.283521
  C      -6.717018      5.984893      8.337915
  C      -6.161317      5.542828      7.009574
  C      -7.022027      5.193439      5.953996
  C      -6.501631      4.546273      4.840439
  N      -5.197567      4.277471      4.745055
  C      -4.339229      4.653279      5.744396
  C      -4.791378      5.315532      6.893101
  C      -8.409826      3.460459      8.436341
  C       3.008719     -2.982865      6.446172
  C       1.740542     -3.010613      5.617526
  O       0.950202     -2.069660      5.569671
  N       1.562381     -4.189323      4.922634
  C       0.529008     -4.533742      4.034922
  C       0.757346     -5.592971      3.137314
  C      -0.215733     -5.973174      2.220128
  C      -1.414372     -5.272843      2.182061
  F      -2.355817     -5.652577      1.279029
  C      -1.688269     -4.232496      3.073803
  C      -2.946691     -3.429104      3.077866
  O      -3.379932     -2.974311      4.129060
  C      -3.610012     -3.092572      1.736447
  C      -4.077330     -1.661861      1.752630
  C      -5.427334     -1.290876      1.705171
  C      -5.762235      0.055682      1.849775
  N      -4.857638      1.024130      2.029393
  C      -3.549354      0.662693      2.097738
  C      -3.120665     -0.661542      1.923332
  C      -0.705275     -3.878912      4.013070
  C      -7.011196     -6.999272     12.870671
  C      -7.069142     -7.220175     11.372349
  O      -7.013325     -8.332504     10.856368
  N      -7.190050     -6.048847     10.648691
  C      -7.261607     -5.872165      9.259425
  C      -7.267611     -6.941599      8.342687
  C      -7.337815     -6.676630      6.979327
  C      -7.395653     -5.367729      6.521741
  F      -7.468395     -5.183318      5.175417
  C      -7.391074     -4.274433      7.399976
  C      -7.427619     -2.826676      7.016717
  O      -7.522750     -1.963518      7.883280
  C      -7.316571     -2.457879      5.543683
  C      -7.137607     -0.985218      5.277968
  C      -8.153351     -0.052751      5.019428
  C      -7.806320      1.196131      4.554058
  N      -6.569755      1.659434      4.495758
  C      -5.560784      0.858951      4.911128
  C      -5.811255     -0.481678      5.269560
  C      -7.328917     -4.565057      8.772477
  H     -12.318619      1.876618      5.754615
  H     -13.012315      2.261358      7.344082
  H     -12.961862      3.515651      6.070116
  H     -10.689506      1.213897      7.529673
  H      -8.688770      0.102680      7.904521
  H      -6.356002      0.170732      8.704607
  H      -6.190691      6.853588      8.751893
  H      -7.787630      6.215296      8.249478
  H      -8.094674      5.368640      6.024905
  H      -7.133276      4.208963      4.020704
  H      -4.106199      5.544610      7.709166
  H      -8.990105      4.373923      8.348078
  H       3.897297     -3.086463      5.806075
  H       3.060852     -2.030628      6.982073
  H       3.020706     -3.808927      7.171838
  H       2.322674     -4.861730      4.985496
  H       1.712138     -6.122434      3.154249
  H      -0.050793     -6.799713      1.529436
  H      -2.893407     -3.254262      0.919739
  H      -4.444755     -3.793018      1.577363
  H      -6.208841     -2.038848      1.571206
  H      -6.807420      0.372939      1.820037
  H      -2.064588     -0.919580      2.016496
  H      -0.913072     -3.068196      4.705569
  H      -6.916734     -7.969997     13.365960
  H      -6.151699     -6.368711     13.141826
  H      -7.922001     -6.496996     13.228165
  H      -7.216036     -5.190209     11.192611
  H      -7.216772     -7.963535      8.707943
  H      -7.349514     -7.491142      6.254909
  H      -8.209289     -2.854381      5.033070
  H      -6.464363     -3.006847      5.115795
  H      -9.204176     -0.348221      5.041749
  H      -8.592691      1.890146      4.230649
  H      -4.993836     -1.174386      5.459268
  H      -7.326807     -3.713147      9.455922
  N      -3.185068      4.401622      2.671518
  N      -3.194598      5.445629      1.924770
  H      -2.801208      5.420912      0.981551
  H      -3.656182      6.310169      2.218061
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.507776539488
  N      -3.122344      4.219769      5.457431
  Mo     -3.559896      3.022316      3.833389
  N      -4.279611      1.433884      4.964919
  C      -3.244246      0.631538      5.620031
  C      -2.071753      1.510669      5.986674
  N      -1.613787      2.339464      4.823616
  C      -0.885938      3.543963      5.325331
  C      -1.871212      4.398086      6.128652
  C      -0.761862      1.505716      3.904929
  C      -1.248949      1.724304      2.484086
  N      -2.687849      1.719360      2.526342
  H      -1.539510      5.451674      6.120112
  H      -1.914020      4.083574      7.187737
  H      -0.528549      4.092052      4.444215
  H      -0.020519      3.228693      5.929144
  H      -0.844390      0.968703      1.792575
  H      -0.921308      2.716800      2.127297
  H      -0.898554      0.453320      4.188386
  H       0.297233      1.764299      4.048542
  H      -3.625412      0.191978      6.557983
  H      -2.937884     -0.208391      4.967779
  H      -2.391845      2.192413      6.779970
  H      -1.218271      0.919955      6.354610
  C     -12.334943      2.583984      6.183243
  C     -11.012295      3.089970      6.726215
  O     -10.633894      4.252880      6.593497
  N     -10.279530      2.123044      7.379885
  C      -9.001739      2.243279      7.953741
  C      -8.258184      1.071419      8.148162
  C      -6.972206      1.122888      8.662676
  C      -6.433343      2.355809      9.006903
  F      -5.140062      2.390227      9.421092
  C      -7.166221      3.543937      8.871968
  C      -6.587929      4.864167      9.264006
  O      -5.911154      5.005262     10.270119
  C      -6.804087      6.019975      8.273767
  C      -6.207987      5.571912      6.964553
  C      -7.040614      5.213672      5.887981
  C      -6.490089      4.556675      4.792392
  N      -5.181479      4.290723      4.738806
  C      -4.352148      4.675292      5.756766
  C      -4.837106      5.345100      6.887425
  C      -8.453887      3.472750      8.325175
  C       3.019440     -3.079615      6.259612
  C       1.727714     -3.085950      5.467348
  O       0.949054     -2.133886      5.446437
  N       1.513430     -4.259301      4.772792
  C       0.449708     -4.582106      3.913004
  C       0.637697     -5.632801      2.995793
  C      -0.366597     -5.991265      2.103700
  C      -1.557756     -5.276585      2.111063
  F      -2.531471     -5.632953      1.233028
  C      -1.791657     -4.245306      3.024196
  C      -3.040066     -3.427876      3.073700
  O      -3.445613     -2.992875      4.143614
  C      -3.721312     -3.049507      1.752573
  C      -4.129863     -1.601454      1.799008
  C      -5.464068     -1.174078      1.769446
  C      -5.743028      0.182518      1.940241
  N      -4.795003      1.107079      2.127303
  C      -3.499721      0.689831      2.179558
  C      -3.128856     -0.647605      1.979917
  C      -0.777020     -3.913380      3.937530
  C      -6.900914     -7.011110     12.931506
  C      -6.976450     -7.234193     11.433996
  O      -6.927216     -8.347062     10.918333
  N      -7.105255     -6.062665     10.711197
  C      -7.193625     -5.886768      9.323020
  C      -7.214542     -6.957110      8.407575
  C      -7.301702     -6.693759      7.044803
  C      -7.361668     -5.385212      6.586367
  F      -7.452009     -5.200563      5.241156
  C      -7.342350     -4.290759      7.463474
  C      -7.379947     -2.845227      7.077346
  O      -7.462678     -1.981765      7.943105
  C      -7.284653     -2.474298      5.602089
  C      -7.098435     -0.999290      5.340535
  C      -8.130559     -0.084710      5.076971
  C      -7.797393      1.177327      4.635488
  N      -6.564689      1.654525      4.583675
  C      -5.544120      0.863138      4.988095
  C      -5.780635     -0.486230      5.341758
  C      -7.263321     -4.579530      8.835619
  H     -12.179589      1.764535      5.465954
  H     -12.970701      2.200675      6.994400
  H     -12.849411      3.409012      5.682030
  H     -10.657264      1.179761      7.355869
  H      -8.673255      0.105593      7.863923
  H      -6.376302      0.218871      8.781517
  H      -6.300502      6.896412      8.699611
  H      -7.873325      6.236839      8.144795
  H      -8.114962      5.386083      5.931009
  H      -7.097453      4.209421      3.959111
  H      -4.176115      5.580534      7.721465
  H      -9.039427      4.376473      8.184247
  H       3.888276     -3.192400      5.594678
  H       3.099641     -2.130599      6.797708
  H       3.041574     -3.908989      6.981091
  H       2.265683     -4.942501      4.808584
  H       1.586725     -6.172323      2.977471
  H      -0.231416     -6.810979      1.398783
  H      -3.027055     -3.224724      0.919415
  H      -4.583196     -3.717127      1.599132
  H      -6.277177     -1.885962      1.629518
  H      -6.774161      0.541978      1.928016
  H      -2.084248     -0.952474      2.062720
  H      -0.955026     -3.106289      4.642720
  H      -6.801096     -7.981241     13.426742
  H      -6.038553     -6.380198     13.191971
  H      -7.806752     -6.507448     13.299199
  H      -7.124536     -5.203623     11.254620
  H      -7.162032     -7.978612      8.773802
  H      -7.325455     -7.509121      6.321741
  H      -8.183610     -2.867732      5.101293
  H      -6.441491     -3.030243      5.164223
  H      -9.177039     -0.394305      5.087679
  H      -8.592122      1.866673      4.321215
  H      -4.958428     -1.171885      5.533049
  H      -7.250352     -3.727158      9.518175
  N      -3.138075      4.392776      2.717172
  N      -3.145619      5.453814      1.994685
  H      -2.779017      5.436197      1.040942
  H      -3.586171      6.317708      2.320628
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.510568374242
  N      -3.123838      4.236327      5.485815
  Mo     -3.501532      3.024811      3.867667
  N      -4.236671      1.428184      5.010252
  C      -3.202376      0.653790      5.699802
  C      -2.050306      1.550575      6.082952
  N      -1.569341      2.369616      4.920381
  C      -0.874174      3.592016      5.423975
  C      -1.893345      4.442196      6.187404
  C      -0.683177      1.526240      4.040901
  C      -1.126876      1.720190      2.602678
  N      -2.562784      1.721412      2.606372
  H      -1.578428      5.500866      6.173152
  H      -1.958510      4.140893      7.249190
  H      -0.499608      4.133451      4.545694
  H      -0.021290      3.299863      6.057259
  H      -0.704630      0.954525      1.933002
  H      -0.784789      2.707287      2.242080
  H      -0.822764      0.476941      4.337443
  H       0.369208      1.793801      4.214275
  H      -3.600301      0.224085      6.636099
  H      -2.865545     -0.191043      5.069443
  H      -2.396874      2.237444      6.861015
  H      -1.198317      0.976059      6.478444
  C     -12.324524      2.437196      6.085747
  C     -11.017673      2.974346      6.638895
  O     -10.634239      4.129957      6.454887
  N     -10.303724      2.044079      7.362272
  C      -9.039375      2.197065      7.957464
  C      -8.292824      1.040599      8.219856
  C      -7.016516      1.123567      8.753286
  C      -6.490294      2.374392      9.053444
  F      -5.203976      2.432557      9.486341
  C      -7.230416      3.549370      8.856186
  C      -6.684840      4.891359      9.214091
  O      -6.030750      5.083039     10.228565
  C      -6.902032      6.009772      8.182591
  C      -6.271267      5.554422      6.891933
  C      -7.069162      5.176450      5.792914
  C      -6.478124      4.521350      4.716171
  N      -5.160997      4.275288      4.703314
  C      -4.368673      4.677950      5.741854
  C      -4.897403      5.346023      6.853624
  C      -8.507312      3.444372      8.286306
  C       3.062714     -3.162625      6.035919
  C       1.750784     -3.144437      5.277455
  O       0.988770     -2.177389      5.277495
  N       1.497127     -4.313333      4.587253
  C       0.404651     -4.613246      3.754517
  C       0.549879     -5.659222      2.823584
  C      -0.484278     -5.995067      1.956345
  C      -1.664052     -5.262173      2.003743
  F      -2.668654     -5.595089      1.151393
  C      -1.856129     -4.236690      2.932937
  C      -3.092051     -3.403364      3.023626
  O      -3.471756     -2.987012      4.109827
  C      -3.785263     -2.980824      1.721674
  C      -4.132376     -1.517828      1.801446
  C      -5.447402     -1.031415      1.783825
  C      -5.667960      0.333122      1.987929
  N      -4.676023      1.206904      2.194869
  C      -3.397627      0.729699      2.235562
  C      -3.088186     -0.616784      2.003175
  C      -0.811079     -3.926331      3.819609
  C      -6.991112     -6.916290     13.042536
  C      -7.036596     -7.167546     11.547961
  O      -6.981720     -8.290567     11.053364
  N      -7.145426     -6.008050     10.801182
  C      -7.205328     -5.857245      9.408240
  C      -7.215478     -6.945113      8.512612
  C      -7.275701     -6.708074      7.143165
  C      -7.319589     -5.407765      6.659041
  F      -7.385493     -5.247108      5.309467
  C      -7.309725     -4.296073      7.515959
  C      -7.333511     -2.859689      7.099545
  O      -7.429580     -1.978549      7.946692
  C      -7.212759     -2.512450      5.618749
  C      -7.019011     -1.040001      5.343907
  C      -8.066747     -0.152372      5.039666
  C      -7.743996      1.120939      4.617181
  N      -6.516230      1.618667      4.597234
  C      -5.489119      0.845585      5.019257
  C      -5.715011     -0.510662      5.375152
  C      -7.257698     -4.558618      8.894889
  H     -12.148386      1.580579      5.418133
  H     -12.984170      2.096260      6.896930
  H     -12.824741      3.233390      5.526273
  H     -10.679976      1.099821      7.374763
  H      -8.702458      0.063268      7.969145
  H      -6.422157      0.225339      8.919013
  H      -6.425879      6.906846      8.597812
  H      -7.973290      6.198095      8.027611
  H      -8.146823      5.333206      5.806244
  H      -7.054421      4.157808      3.868258
  H      -4.263908      5.595623      7.705450
  H      -9.097671      4.336356      8.097721
  H       3.912281     -3.290529      5.348849
  H       3.174094     -2.215720      6.572528
  H       3.089044     -3.993306      6.756089
  H       2.237634     -5.010052      4.600285
  H       1.490282     -6.212254      2.774731
  H      -0.380482     -6.810963      1.241461
  H      -3.110667     -3.165949      0.874230
  H      -4.672939     -3.613713      1.568607
  H      -6.291714     -1.702440      1.627940
  H      -6.681671      0.737436      1.988681
  H      -2.057991     -0.969821      2.079766
  H      -0.956990     -3.119269      4.533393
  H      -6.905812     -7.877395     13.558018
  H      -6.131676     -6.283489     13.308835
  H      -7.901986     -6.401528     13.382024
  H      -7.172212     -5.138993     11.328180
  H      -7.176264     -7.959616      8.899989
  H      -7.291363     -7.537403      6.435610
  H      -8.103337     -2.909349      5.106479
  H      -6.365438     -3.081028      5.204254
  H      -9.106468     -0.482602      5.022046
  H      -8.541921      1.800160      4.287148
  H      -4.887599     -1.182956      5.592020
  H      -7.252975     -3.693719      9.561921
  N      -3.076819      4.384878      2.744495
  N      -3.073777      5.461576      2.045046
  H      -2.719298      5.446606      1.087029
  H      -3.506480      6.318395      2.398963
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.513693085420
  N      -3.135190      4.259995      5.510322
  Mo     -3.468157      3.022193      3.909934
  N      -4.204202      1.432091      5.084726
  C      -3.169795      0.681911      5.796432
  C      -2.034812      1.598247      6.182353
  N      -1.542624      2.402520      5.012425
  C      -0.873889      3.644962      5.503185
  C      -1.919255      4.496991      6.228491
  C      -0.629333      1.545177      4.171511
  C      -1.041292      1.705110      2.720088
  N      -2.474838      1.712346      2.698045
  H      -1.619165      5.559672      6.198172
  H      -1.999297      4.216606      7.295137
  H      -0.489412      4.173459      4.620984
  H      -0.029626      3.380883      6.160106
  H      -0.606561      0.924740      2.075826
  H      -0.689495      2.684213      2.345387
  H      -0.768942      0.500506      4.486660
  H       0.417301      1.823363      4.362042
  H      -3.573318      0.262433      6.735238
  H      -2.814175     -0.168816      5.184495
  H      -2.399240      2.292567      6.945794
  H      -1.183385      1.038669      6.599800
  C     -12.218809      2.321416      5.845834
  C     -10.946230      2.886742      6.448184
  O     -10.561936      4.040691      6.247968
  N     -10.261694      1.985271      7.233759
  C      -9.024963      2.167919      7.878226
  C      -8.272516      1.027859      8.194282
  C      -7.018018      1.142778      8.775179
  C      -6.520932      2.407336      9.069584
  F      -5.253812      2.493381      9.549853
  C      -7.268633      3.566432      8.819106
  C      -6.762332      4.927247      9.162542
  O      -6.140536      5.158561     10.189995
  C      -6.986655      6.020371      8.105000
  C      -6.331031      5.557350      6.830335
  C      -7.100093      5.154975      5.718011
  C      -6.477726      4.493742      4.664084
  N      -5.156277      4.263422      4.681798
  C      -4.391904      4.689896      5.732229
  C      -4.953622      5.364340      6.823745
  C      -8.522654      3.429353      8.201961
  C       3.064795     -3.231250      5.842169
  C       1.734255     -3.186630      5.118275
  O       0.993993     -2.202140      5.134315
  N       1.436415     -4.352130      4.439726
  C       0.315817     -4.632041      3.636487
  C       0.419654     -5.678624      2.700568
  C      -0.642679     -5.997429      1.860658
  C      -1.809997     -5.247561      1.941725
  F      -2.843146     -5.563498      1.117215
  C      -1.962192     -4.222143      2.878379
  C      -3.186160     -3.374713      3.004155
  O      -3.542519     -2.972287      4.103628
  C      -3.892036     -2.914645      1.720347
  C      -4.176701     -1.439492      1.830346
  C      -5.469671     -0.894662      1.833185
  C      -5.630536      0.473448      2.074747
  N      -4.596285      1.295180      2.294919
  C      -3.338148      0.758306      2.309538
  C      -3.090734     -0.592657      2.042550
  C      -0.888409     -3.927164      3.736352
  C      -7.017487     -6.927073     13.118099
  C      -7.039974     -7.180288     11.623306
  O      -6.978251     -8.304587     11.130392
  N      -7.136647     -6.021607     10.872834
  C      -7.176319     -5.872896      9.478329
  C      -7.177068     -6.962831      8.584044
  C      -7.219211     -6.728357      7.212998
  C      -7.254718     -5.428185      6.726497
  F      -7.304664     -5.269255      5.376238
  C      -7.253257     -4.314510      7.582124
  C      -7.272512     -2.878531      7.162658
  O      -7.378796     -1.995911      8.008812
  C      -7.140768     -2.531448      5.682258
  C      -6.954355     -1.059933      5.407407
  C      -8.015897     -0.196610      5.080511
  C      -7.709509      1.093763      4.684189
  N      -6.485777      1.610492      4.679606
  C      -5.451088      0.847020      5.098213
  C      -5.664892     -0.512573      5.455688
  C      -7.218831     -4.574937      8.962063
  H     -12.000903      1.445667      5.215955
  H     -12.917185      2.000091      6.632710
  H     -12.695695      3.094966      5.235912
  H     -10.629221      1.037569      7.254035
  H      -8.657833      0.039105      7.946698
  H      -6.421301      0.252951      8.977459
  H      -6.532162      6.935046      8.507024
  H      -8.060023      6.185285      7.935353
  H      -8.180358      5.296501      5.707255
  H      -7.030507      4.110084      3.809180
  H      -4.340986      5.631585      7.686154
  H      -9.116827      4.308565      7.971203
  H       3.893146     -3.380693      5.133268
  H       3.211550     -2.285030      6.371896
  H       3.091276     -4.060029      6.565100
  H       2.162635     -5.063911      4.434194
  H       1.350600     -6.245369      2.625789
  H      -0.569814     -6.813808      1.141954
  H      -3.241191     -3.111493      0.856820
  H      -4.806245     -3.510865      1.575923
  H      -6.344496     -1.523600      1.668738
  H      -6.625337      0.919928      2.100851
  H      -2.075883     -0.990019      2.104454
  H      -1.002309     -3.116623      4.453644
  H      -6.940812     -7.887597     13.636549
  H      -6.161505     -6.294113     13.396460
  H      -7.933582     -6.411059     13.442583
  H      -7.171044     -5.151653     11.398180
  H      -7.145332     -7.976814      8.974188
  H      -7.227916     -7.559264      6.506690
  H      -8.027187     -2.927827      5.161932
  H      -6.288756     -3.099413      5.275678
  H      -9.047372     -0.549261      5.042095
  H      -8.512726      1.766483      4.353798
  H      -4.829423     -1.173597      5.681446
  H      -7.221730     -3.709009      9.628329
  N      -3.041910      4.363549      2.769617
  N      -3.031053      5.446206      2.079339
  H      -2.690445      5.429234      1.116342
  H      -3.452311      6.301849      2.449814
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.517101944954
  N      -3.140594      4.279411      5.525359
  Mo     -3.424563      3.007261      3.945253
  N      -4.153550      1.428775      5.164523
  C      -3.126099      0.704557      5.902850
  C      -2.013284      1.647337      6.289728
  N      -1.509467      2.430517      5.108697
  C      -0.867553      3.694198      5.581806
  C      -1.941380      4.549859      6.261444
  C      -0.565122      1.556569      4.315446
  C      -0.936023      1.677003      2.848892
  N      -2.366972      1.690071      2.796159
  H      -1.654907      5.615656      6.212056
  H      -2.041084      4.294544      7.333049
  H      -0.469437      4.205363      4.695051
  H      -0.035602      3.462690      6.265740
  H      -0.485535      0.879223      2.237751
  H      -0.573442      2.645756      2.456503
  H      -0.707162      0.517149      4.648652
  H       0.474701      1.845894      4.525335
  H      -3.533780      0.294839      6.843809
  H      -2.751545     -0.153283      5.312803
  H      -2.398539      2.351400      7.033883
  H      -1.163939      1.105604      6.734606
  C     -12.216630      2.247588      5.714017
  C     -10.963766      2.833464      6.334356
  O     -10.586532      3.988379      6.121594
  N     -10.288447      1.955469      7.153902
  C      -9.064096      2.163571      7.816964
  C      -8.301990      1.036836      8.166182
  C      -7.058744      1.182870      8.772077
  C      -6.585500      2.458409      9.055038
  F      -5.333877      2.575824      9.563547
  C      -7.336981      3.603046      8.765704
  C      -6.851763      4.978566      9.086536
  O      -6.244950      5.238905     10.115625
  C      -7.070264      6.046930      8.000204
  C      -6.388536      5.561570      6.748390
  C      -7.122117      5.128562      5.624165
  C      -6.466317      4.455603      4.603285
  N      -5.144313      4.240442      4.649148
  C      -4.409662      4.696349      5.711409
  C      -5.005534      5.381462      6.779040
  C      -8.579555      3.437899      8.126556
  C       3.052608     -3.310755      5.659734
  C       1.706480     -3.233948      4.969204
  O       0.993202     -2.230287      4.998954
  N       1.360283     -4.392873      4.304495
  C       0.213650     -4.651140      3.530554
  C       0.277592     -5.701844      2.596327
  C      -0.809962     -6.003810      1.782510
  C      -1.962022     -5.235012      1.889537
  F      -3.020017     -5.534715      1.090705
  C      -2.076350     -4.205914      2.827609
  C      -3.287256     -3.343323      2.980607
  O      -3.625591     -2.952973      4.090313
  C      -3.998811     -2.843137      1.712745
  C      -4.212749     -1.357417      1.855894
  C      -5.477114     -0.747611      1.881912
  C      -5.571020      0.618359      2.168409
  N      -4.493017      1.379179      2.406979
  C      -3.262596      0.776864      2.386131
  C      -3.083241     -0.573360      2.078900
  C      -0.976711     -3.924906      3.658036
  C      -7.047158     -6.954709     13.174256
  C      -7.029435     -7.205882     11.679547
  O      -6.945909     -8.329502     11.187114
  N      -7.116218     -6.048668     10.926373
  C      -7.122452     -5.900166      9.530476
  C      -7.093979     -6.990169      8.635725
  C      -7.105238     -6.755047      7.263803
  C      -7.139259     -5.454219      6.777598
  F      -7.159396     -5.295963      5.426874
  C      -7.166216     -4.340906      7.633886
  C      -7.190011     -2.902035      7.217222
  O      -7.319679     -2.022622      8.066231
  C      -7.033722     -2.553117      5.741190
  C      -6.869016     -1.086170      5.460212
  C      -7.940678     -0.253829      5.098431
  C      -7.655067      1.056408      4.725726
  N      -6.435887      1.597704      4.743283
  C      -5.397900      0.843776      5.168994
  C      -5.599368     -0.513707      5.531058
  C      -7.161610     -4.602837      9.013684
  H     -11.975163      1.361948      5.106120
  H     -12.929612      1.935873      6.492211
  H     -12.686324      3.004705      5.078145
  H     -10.645917      1.004152      7.185694
  H      -8.661556      0.034229      7.929156
  H      -6.459150      0.299424      8.995112
  H      -6.627580      6.977237      8.379853
  H      -8.143393      6.201837      7.816732
  H      -8.203917      5.255696      5.582725
  H      -6.995224      4.049212      3.742857
  H      -4.414329      5.671477      7.649562
  H      -9.177461      4.306088      7.868528
  H       3.858185     -3.485292      4.929962
  H       3.238552     -2.366716      6.181333
  H       3.073762     -4.137308      6.386006
  H       2.068930     -5.121963      4.283355
  H       1.197125     -6.284826      2.501209
  H      -0.767985     -6.823090      1.064003
  H      -3.371915     -3.051120      0.834073
  H      -4.941362     -3.395744      1.577050
  H      -6.383966     -1.326844      1.706631
  H      -6.542139      1.109638      2.223650
  H      -2.086549     -1.015798      2.121713
  H      -1.056391     -3.107526      4.374531
  H      -6.975885     -7.915062     13.694309
  H      -6.202888     -6.315145     13.474183
  H      -7.976360     -6.446956     13.475089
  H      -7.171043     -5.179073     11.450991
  H      -7.064289     -8.004244      9.026319
  H      -7.091152     -7.585828      6.557041
  H      -7.908921     -2.954630      5.204301
  H      -6.166704     -3.110525      5.352413
  H      -8.959865     -0.636287      5.033663
  H      -8.461367      1.719245      4.387039
  H      -4.753821     -1.157241      5.774518
  H      -7.186957     -3.737389      9.680714
  N      -2.988209      4.327997      2.784178
  N      -2.946533      5.403257      2.082579
  H      -2.600843      5.370200      1.121790
  H      -3.362042      6.266690      2.441277
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.519768661849
  N      -3.145424      4.294688      5.548476
  Mo     -3.389738      2.988343      3.989971
  N      -4.111713      1.430208      5.246949
  C      -3.089449      0.728549      6.010013
  C      -1.994925      1.693696      6.392651
  N      -1.485481      2.452715      5.199824
  C      -0.864358      3.734749      5.650692
  C      -1.958510      4.594908      6.294304
  C      -0.522296      1.563078      4.446417
  C      -0.862839      1.645209      2.969282
  N      -2.290954      1.666035      2.891100
  H      -1.682356      5.662286      6.224538
  H      -2.071302      4.363874      7.370118
  H      -0.458250      4.228298      4.757654
  H      -0.040211      3.530515      6.352463
  H      -0.404324      0.829562      2.388476
  H      -0.487467      2.601605      2.558527
  H      -0.667919      0.530678      4.798632
  H       0.512203      1.861583      4.669402
  H      -3.502281      0.329071      6.953055
  H      -2.697966     -0.135795      5.440757
  H      -2.396517      2.409119      7.116774
  H      -1.146059      1.170295      6.860317
  C     -12.136819      2.136448      5.537251
  C     -10.912986      2.748238      6.188183
  O     -10.538149      3.900113      5.959051
  N     -10.260200      1.898509      7.054475
  C      -9.060468      2.135266      7.752197
  C      -8.296295      1.025245      8.148040
  C      -7.074692      1.200627      8.789940
  C      -6.628182      2.488495      9.062002
  F      -5.397306      2.636854      9.610289
  C      -7.383251      3.618252      8.724343
  C      -6.924721      5.007895      9.032094
  O      -6.346055      5.293558     10.069569
  C      -7.142432      6.056732      7.924841
  C      -6.431059      5.558808      6.694812
  C      -7.137268      5.100870      5.565203
  C      -6.454837      4.418852      4.569652
  N      -5.134052      4.219092      4.639582
  C      -4.422631      4.701186      5.707405
  C      -5.044646      5.395081      6.754195
  C      -8.602027      3.422326      8.049908
  C       3.016840     -3.352489      5.490720
  C       1.658655     -3.255923      4.826932
  O       0.964305     -2.239990      4.863704
  N       1.278463     -4.411437      4.176715
  C       0.113066     -4.654207      3.426965
  C       0.145910     -5.705815      2.492474
  C      -0.960592     -5.993676      1.699772
  C      -2.100082     -5.210845      1.829724
  F      -3.177359     -5.494677      1.051193
  C      -2.184009     -4.181961      2.770844
  C      -3.384042     -3.308986      2.946424
  O      -3.714809     -2.935600      4.065176
  C      -4.093396     -2.772282      1.691219
  C      -4.246333     -1.282138      1.863044
  C      -5.484711     -0.622786      1.902190
  C      -5.527699      0.734684      2.228519
  N      -4.419460      1.442389      2.496542
  C      -3.211353      0.792056      2.452600
  C      -3.084288     -0.551670      2.102729
  C      -1.065161     -3.913244      3.579165
  C      -7.078521     -6.945274     13.234782
  C      -7.031794     -7.202008     11.741917
  O      -6.936229     -8.327172     11.256370
  N      -7.106917     -6.049146     10.982069
  C      -7.087776     -5.906988      9.585682
  C      -7.041881     -7.000388      8.696203
  C      -7.029706     -6.770170      7.323627
  C      -7.057800     -5.471497      6.831637
  F      -7.055978     -5.319181      5.480122
  C      -7.101257     -4.355305      7.682618
  C      -7.123509     -2.916717      7.261229
  O      -7.269066     -2.034349      8.105823
  C      -6.949405     -2.574302      5.787068
  C      -6.798028     -1.109033      5.509640
  C      -7.874722     -0.298226      5.123642
  C      -7.609831      1.027920      4.788580
  N      -6.398174      1.587486      4.830331
  C      -5.354913      0.838231      5.251813
  C      -5.541382     -0.520840      5.605759
  C      -7.119542     -4.612115      9.063035
  H     -11.866241      1.237738      4.961611
  H     -12.875350      1.838980      6.296935
  H     -12.588335      2.872874      4.865195
  H     -10.608295      0.944188      7.097645
  H      -8.630537      0.011769      7.920464
  H      -6.471289      0.328361      9.046117
  H      -6.721881      7.001936      8.292231
  H      -8.214840      6.193733      7.723317
  H      -8.219596      5.213434      5.501243
  H      -6.965171      3.992577      3.707230
  H      -4.471854      5.705429      7.629659
  H      -9.201832      4.277274      7.754470
  H       3.803947     -3.546183      4.745863
  H       3.230399     -2.408784      6.002080
  H       3.037448     -4.174620      6.221918
  H       1.974477     -5.152259      4.144385
  H       1.056081     -6.299919      2.379130
  H      -0.943024     -6.812698      0.980020
  H      -3.486270     -2.989497      0.801072
  H      -5.057981     -3.286304      1.561576
  H      -6.413424     -1.160402      1.710962
  H      -6.480015      1.258221      2.302969
  H      -2.104639     -1.031542      2.132563
  H      -1.117702     -3.093482      4.295758
  H      -7.014647     -7.903294     13.759933
  H      -6.241624     -6.302532     13.548056
  H      -8.014749     -6.439209     13.515848
  H      -7.173710     -5.177406     11.501715
  H      -7.017559     -8.012808      9.091203
  H      -7.002180     -7.603598      6.620505
  H      -7.815146     -2.983825      5.240226
  H      -6.072313     -3.124371      5.410829
  H      -8.883105     -0.700256      5.030415
  H      -8.421160      1.684922      4.453329
  H      -4.689851     -1.154557      5.854673
  H      -7.158248     -3.744036      9.725923
  N      -2.943249      4.288920      2.809692
  N      -2.886417      5.355606      2.094979
  H      -2.547157      5.310581      1.132463
  H      -3.289816      6.229147      2.442765
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.521596557505
  N      -3.151556      4.310023      5.560321
  Mo     -3.379764      2.975087      4.008479
  N      -4.093965      1.441829      5.297979
  C      -3.083505      0.741027      6.071036
  C      -1.998957      1.719514      6.450063
  N      -1.491749      2.457316      5.246521
  C      -0.870619      3.745281      5.680587
  C      -1.967273      4.616555      6.307652
  C      -0.525269      1.553534      4.516553
  C      -0.843601      1.603694      3.030742
  N      -2.270391      1.637664      2.934510
  H      -1.685760      5.681746      6.226318
  H      -2.086866      4.401022      7.386043
  H      -0.458879      4.223851      4.782294
  H      -0.049863      3.550185      6.388589
  H      -0.386526      0.765725      2.481736
  H      -0.451245      2.542735      2.596955
  H      -0.680261      0.527966      4.877831
  H       0.507319      1.852552      4.746852
  H      -3.497054      0.340785      7.013362
  H      -2.686424     -0.125659      5.509274
  H      -2.406943      2.442982      7.161534
  H      -1.150438      1.205323      6.929480
  C     -12.175968      2.166124      5.515263
  C     -10.950696      2.777172      6.161368
  O     -10.575331      3.925178      5.924265
  N     -10.298315      1.933471      7.033675
  C      -9.097746      2.173190      7.728885
  C      -8.335070      1.064457      8.130562
  C      -7.116820      1.244780      8.778778
  C      -6.675844      2.533373      9.047988
  F      -5.453035      2.691683      9.610477
  C      -7.424866      3.663479      8.695184
  C      -6.954861      5.053857      8.998364
  O      -6.376034      5.331975     10.034885
  C      -7.165182      6.105039      7.889075
  C      -6.444757      5.591998      6.670353
  C      -7.138070      5.128638      5.540025
  C      -6.446164      4.433395      4.561757
  N      -5.132202      4.228630      4.638220
  C      -4.427316      4.721617      5.708584
  C      -5.056431      5.425082      6.744749
  C      -8.638709      3.462784      8.017719
  C       2.955410     -3.361185      5.472756
  C       1.597899     -3.266617      4.807591
  O       0.908921     -2.248380      4.829142
  N       1.211798     -4.427277      4.173606
  C       0.047121     -4.673459      3.426548
  C       0.080369     -5.730065      2.498681
  C      -1.025360     -6.018602      1.706507
  C      -2.161730     -5.232336      1.830772
  F      -3.237732     -5.513352      1.049827
  C      -2.245909     -4.199475      2.766982
  C      -3.447199     -3.327876      2.931330
  O      -3.801784     -2.967909      4.046449
  C      -4.128561     -2.773966      1.667376
  C      -4.250660     -1.278248      1.832974
  C      -5.479770     -0.602965      1.858829
  C      -5.514027      0.745543      2.203107
  N      -4.404038      1.434454      2.505040
  C      -3.198960      0.778273      2.460947
  C      -3.081053     -0.560910      2.086526
  C      -1.128942     -3.930032      3.576055
  C      -7.019174     -6.995791     13.214147
  C      -6.962115     -7.241445     11.720355
  O      -6.856544     -8.361962     11.229599
  N      -7.039904     -6.086182     10.967189
  C      -7.013766     -5.936327      9.572273
  C      -6.956297     -7.023357      8.677115
  C      -6.938761     -6.783347      7.307002
  C      -6.973080     -5.482596      6.822433
  F      -6.966477     -5.324205      5.471561
  C      -7.027939     -4.373112      7.679108
  C      -7.061032     -2.929537      7.269262
  O      -7.214733     -2.054692      8.119329
  C      -6.887697     -2.584242      5.799237
  C      -6.763098     -1.119674      5.527019
  C      -7.842876     -0.323539      5.136651
  C      -7.600375      1.016463      4.838427
  N      -6.395840      1.593595      4.895333
  C      -5.344888      0.843991      5.299203
  C      -5.514372     -0.515408      5.634634
  C      -7.050719     -4.639200      9.057299
  H     -11.909860      1.263449      4.944344
  H     -12.913254      1.876695      6.278766
  H     -12.625516      2.899800      4.839672
  H     -10.645363      0.979347      7.086063
  H      -8.653618      0.044662      7.909791
  H      -6.513584      0.374029      9.037800
  H      -6.741861      7.051656      8.248173
  H      -8.235420      6.254369      7.686786
  H      -8.218769      5.242191      5.460717
  H      -6.954790      4.002971      3.699500
  H      -4.489555      5.741902      7.620705
  H      -9.236389      4.316164      7.713882
  H       3.740362     -3.569547      4.730241
  H       3.174636     -2.412088      5.970805
  H       2.970347     -4.172890      6.214989
  H       1.905143     -5.170954      4.149839
  H       0.988861     -6.326244      2.388367
  H      -1.010262     -6.839824      0.989790
  H      -3.523460     -3.008659      0.780769
  H      -5.107308     -3.259325      1.538220
  H      -6.411609     -1.128014      1.651734
  H      -6.461017      1.276745      2.277292
  H      -2.105676     -1.047806      2.122020
  H      -1.174926     -3.109473      4.290410
  H      -6.951704     -7.956729     13.732810
  H      -6.188360     -6.350474     13.536717
  H      -7.960626     -6.499283     13.493204
  H      -7.115013     -5.218023     11.491463
  H      -6.927508     -8.037899      9.065198
  H      -6.902346     -7.611655      6.598900
  H      -7.749325     -3.005062      5.253462
  H      -6.001031     -3.115741      5.420360
  H      -8.843406     -0.742883      5.027761
  H      -8.419262      1.669677      4.519815
  H      -4.654777     -1.140644      5.871941
  H      -7.098338     -3.775261      9.724418
  N      -2.898443      4.266300      2.822937
  N      -2.804163      5.306616      2.074512
  H      -2.474854      5.233152      1.110124
  H      -3.166613      6.209194      2.391585
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.523437775076
  N      -3.140407      4.307663      5.585920
  Mo     -3.321812      2.947035      4.054913
  N      -4.052805      1.424780      5.348954
  C      -3.046362      0.746681      6.152166
  C      -1.981175      1.741326      6.543986
  N      -1.456201      2.462366      5.338864
  C      -0.857653      3.765478      5.758290
  C      -1.972728      4.639396      6.348362
  C      -0.473478      1.548757      4.644930
  C      -0.758897      1.563796      3.151594
  N      -2.180256      1.606715      3.026600
  H      -1.699166      5.705139      6.249999
  H      -2.108380      4.444906      7.428581
  H      -0.434324      4.230779      4.858720
  H      -0.047265      3.591482      6.484362
  H      -0.298271      0.708531      2.632741
  H      -0.346626      2.488851      2.705214
  H      -0.635715      0.531112      5.023274
  H       0.552752      1.854779      4.893532
  H      -3.479710      0.348393      7.086566
  H      -2.618835     -0.117909      5.608853
  H      -2.413405      2.471080      7.234309
  H      -1.136172      1.246457      7.049015
  C     -12.123353      1.999918      5.433981
  C     -10.917807      2.649341      6.082969
  O     -10.549534      3.792497      5.814423
  N     -10.276919      1.842547      6.997427
  C      -9.092411      2.116436      7.705847
  C      -8.323909      1.030897      8.149273
  C      -7.122098      1.239581      8.813552
  C      -6.702134      2.540914      9.060747
  F      -5.491238      2.723844      9.644409
  C      -7.461592      3.651976      8.662639
  C      -7.022364      5.055068      8.945224
  O      -6.472078      5.367288      9.988616
  C      -7.222861      6.076731      7.808903
  C      -6.466590      5.563638      6.610606
  C      -7.133909      5.081831      5.470865
  C      -6.412634      4.383050      4.510362
  N      -5.096381      4.197312      4.622790
  C      -4.421215      4.709802      5.700169
  C      -5.081368      5.415367      6.714480
  C      -8.657083      3.417478      7.967208
  C       2.948778     -3.320327      5.259025
  C       1.578093     -3.231635      4.619694
  O       0.883142     -2.216877      4.656844
  N       1.186918     -4.394149      3.989957
  C       0.008093     -4.637606      3.264585
  C       0.021795     -5.679729      2.319437
  C      -1.101271     -5.959710      1.548364
  C      -2.236388     -5.177321      1.711984
  F      -3.330648     -5.445653      0.952101
  C      -2.299247     -4.160745      2.667130
  C      -3.498176     -3.295740      2.872921
  O      -3.844647     -2.974267      4.003184
  C      -4.183732     -2.696191      1.632842
  C      -4.249317     -1.203433      1.837481
  C      -5.456890     -0.491720      1.896421
  C      -5.446088      0.843244      2.288145
  N      -4.310045      1.480954      2.600793
  C      -3.121505      0.793114      2.519005
  C      -3.051794     -0.535974      2.097617
  C      -1.165629     -3.901494      3.454715
  C      -7.132360     -6.885407     13.322511
  C      -7.060747     -7.165294     11.834784
  O      -6.969874     -8.297941     11.369826
  N      -7.107573     -6.023765     11.057281
  C      -7.062128     -5.903502      9.660561
  C      -7.016633     -7.009984      8.789342
  C      -6.979327     -6.799845      7.414883
  C      -6.982577     -5.509747      6.901954
  F      -6.958334     -5.379368      5.548065
  C      -7.024468     -4.381138      7.734315
  C      -7.026936     -2.948940      7.291414
  O      -7.169621     -2.052562      8.118799
  C      -6.838253     -2.633278      5.814392
  C      -6.694279     -1.166916      5.538247
  C      -7.778528     -0.383055      5.127227
  C      -7.546610      0.960021      4.852631
  N      -6.350342      1.545520      4.931434
  C      -5.292868      0.806206      5.336171
  C      -5.449855     -0.561782      5.664950
  C      -7.067111     -4.616408      9.117939
  H     -11.837042      1.080518      4.901751
  H     -12.874185      1.728625      6.190358
  H     -12.565859      2.704336      4.723610
  H     -10.615436      0.886997      7.072834
  H      -8.632364      0.005898      7.943654
  H      -6.510437      0.385429      9.103558
  H      -6.828140      7.035707      8.167640
  H      -8.289801      6.199990      7.575850
  H      -8.213789      5.180004      5.370463
  H      -6.897643      3.936672      3.643108
  H      -4.538933      5.747576      7.599995
  H      -9.261608      4.253659      7.630157
  H       3.721167     -3.522690      4.502392
  H       3.171466     -2.370982      5.754769
  H       2.983458     -4.133317      5.998656
  H       1.882854     -5.134356      3.947394
  H       0.929053     -6.270679      2.178765
  H      -1.100645     -6.769218      0.818846
  H      -3.604972     -2.932095      0.729200
  H      -5.180170     -3.146088      1.513463
  H      -6.406432     -0.980226      1.682571
  H      -6.374513      1.402726      2.389280
  H      -2.094571     -1.058416      2.109083
  H      -1.197436     -3.093110      4.182515
  H      -7.088977     -7.835985     13.862007
  H      -6.294922     -6.248088     13.642595
  H      -8.067275     -6.365777     13.579210
  H      -7.172954     -5.143568     11.562099
  H      -7.012530     -8.016109      9.199344
  H      -6.951762     -7.643564      6.725107
  H      -7.697649     -3.056842      5.269201
  H      -5.956133     -3.182119      5.448471
  H      -8.775026     -0.806718      5.002744
  H      -8.370928      1.609257      4.536990
  H      -4.591707     -1.183800      5.916169
  H      -7.105098     -3.737756      9.765669
  N      -2.830827      4.225242      2.861150
  N      -2.738196      5.273290      2.124567
  H      -2.410198      5.205776      1.159568
  H      -3.104044      6.171282      2.450974
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.525023484017
  N      -3.143565      4.307311      5.599323
  Mo     -3.317993      2.934605      4.074375
  N      -4.057352      1.420882      5.365699
  C      -3.052072      0.746570      6.176347
  C      -1.992046      1.746410      6.571577
  N      -1.462329      2.458485      5.362895
  C      -0.862617      3.763966      5.772907
  C      -1.975632      4.641621      6.359573
  C      -0.480381      1.539638      4.676173
  C      -0.760405      1.531366      3.180920
  N      -2.180848      1.584759      3.049459
  H      -1.700011      5.706262      6.254586
  H      -2.109800      4.453824      7.441250
  H      -0.440603      4.223616      4.869864
  H      -0.050679      3.592869      6.498183
  H      -0.307882      0.658418      2.684814
  H      -0.333608      2.440832      2.716091
  H      -0.644787      0.527292      5.065893
  H       0.545354      1.847060      4.924707
  H      -3.491406      0.344363      7.105807
  H      -2.613510     -0.113961      5.635764
  H      -2.433589      2.480485      7.251605
  H      -1.148181      1.259864      7.086281
  C     -12.082023      1.967387      5.421573
  C     -10.881899      2.628396      6.070517
  O     -10.515098      3.770062      5.792769
  N     -10.244573      1.831873      6.996485
  C      -9.064419      2.114708      7.708973
  C      -8.292918      1.035906      8.160395
  C      -7.097420      1.251920      8.832839
  C      -6.685826      2.556290      9.080651
  F      -5.481396      2.744371      9.676543
  C      -7.448395      3.661750      8.671037
  C      -7.020357      5.068406      8.949827
  O      -6.474875      5.391188      9.993228
  C      -7.228657      6.079966      7.807612
  C      -6.470266      5.566203      6.610707
  C      -7.137102      5.079566      5.471903
  C      -6.412559      4.377177      4.513811
  N      -5.095019      4.194952      4.631317
  C      -4.422390      4.713162      5.706942
  C      -5.086441      5.421230      6.716706
  C      -8.636751      3.418525      7.967050
  C       2.876817     -3.300533      5.304035
  C       1.517213     -3.219175      4.640554
  O       0.810195     -2.212517      4.677376
  N       1.151231     -4.378868      3.989687
  C      -0.011530     -4.623322      3.237907
  C       0.032513     -5.642099      2.268720
  C      -1.073892     -5.919629      1.472875
  C      -2.222193     -5.155771      1.634792
  F      -3.299350     -5.419089      0.849126
  C      -2.314803     -4.162083      2.611452
  C      -3.529897     -3.317788      2.812134
  O      -3.913314     -3.036823      3.941130
  C      -4.187130     -2.692374      1.570043
  C      -4.239624     -1.201321      1.788513
  C      -5.446285     -0.485129      1.832732
  C      -5.436341      0.846263      2.236849
  N      -4.303532      1.471819      2.577642
  C      -3.115814      0.782431      2.516221
  C      -3.043918     -0.542673      2.076991
  C      -1.199587     -3.908988      3.426354
  C      -7.104150     -6.844159     13.351191
  C      -7.048310     -7.137913     11.865111
  O      -6.969504     -8.275349     11.409207
  N      -7.094358     -6.001906     11.078684
  C      -7.061078     -5.893073      9.680723
  C      -7.032365     -7.006848      8.817959
  C      -7.004960     -6.808154      7.441506
  C      -7.001698     -5.522248      6.917992
  F      -6.985734     -5.402608      5.562931
  C      -7.027649     -4.386529      7.741705
  C      -7.021003     -2.958872      7.286748
  O      -7.146055     -2.054840      8.108161
  C      -6.843613     -2.654087      5.804140
  C      -6.692818     -1.186528      5.524470
  C      -7.777974     -0.401041      5.115460
  C      -7.546069      0.943294      4.852668
  N      -6.351889      1.529655      4.942444
  C      -5.292815      0.790936      5.341492
  C      -5.446164     -0.583584      5.652958
  C      -7.060414     -4.610088      9.127723
  H     -11.790309      1.042888      4.901480
  H     -12.836863      1.701870      6.175941
  H     -12.522153      2.662906      4.700913
  H     -10.581032      0.876125      7.078213
  H      -8.595917      0.009537      7.953660
  H      -6.481933      0.402834      9.129001
  H      -6.841137      7.043531      8.162508
  H      -8.296540      6.193970      7.574272
  H      -8.217050      5.174670      5.369921
  H      -6.896575      3.926462      3.648384
  H      -4.547220      5.756721      7.603127
  H      -9.242399      4.250102      7.620373
  H       3.665330     -3.485317      4.559700
  H       3.079579     -2.354741      5.814985
  H       2.907308     -4.121977      6.034358
  H       1.856793     -5.109902      3.948761
  H       0.950243     -6.217083      2.129742
  H      -1.050216     -6.711907      0.725111
  H      -3.601443     -2.929690      0.671434
  H      -5.189775     -3.124302      1.435664
  H      -6.393414     -0.967575      1.595436
  H      -6.361443      1.413801      2.324284
  H      -2.089589     -1.070128      2.098435
  H      -1.256697     -3.123525      4.176287
  H      -7.061533     -7.790429     13.898328
  H      -6.259989     -6.209306     13.658185
  H      -8.033148     -6.316331     13.612443
  H      -7.148548     -5.117163     11.576768
  H      -7.032550     -8.009655      9.236023
  H      -6.989514     -7.657556      6.758307
  H      -7.708996     -3.077767      5.269540
  H      -5.968475     -3.209816      5.432627
  H      -8.774801     -0.823669      4.987702
  H      -8.371616      1.594232      4.542089
  H      -4.589846     -1.209333      5.899808
  H      -7.085120     -3.725891      9.768473
  N      -2.815914      4.210215      2.882824
  N      -2.725251      5.260400      2.150985
  H      -2.422650      5.193493      1.177487
  H      -3.064968      6.163490      2.492028
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.526420308499
  N      -3.136398      4.301649      5.613920
  Mo     -3.298390      2.907100      4.099379
  N      -4.054820      1.411415      5.392272
  C      -3.060344      0.739345      6.218384
  C      -2.007478      1.745691      6.618756
  N      -1.463151      2.441391      5.405803
  C      -0.859516      3.748289      5.805949
  C      -1.971255      4.636335      6.378035
  C      -0.477768      1.512951      4.735507
  C      -0.743552      1.469537      3.236885
  N      -2.163025      1.536296      3.095322
  H      -1.688092      5.698142      6.263992
  H      -2.112050      4.460509      7.461068
  H      -0.430021      4.196740      4.900850
  H      -0.052125      3.580192      6.536851
  H      -0.300176      0.571873      2.778060
  H      -0.296915      2.355448      2.745708
  H      -0.646329      0.507713      5.139843
  H       0.546768      1.822183      4.986196
  H      -3.511280      0.334618      7.140488
  H      -2.609523     -0.119622      5.685779
  H      -2.463215      2.488788      7.279335
  H      -1.170135      1.269494      7.153346
  C     -12.101463      1.952533      5.435402
  C     -10.900985      2.623273      6.073160
  O     -10.538898      3.763591      5.783855
  N     -10.255624      1.836287      7.001770
  C      -9.072220      2.128850      7.705846
  C      -8.292169      1.056435      8.159325
  C      -7.097785      1.284069      8.832042
  C      -6.695800      2.591562      9.075903
  F      -5.496768      2.790108      9.677528
  C      -7.461196      3.690342      8.656878
  C      -7.032055      5.099407      8.924126
  O      -6.488687      5.430152      9.966041
  C      -7.235701      6.101371      7.773329
  C      -6.468092      5.579010      6.585844
  C      -7.125778      5.083395      5.445447
  C      -6.393718      4.371950      4.500518
  N      -5.077842      4.189582      4.629176
  C      -4.412735      4.716959      5.705663
  C      -5.084841      5.434215      6.704625
  C      -8.648887      3.437220      7.954420
  C       2.827594     -3.227248      5.279117
  C       1.471036     -3.168964      4.607770
  O       0.745857     -2.175292      4.642395
  N       1.130391     -4.332874      3.951262
  C      -0.022717     -4.592536      3.189022
  C       0.049642     -5.591062      2.201540
  C      -1.046986     -5.878433      1.395372
  C      -2.212404     -5.142716      1.564429
  F      -3.278875     -5.413598      0.766967
  C      -2.332378     -4.169378      2.558623
  C      -3.567964     -3.355198      2.764505
  O      -3.978448     -3.118742      3.892568
  C      -4.209135     -2.700001      1.530256
  C      -4.237204     -1.210107      1.767607
  C      -5.438819     -0.483455      1.820116
  C      -5.417495      0.841500      2.244998
  N      -4.279789      1.447515      2.600993
  C      -3.097421      0.752379      2.532211
  C      -3.036257     -0.566908      2.067806
  C      -1.228702     -3.910342      3.386146
  C      -7.094425     -6.830490     13.374060
  C      -7.047481     -7.130233     11.888922
  O      -6.980780     -8.269993     11.436922
  N      -7.086818     -5.996923     11.098456
  C      -7.058750     -5.893394      9.699867
  C      -7.044634     -7.010485      8.840791
  C      -7.020109     -6.816716      7.463559
  C      -7.005551     -5.532509      6.935728
  F      -6.991389     -5.417594      5.580492
  C      -7.017649     -4.393845      7.755762
  C      -6.997656     -2.967634      7.295888
  O      -7.107509     -2.060046      8.115740
  C      -6.831559     -2.671417      5.809502
  C      -6.681341     -1.206663      5.518740
  C      -7.768108     -0.424825      5.111102
  C      -7.538471      0.922869      4.848479
  N      -6.344639      1.512739      4.944977
  C      -5.286875      0.773418      5.343401
  C      -5.435449     -0.602481      5.641918
  C      -7.047574     -4.612503      9.142541
  H     -11.808461      1.024313      4.922711
  H     -12.851977      1.691509      6.195676
  H     -12.546997      2.640107      4.710418
  H     -10.587846      0.879923      7.093059
  H      -8.586209      0.026181      7.955629
  H      -6.475022      0.441707      9.131120
  H      -6.851998      7.068822      8.122216
  H      -8.302212      6.213055      7.532516
  H      -8.204750      5.177346      5.332378
  H      -6.873308      3.915236      3.635691
  H      -4.553081      5.775356      7.593484
  H      -9.257398      4.263703      7.600793
  H       3.623545     -3.396234      4.538884
  H       3.010525     -2.279153      5.793308
  H       2.868102     -4.049742      6.007774
  H       1.850612     -5.049413      3.909410
  H       0.980895     -6.142402      2.056425
  H      -1.002638     -6.655984      0.633183
  H      -3.630386     -2.939576      0.628196
  H      -5.222888     -3.105537      1.396588
  H      -6.389027     -0.954408      1.572249
  H      -6.333947      1.422271      2.335698
  H      -2.086653     -1.102816      2.081463
  H      -1.308017     -3.146377      4.155706
  H      -7.056747     -7.775165     13.924413
  H      -6.243824     -6.201323     13.675073
  H      -8.018249     -6.294666     13.637465
  H      -7.130366     -5.109917     11.593555
  H      -7.053005     -8.011847      9.262190
  H      -7.014963     -7.668400      6.783050
  H      -7.702606     -3.096889      5.285679
  H      -5.960950     -3.230242      5.433488
  H      -8.764492     -0.851267      4.988974
  H      -8.364395      1.572677      4.538302
  H      -4.577929     -1.227080      5.888198
  H      -7.060490     -3.725881      9.780277
  N      -2.769288      4.173297      2.908083
  N      -2.654412      5.214607      2.168021
  H      -2.349986      5.136541      1.195808
  H      -2.977840      6.127614      2.498660
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.527625528167
  N      -3.125857      4.292500      5.628335
  Mo     -3.276950      2.875587      4.129472
  N      -4.048849      1.396783      5.426887
  C      -3.060879      0.732569      6.268405
  C      -2.013795      1.745325      6.667599
  N      -1.456277      2.424699      5.449464
  C      -0.851618      3.735058      5.838389
  C      -1.963611      4.631842      6.395146
  C      -0.465425      1.487261      4.797618
  C      -0.723142      1.409095      3.298637
  N      -2.142114      1.485564      3.149464
  H      -1.676483      5.691488      6.270549
  H      -2.109404      4.468670      7.479596
  H      -0.416088      4.172131      4.930602
  H      -0.048057      3.572709      6.574844
  H      -0.287448      0.491197      2.873357
  H      -0.260994      2.273629      2.784042
  H      -0.632226      0.489818      5.221767
  H       0.557520      1.802866      5.046537
  H      -3.521886      0.331697      7.186999
  H      -2.600400     -0.128194      5.747184
  H      -2.481915      2.498742      7.307574
  H      -1.181533      1.281926      7.220712
  C     -12.060523      1.891147      5.408071
  C     -10.869407      2.578067      6.046176
  O     -10.515216      3.719242      5.749003
  N     -10.223754      1.805949      6.987097
  C      -9.047864      2.116362      7.696350
  C      -8.259344      1.055517      8.164158
  C      -7.072870      1.301806      8.845056
  C      -6.687201      2.615511      9.082471
  F      -5.497198      2.830664      9.694924
  C      -7.459165      3.702434      8.647178
  C      -7.042722      5.117602      8.902565
  O      -6.506814      5.463473      9.943823
  C      -7.243772      6.106099      7.740146
  C      -6.465235      5.578060      6.562096
  C      -7.114013      5.069290      5.421193
  C      -6.374426      4.350433      4.488878
  N      -5.058369      4.173388      4.628772
  C      -4.401425      4.713159      5.703898
  C      -5.082413      5.439172      6.691628
  C      -8.639047      3.431549      7.936703
  C       2.765757     -3.124372      5.229459
  C       1.413825     -3.091412      4.547460
  O       0.674278     -2.107336      4.568018
  N       1.094202     -4.265378      3.898361
  C      -0.050184     -4.543158      3.128329
  C       0.046347     -5.527809      2.129678
  C      -1.041715     -5.827009      1.315384
  C      -2.222008     -5.115968      1.487817
  F      -3.279351     -5.397208      0.681860
  C      -2.365627     -4.158132      2.494101
  C      -3.618284     -3.369056      2.703851
  O      -4.051030     -3.171348      3.830431
  C      -4.245855     -2.685638      1.478757
  C      -4.244766     -1.199897      1.744031
  C      -5.436040     -0.454900      1.800902
  C      -5.395308      0.863405      2.246645
  N      -4.249496      1.440498      2.625205
  C      -3.078579      0.725940      2.559705
  C      -3.035904     -0.584740      2.067419
  C      -1.271419     -3.889542      3.329927
  C      -7.123121     -6.804411     13.415711
  C      -7.076270     -7.113357     11.932413
  O      -7.017152     -8.256354     11.486884
  N      -7.106456     -5.984406     11.135046
  C      -7.075759     -5.889187      9.735677
  C      -7.069313     -7.011630      8.883062
  C      -7.040918     -6.826462      7.504568
  C      -7.015146     -5.545200      6.969401
  F      -6.996623     -5.438112      5.613931
  C      -7.020046     -4.401347      7.783027
  C      -6.987726     -2.978151      7.314744
  O      -7.082825     -2.065101      8.131175
  C      -6.821618     -2.690356      5.825843
  C      -6.666233     -1.228525      5.526519
  C      -7.753179     -0.449712      5.112909
  C      -7.523644      0.899648      4.847745
  N      -6.330604      1.491581      4.954612
  C      -5.275507      0.753213      5.360742
  C      -5.421843     -0.623898      5.652217
  C      -7.053668     -4.611712      9.171031
  H     -11.755994      0.959897      4.907381
  H     -12.813958      1.631863      6.166310
  H     -12.507072      2.567456      4.672985
  H     -10.548647      0.847754      7.085746
  H      -8.542083      0.021130      7.963935
  H      -6.442679      0.468960      9.156577
  H      -6.869318      7.079637      8.082625
  H      -8.309169      6.207539      7.489458
  H      -8.192613      5.158913      5.299745
  H      -6.847376      3.883871      3.625677
  H      -4.558233      5.788838      7.581949
  H      -9.252006      4.248678      7.569051
  H       3.569808     -3.288813      4.496694
  H       2.931606     -2.169151      5.736474
  H       2.812305     -3.939821      5.965905
  H       1.826140     -4.970353      3.862878
  H       0.989481     -6.058128      1.981491
  H      -0.979008     -6.594443      0.544006
  H      -3.672836     -2.923696      0.572817
  H      -5.269405     -3.064797      1.342401
  H      -6.391175     -0.906285      1.535851
  H      -6.299819      1.462527      2.337073
  H      -2.095638     -1.137048      2.075219
  H      -1.371133     -3.140191      4.111603
  H      -7.091710     -7.746143     13.971755
  H      -6.269003     -6.178416     13.714048
  H      -8.044190     -6.261416     13.674810
  H      -7.143829     -5.094174     11.624941
  H      -7.086219     -8.010458      9.310560
  H      -7.041018     -7.682226      6.828938
  H      -7.694363     -3.115395      5.304558
  H      -5.953672     -3.255257      5.452481
  H      -8.747942     -0.878874      4.989238
  H      -8.347509      1.547107      4.527422
  H      -4.563691     -1.247686      5.902425
  H      -7.060396     -3.721330      9.803879
  N      -2.733037      4.128089      2.931725
  N      -2.600346      5.163552      2.185827
  H      -2.294651      5.074028      1.215007
  H      -2.918134      6.081062      2.509556
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.528696661385
  N      -3.113624      4.276042      5.639801
  Mo     -3.262372      2.844099      4.151747
  N      -4.053148      1.380026      5.445997
  C      -3.070907      0.717486      6.297422
  C      -2.023200      1.729756      6.695730
  N      -1.453559      2.397763      5.475665
  C      -0.843467      3.707819      5.859958
  C      -1.951901      4.613934      6.408398
  C      -0.460192      1.453715      4.835344
  C      -0.719375      1.347990      3.337941
  N      -2.138509      1.434539      3.188229
  H      -1.658650      5.671226      6.278008
  H      -2.101002      4.458347      7.493510
  H      -0.403211      4.136940      4.950702
  H      -0.042488      3.544869      6.599120
  H      -0.294030      0.413175      2.939380
  H      -0.245966      2.193433      2.802499
  H      -0.619985      0.463431      5.278476
  H       0.562055      1.776780      5.077084
  H      -3.540758      0.322602      7.214261
  H      -2.608890     -0.147293      5.784291
  H      -2.497399      2.492404      7.320094
  H      -1.196676      1.272522      7.261969
  C     -11.992298      1.820989      5.377627
  C     -10.815017      2.526700      6.020671
  O     -10.466572      3.666714      5.712177
  N     -10.172560      1.772010      6.977871
  C      -9.006701      2.101341      7.694629
  C      -8.212097      1.052320      8.179981
  C      -7.034319      1.317048      8.868386
  C      -6.663472      2.637022      9.095761
  F      -5.480910      2.868878      9.716250
  C      -7.442156      3.712021      8.643719
  C      -7.039479      5.133185      8.887535
  O      -6.512970      5.493526      9.928788
  C      -7.241190      6.110385      7.715714
  C      -6.454397      5.577186      6.545385
  C      -7.098291      5.059151      5.405350
  C      -6.355610      4.333855      4.481713
  N      -5.039768      4.159175      4.628754
  C      -4.386996      4.705911      5.702552
  C      -5.072067      5.440389      6.682085
  C      -8.613355      3.423002      7.925609
  C       2.702841     -3.007161      5.210563
  C       1.360812     -3.000231      4.508776
  O       0.603574     -2.029014      4.516543
  N       1.070620     -4.180874      3.858486
  C      -0.058609     -4.476067      3.071581
  C       0.073052     -5.436114      2.053763
  C      -1.000475     -5.747267      1.224198
  C      -2.200701     -5.071671      1.400857
  F      -3.242847     -5.361959      0.578649
  C      -2.378614     -4.139872      2.425909
  C      -3.654105     -3.386631      2.639862
  O      -4.109599     -3.233508      3.764185
  C      -4.277301     -2.681878      1.424837
  C      -4.257973     -1.200292      1.715931
  C      -5.443783     -0.446903      1.783579
  C      -5.392342      0.862620      2.252838
  N      -4.241763      1.421508      2.645242
  C      -3.076326      0.697773      2.572716
  C      -3.044494     -0.603456      2.054674
  C      -1.299325     -3.861615      3.276933
  C      -7.162537     -6.778470     13.459149
  C      -7.120106     -7.095375     11.977432
  O      -7.075070     -8.241197     11.537401
  N      -7.137328     -5.970250     11.174272
  C      -7.106401     -5.882151      9.774335
  C      -7.114769     -7.008739      8.927131
  C      -7.085577     -6.830793      7.547660
  C      -7.044694     -5.552343      7.006408
  F      -7.026326     -5.451660      5.650776
  C      -7.034371     -4.404493      7.814687
  C      -6.984930     -2.984107      7.339622
  O      -7.064932     -2.066214      8.152738
  C      -6.829648     -2.704333      5.848054
  C      -6.669516     -1.245779      5.539403
  C      -7.756805     -0.466827      5.127482
  C      -7.525733      0.881880      4.854484
  N      -6.331972      1.473199      4.960353
  C      -5.277890      0.734221      5.369458
  C      -5.423537     -0.642984      5.657812
  C      -7.068966     -4.607816      9.203725
  H     -11.672875      0.885644      4.893812
  H     -12.752815      1.565411      6.130122
  H     -12.435682      2.483128      4.627849
  H     -10.490200      0.812208      7.084448
  H      -8.485033      0.014375      7.985595
  H      -6.397623      0.495024      9.196500
  H      -6.875886      7.089344      8.052399
  H      -8.305793      6.200856      7.457064
  H      -8.176558      5.147593      5.279288
  H      -6.824520      3.860229      3.620227
  H      -4.552378      5.794747      7.573184
  H      -9.230962      4.230323      7.543837
  H       3.520489     -3.159316      4.490161
  H       2.844539     -2.047818      5.717241
  H       2.753150     -3.819792      5.949983
  H       1.816997     -4.870938      3.829485
  H       1.031605     -5.937114      1.902335
  H      -0.910815     -6.496422      0.437531
  H      -3.710298     -2.913984      0.513624
  H      -5.307151     -3.042968      1.289117
  H      -6.401223     -0.886346      1.507086
  H      -6.289863      1.471318      2.349792
  H      -2.109620     -1.164848      2.052025
  H      -1.428768     -3.135596      4.075794
  H      -7.140829     -7.717631     14.020064
  H      -6.301575     -6.159976     13.753717
  H      -8.077668     -6.224252     13.715859
  H      -7.163426     -5.077215     11.659835
  H      -7.143791     -8.005201      9.359655
  H      -7.097017     -7.689740      6.876093
  H      -7.707931     -3.127993      5.334904
  H      -5.967332     -3.276104      5.471367
  H      -8.752817     -0.895693      5.012025
  H      -8.348436      1.527962      4.528742
  H      -4.564442     -1.267166      5.905930
  H      -7.064066     -3.714515      9.832583
  N      -2.701680      4.086942      2.951139
  N      -2.553533      5.119314      2.203089
  H      -2.250326      5.022495      1.232135
  H      -2.863454      6.040293      2.524667
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.529674191278
  N      -3.096263      4.267057      5.630419
  Mo     -3.241886      2.817525      4.156614
  N      -4.038093      1.364151      5.461187
  C      -3.054578      0.709661      6.317082
  C      -2.009950      1.727807      6.707888
  N      -1.436633      2.385831      5.482528
  C      -0.827124      3.699699      5.858341
  C      -1.935434      4.611189      6.397855
  C      -0.437134      1.438098      4.854923
  C      -0.700249      1.302894      3.360407
  N      -2.119430      1.392712      3.213020
  H      -1.641923      5.667339      6.259260
  H      -2.085325      4.464541      7.484150
  H      -0.385428      4.120765      4.945972
  H      -0.027031      3.542256      6.599644
  H      -0.280981      0.355642      2.985172
  H      -0.222068      2.132785      2.805164
  H      -0.582447      0.455487      5.319030
  H       0.582884      1.775459      5.085791
  H      -3.524389      0.321159      7.236826
  H      -2.591177     -0.158654      5.811188
  H      -2.489228      2.497261      7.320082
  H      -1.184169      1.280477      7.282732
  C     -11.994747      1.760776      5.439134
  C     -10.817975      2.483285      6.063736
  O     -10.482330      3.622913      5.739404
  N     -10.159005      1.744365      7.022026
  C      -8.987827      2.090193      7.721906
  C      -8.180009      1.051283      8.209121
  C      -6.999223      1.332372      8.885822
  C      -6.637530      2.657225      9.098419
  F      -5.452951      2.904811      9.709427
  C      -7.426556      3.721468      8.640500
  C      -7.030109      5.147204      8.864501
  O      -6.503951      5.522983      9.900489
  C      -7.233787      6.110000      7.680833
  C      -6.442083      5.569664      6.516769
  C      -7.081937      5.036086      5.381112
  C      -6.336276      4.304931      4.465881
  N      -5.018941      4.138755      4.613962
  C      -4.369866      4.698254      5.683424
  C      -5.059030      5.440102      6.655615
  C      -8.601832      3.417025      7.934852
  C       2.643775     -2.895674      5.205776
  C       1.313969     -2.910257      4.481447
  O       0.548178     -1.945300      4.463918
  N       1.044508     -4.100773      3.841304
  C      -0.069612     -4.411743      3.037991
  C       0.093039     -5.356254      2.010578
  C      -0.965645     -5.679684      1.166421
  C      -2.181292     -5.031359      1.338448
  F      -3.208351     -5.332231      0.501351
  C      -2.389850     -4.116474      2.372969
  C      -3.684675     -3.393177      2.581649
  O      -4.162077     -3.273037      3.700857
  C      -4.297776     -2.671248      1.371041
  C      -4.257354     -1.192388      1.680664
  C      -5.434869     -0.426548      1.752460
  C      -5.371219      0.875045      2.240408
  N      -4.216481      1.413706      2.649185
  C      -3.058647      0.676558      2.575353
  C      -3.038400     -0.615536      2.034993
  C      -1.325237     -3.827021      3.238421
  C      -7.261067     -6.776445     13.487625
  C      -7.202343     -7.097152     12.007383
  O      -7.162918     -8.244492     11.570468
  N      -7.198332     -5.974074     11.201173
  C      -7.148790     -5.889715      9.801420
  C      -7.157434     -7.018380      8.956899
  C      -7.110251     -6.844364      7.577410
  C      -7.051802     -5.567552      7.033640
  F      -7.016857     -5.470473      5.678310
  C      -7.040381     -4.417663      7.839257
  C      -6.974526     -2.998723      7.361434
  O      -7.046601     -2.078575      8.172912
  C      -6.811393     -2.723515      5.870755
  C      -6.648539     -1.267643      5.554099
  C      -7.735255     -0.493015      5.132347
  C      -7.505501      0.855025      4.851601
  N      -6.313581      1.450101      4.960655
  C      -5.259709      0.715144      5.379361
  C      -5.404140     -0.661503      5.672272
  C      -7.092446     -4.617270      9.228339
  H     -11.670709      0.823055      4.962718
  H     -12.746195      1.506813      6.201310
  H     -12.450775      2.410553      4.686130
  H     -10.467551      0.783038      7.141388
  H      -8.446810      0.009755      8.025188
  H      -6.354197      0.518353      9.218005
  H      -6.874521      7.094545      8.007306
  H      -8.298366      6.190199      7.418280
  H      -8.160667      5.118648      5.254500
  H      -6.801388      3.819899      3.608706
  H      -4.541240      5.803776      7.544110
  H      -9.228987      4.215996      7.550812
  H       3.474938     -3.049894      4.501344
  H       2.768756     -1.928655      5.702225
  H       2.688717     -3.698268      5.956498
  H       1.799191     -4.782320      3.827274
  H       1.063603     -5.834721      1.862899
  H      -0.852193     -6.417388      0.371938
  H      -3.733384     -2.901705      0.457746
  H      -5.333332     -3.013251      1.232781
  H      -6.395271     -0.851809      1.464338
  H      -6.261607      1.493418      2.341006
  H      -2.109797     -1.186957      2.026183
  H      -1.480356     -3.115955      4.046147
  H      -7.254576     -7.714281     14.051165
  H      -6.398743     -6.164355     13.791692
  H      -8.174858     -6.213862     13.730928
  H      -7.221882     -5.079600     11.684293
  H      -7.200923     -8.013364      9.391732
  H      -7.121545     -7.704936      6.907853
  H      -7.687806     -3.146590      5.353751
  H      -5.948557     -3.299726      5.500922
  H      -8.729807     -0.925539      5.016890
  H      -8.326376      1.496646      4.513413
  H      -4.543032     -1.281452      5.924832
  H      -7.086949     -3.722625      9.855384
  N      -2.678313      4.048341      2.946770
  N      -2.512433      5.071588      2.188253
  H      -2.211110      4.957552      1.218764
  H      -2.822597      5.996072      2.498709
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.530583033663
  N      -3.091920      4.255595      5.635201
  Mo     -3.237382      2.798318      4.167380
  N      -4.040774      1.352142      5.473503
  C      -3.056446      0.699055      6.329808
  C      -2.011650      1.717953      6.717818
  N      -1.435368      2.372035      5.491243
  C      -0.824738      3.686204      5.866754
  C      -1.932021      4.600511      6.403480
  C      -0.432335      1.424195      4.867693
  C      -0.702989      1.267842      3.376144
  N      -2.122386      1.361385      3.236129
  H      -1.637246      5.656025      6.263399
  H      -2.083487      4.456014      7.489911
  H      -0.382340      4.104820      4.953599
  H      -0.025339      3.528548      6.608613
  H      -0.290862      0.311272      3.017206
  H      -0.223138      2.086137      2.805158
  H      -0.560446      0.446568      5.346505
  H       0.585746      1.775727      5.085256
  H      -3.525172      0.314913      7.252295
  H      -2.595091     -0.171847      5.826242
  H      -2.491994      2.490717      7.325157
  H      -1.187807      1.272520      7.296785
  C     -11.909035      1.687098      5.413175
  C     -10.746663      2.428451      6.042395
  O     -10.423784      3.570264      5.713544
  N     -10.088058      1.705844      7.013213
  C      -8.927282      2.071065      7.720225
  C      -8.111466      1.044858      8.220690
  C      -6.939111      1.344664      8.903383
  C      -6.594068      2.675336      9.108226
  F      -5.416173      2.941542      9.725314
  C      -7.393427      3.727182      8.638584
  C      -7.017100      5.159642      8.855287
  O      -6.498398      5.548399      9.890026
  C      -7.232392      6.112039      7.664853
  C      -6.438043      5.566001      6.505569
  C      -7.076061      5.023858      5.373456
  C      -6.328849      4.288549      4.463205
  N      -5.011212      4.126177      4.611849
  C      -4.364313      4.691204      5.680069
  C      -5.054839      5.438777      6.646585
  C      -8.559784      3.403651      7.927144
  C       2.553103     -2.823853      5.243407
  C       1.241728     -2.848821      4.486664
  O       0.471774     -1.887588      4.445158
  N       0.991652     -4.043392      3.847878
  C      -0.102503     -4.357663      3.018221
  C       0.092628     -5.280658      1.977311
  C      -0.947458     -5.606570      1.111407
  C      -2.175926     -4.981134      1.275438
  F      -3.184944     -5.284951      0.417966
  C      -2.415908     -4.087051      2.321481
  C      -3.727400     -3.391228      2.521215
  O      -4.229436     -3.306100      3.632858
  C      -4.329221     -2.652506      1.314961
  C      -4.271910     -1.177462      1.644067
  C      -5.443408     -0.403990      1.724173
  C      -5.372432      0.887579      2.234079
  N      -4.215728      1.410625      2.656794
  C      -3.062659      0.666097      2.575377
  C      -3.048944     -0.616136      2.011975
  C      -1.369630     -3.796153      3.208520
  C      -7.297187     -6.762596     13.517188
  C      -7.235528     -7.089145     12.038416
  O      -7.202861     -8.238331     11.606071
  N      -7.220941     -5.969380     11.227971
  C      -7.166452     -5.890574      9.828162
  C      -7.179596     -7.022130      8.987794
  C      -7.127570     -6.853288      7.607925
  C      -7.060514     -5.578915      7.059548
  F      -7.021023     -5.487298      5.703978
  C      -7.044389     -4.426327      7.860930
  C      -6.970660     -3.008872      7.379003
  O      -7.029277     -2.086159      8.188820
  C      -6.810117     -2.739063      5.888083
  C      -6.647976     -1.284562      5.566010
  C      -7.734141     -0.511375      5.141595
  C      -7.505798      0.835332      4.855675
  N      -6.315502      1.432654      4.964202
  C      -5.261421      0.700015      5.387615
  C      -5.404282     -0.675846      5.683231
  C      -7.100639     -4.620653      9.250632
  H     -11.569181      0.750080      4.946581
  H     -12.663899      1.429611      6.170739
  H     -12.366336      2.325459      4.651367
  H     -10.385370      0.741498      7.136545
  H      -8.364254     -0.000964      8.042417
  H      -6.287536      0.541287      9.248523
  H      -6.881734      7.102672      7.981619
  H      -8.298068      6.179611      7.403430
  H      -8.154857      5.104752      5.246565
  H      -6.791526      3.797493      3.608200
  H      -4.537785      5.807090      7.533472
  H      -9.194032      4.192395      7.533676
  H       3.401961     -2.978830      4.560676
  H       2.662143     -1.853423      5.736837
  H       2.582874     -3.621729      5.999773
  H       1.749962     -4.721103      3.850986
  H       1.073008     -5.740646      1.837011
  H      -0.809764     -6.328901      0.306771
  H      -3.766340     -2.878625      0.399877
  H      -5.369306     -2.977810      1.173728
  H      -6.405656     -0.818174      1.426398
  H      -6.259131      1.510277      2.341379
  H      -2.124464     -1.193932      1.996112
  H      -1.550491     -3.102780      4.026449
  H      -7.298394     -7.698117     14.084463
  H      -6.432302     -6.154527     13.821857
  H      -8.208438     -6.193619     13.754826
  H      -7.240028     -5.072969     11.707683
  H      -7.230094     -8.015191      9.426151
  H      -7.141811     -7.716190      6.941519
  H      -7.687405     -3.162760      5.373104
  H      -5.948732     -3.317941      5.518676
  H      -8.728642     -0.944903      5.029048
  H      -8.326885      1.474813      4.513967
  H      -4.542012     -1.291906      5.939933
  H      -7.091335     -3.723875      9.874474
  N      -2.665342      4.024052      2.955395
  N      -2.485838      5.040615      2.190467
  H      -2.189542      4.916562      1.220658
  H      -2.791236      5.969013      2.493766
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.531436637007
  N      -3.088388      4.250246      5.626695
  Mo     -3.234549      2.791845      4.159986
  N      -4.037810      1.343928      5.465960
  C      -3.046679      0.691197      6.314794
  C      -2.002925      1.711052      6.702472
  N      -1.429274      2.370223      5.476944
  C      -0.821354      3.684841      5.856963
  C      -1.929726      4.595981      6.395976
  C      -0.421456      1.429353      4.849065
  C      -0.704135      1.258347      3.361016
  N      -2.124598      1.348312      3.234264
  H      -1.637159      5.652396      6.258524
  H      -2.081203      4.448465      7.482069
  H      -0.380864      4.106871      4.944432
  H      -0.021195      3.526149      6.597710
  H      -0.295696      0.297037      3.011106
  H      -0.228988      2.070963      2.777641
  H      -0.526762      0.453163      5.337442
  H       0.593617      1.798625      5.050844
  H      -3.508816      0.304644      7.239888
  H      -2.585931     -0.177066      5.806278
  H      -2.483842      2.481285      7.312705
  H      -1.177812      1.265492      7.279502
  C     -11.893501      1.626981      5.482387
  C     -10.734809      2.386806      6.096712
  O     -10.432547      3.532620      5.761884
  N     -10.052835      1.674295      7.058610
  C      -8.886530      2.054939      7.748210
  C      -8.052410      1.039586      8.239798
  C      -6.875984      1.354601      8.908349
  C      -6.544050      2.689276      9.106610
  F      -5.361446      2.970102      9.709169
  C      -7.361100      3.730314      8.643573
  C      -6.997897      5.167061      8.850474
  O      -6.477246      5.566503      9.880343
  C      -7.225896      6.109484      7.654717
  C      -6.433562      5.560623      6.495162
  C      -7.073433      5.010724      5.367508
  C      -6.326541      4.274234      4.457090
  N      -5.006890      4.117816      4.601667
  C      -4.360265      4.686724      5.668159
  C      -5.050309      5.437034      6.632502
  C      -8.532135      3.391900      7.947138
  C       2.474738     -2.798318      5.324031
  C       1.187594     -2.818735      4.526747
  O       0.420723     -1.855807      4.464072
  N       0.953600     -4.010867      3.878538
  C      -0.116078     -4.315386      3.012790
  C       0.113718     -5.214604      1.958359
  C      -0.902422     -5.534470      1.062616
  C      -2.141274     -4.925916      1.211182
  F      -3.127483     -5.226238      0.326526
  C      -2.415205     -4.053442      2.267431
  C      -3.742459     -3.383304      2.449712
  O      -4.273299     -3.331247      3.549503
  C      -4.329587     -2.632800      1.244299
  C      -4.267547     -1.161429      1.589701
  C      -5.438391     -0.387406      1.674942
  C      -5.368905      0.896194      2.204786
  N      -4.214289      1.411207      2.641405
  C      -3.061663      0.667239      2.554492
  C      -3.045593     -0.606648      1.971672
  C      -1.392155     -3.768368      3.183789
  C      -7.378504     -6.748170     13.543145
  C      -7.301832     -7.081813     12.066568
  O      -7.273331     -8.233237     11.639625
  N      -7.268669     -5.965510     11.251702
  C      -7.197354     -5.893015      9.852379
  C      -7.207953     -7.028005      9.016598
  C      -7.138859     -6.865270      7.636756
  C      -7.057860     -5.593734      7.083691
  F      -7.001432     -5.508276      5.728220
  C      -7.043429     -4.437939      7.880354
  C      -6.955694     -3.022870      7.393814
  O      -7.015330     -2.097460      8.199809
  C      -6.793722     -2.758978      5.902292
  C      -6.635416     -1.304471      5.571319
  C      -7.723413     -0.535272      5.142043
  C      -7.497637      0.807594      4.842079
  N      -6.310393      1.409931      4.946152
  C      -5.254383      0.685336      5.378320
  C      -5.392992     -0.689657      5.684013
  C      -7.116664     -4.625929      9.270257
  H     -11.545376      0.694917      5.012008
  H     -12.635017      1.358548      6.249209
  H     -12.369722      2.257692      4.725821
  H     -10.334884      0.705843      7.185486
  H      -8.294486     -0.009541      8.066156
  H      -6.211377      0.560584      9.249476
  H      -6.880220      7.104308      7.963650
  H      -8.293126      6.166978      7.397884
  H      -8.152905      5.088284      5.244861
  H      -6.788770      3.778665      3.604658
  H      -4.531254      5.809138      7.516677
  H      -9.180495      4.172365      7.560266
  H       3.344097     -2.954234      4.667892
  H       2.571046     -1.829166      5.822586
  H       2.479013     -3.597820      6.079169
  H       1.709648     -4.690730      3.900599
  H       1.101877     -5.661796      1.832630
  H      -0.738610     -6.239927      0.248018
  H      -3.760686     -2.852758      0.331636
  H      -5.371001     -2.948913      1.093972
  H      -6.399607     -0.796609      1.366992
  H      -6.256151      1.518051      2.315539
  H      -2.121366     -1.184604      1.950387
  H      -1.600069     -3.092261      4.010482
  H      -7.393205     -7.681007     14.114578
  H      -6.513111     -6.144782     13.855468
  H      -8.288416     -6.171638     13.767164
  H      -7.286646     -5.066940     11.727402
  H      -7.269685     -8.018841      9.458535
  H      -7.150344     -7.730929      6.973888
  H      -7.668189     -3.187692      5.386891
  H      -5.930780     -3.338229      5.537354
  H      -8.717652     -0.971196      5.034074
  H      -8.320219      1.441413      4.492496
  H      -4.527906     -1.298236      5.948383
  H      -7.108319     -3.726606      9.890370
  N      -2.663091      4.016595      2.949323
  N      -2.472627      5.026567      2.178022
  H      -2.181090      4.891383      1.208252
  H      -2.779052      5.957386      2.472665
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.532233238027
  N      -3.092236      4.254032      5.620712
  Mo     -3.236180      2.797121      4.153809
  N      -4.036649      1.348262      5.462816
  C      -3.039546      0.694577      6.303109
  C      -1.996565      1.715295      6.691361
  N      -1.426326      2.380564      5.468367
  C      -0.823769      3.696280      5.853467
  C      -1.936371      4.602334      6.392773
  C      -0.414166      1.447113      4.836084
  C      -0.706632      1.263902      3.350685
  N      -2.127844      1.348900      3.236558
  H      -1.647359      5.660080      6.258341
  H      -2.090147      4.451789      7.478172
  H      -0.384288      4.122832      4.942530
  H      -0.024031      3.538290      6.594666
  H      -0.300329      0.299756      3.006685
  H      -0.237286      2.072950      2.757421
  H      -0.499689      0.471134      5.329203
  H       0.597597      1.832756      5.023415
  H      -3.493531      0.304480      7.230861
  H      -2.579864     -0.170293      5.788151
  H      -2.476784      2.481158      7.307590
  H      -1.170706      1.266824      7.265234
  C     -11.852248      1.568909      5.498464
  C     -10.704826      2.347954      6.109991
  O     -10.423245      3.498774      5.774909
  N     -10.007650      1.645758      7.068295
  C      -8.842937      2.042841      7.751523
  C      -7.993574      1.039506      8.240646
  C      -6.818333      1.371563      8.903603
  C      -6.503022      2.710669      9.097510
  F      -5.320623      3.008723      9.692369
  C      -7.336014      3.740106      8.636886
  C      -6.989605      5.182173      8.839025
  O      -6.472951      5.590725      9.867108
  C      -7.230887      6.116473      7.639351
  C      -6.438319      5.565250      6.481068
  C      -7.077488      5.008917      5.356751
  C      -6.328927      4.271329      4.448314
  N      -5.008842      4.119148      4.591045
  C      -4.363923      4.691139      5.657752
  C      -5.054668      5.444790      6.618222
  C      -8.505619      3.384901      7.946910
  C       2.349689     -2.860420      5.465350
  C       1.091446     -2.851737      4.623125
  O       0.346404     -1.873732      4.537931
  N       0.856852     -4.035289      3.960780
  C      -0.186821     -4.311191      3.053526
  C       0.071307     -5.191539      1.989988
  C      -0.917951     -5.489299      1.057980
  C      -2.157761     -4.877333      1.181006
  F      -3.118645     -5.159744      0.263259
  C      -2.459956     -4.020748      2.242852
  C      -3.795157     -3.359498      2.395117
  O      -4.362735     -3.332906      3.477427
  C      -4.350755     -2.591895      1.185593
  C      -4.275657     -1.124803      1.546073
  C      -5.441615     -0.343649      1.635439
  C      -5.367862      0.931667      2.183420
  N      -4.212831      1.432381      2.633146
  C      -3.064281      0.683763      2.539489
  C      -3.051288     -0.581910      1.938875
  C      -1.463366     -3.756731      3.194941
  C      -7.362491     -6.757923     13.541366
  C      -7.277844     -7.091826     12.065266
  O      -7.243963     -8.243238     11.638988
  N      -7.244440     -5.975718     11.250349
  C      -7.167576     -5.903520      9.851426
  C      -7.168682     -7.038758      9.015974
  C      -7.094439     -6.875779      7.636502
  C      -7.017932     -5.604118      7.083274
  F      -6.954906     -5.519017      5.727953
  C      -7.013095     -4.448292      7.879480
  C      -6.931149     -3.032347      7.393434
  O      -6.987706     -2.107894      8.200576
  C      -6.771326     -2.768276      5.902033
  C      -6.623628     -1.312460      5.570255
  C      -7.713380     -0.547720      5.137660
  C      -7.492630      0.793621      4.832580
  N      -6.308921      1.402103      4.936301
  C      -5.251024      0.684274      5.374759
  C      -5.384669     -0.689907      5.686125
  C      -7.090911     -4.636273      9.269147
  H     -11.490143      0.643764      5.025079
  H     -12.586260      1.286608      6.267431
  H     -12.341806      2.192515      4.744542
  H     -10.272944      0.672500      7.194230
  H      -8.219916     -0.013852      8.070708
  H      -6.141523      0.588060      9.244884
  H      -6.891996      7.116047      7.940404
  H      -8.299592      6.163980      7.387228
  H      -8.157262      5.082809      5.235264
  H      -6.790218      3.772009      3.597577
  H      -4.535196      5.820500      7.500580
  H      -9.165933      4.156132      7.561897
  H       3.238279     -3.031179      4.839453
  H       2.447962     -1.895585      5.971783
  H       2.311032     -3.663139      6.215975
  H       1.597598     -4.730630      4.004801
  H       1.060457     -5.642138      1.887181
  H      -0.733246     -6.180899      0.236094
  H      -3.771412     -2.811111      0.279582
  H      -5.394635     -2.890812      1.019287
  H      -6.404165     -0.742980      1.319020
  H      -6.252926      1.555703      2.298178
  H      -2.129531     -1.163170      1.912451
  H      -1.691241     -3.091996      4.025867
  H      -7.376709     -7.690514     14.113144
  H      -6.500793     -6.151414     13.857622
  H      -8.275489     -6.184546     13.760593
  H      -7.268173     -5.077067     11.725628
  H      -7.227018     -8.029804      9.457797
  H      -7.097980     -7.741634      6.973857
  H      -7.642210     -3.203558      5.386133
  H      -5.904327     -3.341138      5.536974
  H      -8.705686     -0.987595      5.027127
  H      -8.317414      1.422462      4.478964
  H      -4.517667     -1.291251      5.958971
  H      -7.089454     -3.736644      9.888751
  N      -2.663548      4.021147      2.944765
  N      -2.462537      5.022902      2.165485
  H      -2.174142      4.878059      1.196050
  H      -2.769690      5.957505      2.447111
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.532958746467
  N      -3.090563      4.242819      5.622746
  Mo     -3.234048      2.788584      4.154641
  N      -4.038155      1.341445      5.464123
  C      -3.038401      0.684342      6.299155
  C      -1.993443      1.702427      6.689668
  N      -1.422598      2.371579      5.470173
  C      -0.822384      3.686530      5.860282
  C      -1.937370      4.589778      6.399205
  C      -0.408989      1.443259      4.833741
  C      -0.710579      1.248129      3.350346
  N      -2.132516      1.330855      3.245509
  H      -1.648584      5.648056      6.268387
  H      -2.094897      4.436264      7.483625
  H      -0.381546      4.116769      4.951765
  H      -0.024217      3.527013      6.602770
  H      -0.308363      0.280093      3.012073
  H      -0.243327      2.051455      2.747797
  H      -0.481675      0.468303      5.330605
  H       0.600461      1.840316      5.008855
  H      -3.488455      0.290214      7.227026
  H      -2.578454     -0.177135      5.778479
  H      -2.472215      2.465532      7.310495
  H      -1.168940      1.249179      7.261799
  C     -11.822478      1.521305      5.531052
  C     -10.682374      2.316742      6.135461
  O     -10.424054      3.474014      5.804507
  N      -9.967034      1.622098      7.085595
  C      -8.802228      2.033347      7.760261
  C      -7.937923      1.040868      8.244344
  C      -6.762673      1.387738      8.900167
  C      -6.462274      2.730348      9.091026
  F      -5.279687      3.042602      9.677853
  C      -7.310037      3.749341      8.634869
  C      -6.976055      5.195371      8.832607
  O      -6.462316      5.611267      9.859026
  C      -7.224919      6.122044      7.629028
  C      -6.433200      5.566669      6.472094
  C      -7.072747      5.007079      5.349801
  C      -6.324190      4.266024      4.443871
  N      -5.004467      4.112838      4.587396
  C      -4.360087      4.685166      5.654738
  C      -5.050091      5.444948      6.610476
  C      -8.479550      3.379939      7.952682
  C       2.232205     -2.823592      5.548809
  C       1.001775     -2.820789      4.666437
  O       0.263974     -1.840989      4.543804
  N       0.784023     -4.011299      4.010400
  C      -0.231149     -4.287739      3.071156
  C       0.059970     -5.160788      2.010271
  C      -0.902303     -5.456240      1.049399
  C      -2.147240     -4.848367      1.142356
  F      -3.081891     -5.130484      0.197664
  C      -2.480587     -3.998040      2.200264
  C      -3.824145     -3.349301      2.324158
  O      -4.418490     -3.339823      3.391568
  C      -4.355374     -2.566428      1.114742
  C      -4.278001     -1.105280      1.496335
  C      -5.442453     -0.321688      1.591566
  C      -5.367627      0.945570      2.159370
  N      -4.213209      1.433095      2.624922
  C      -3.066569      0.683310      2.527165
  C      -3.054544     -0.572355      1.905048
  C      -1.511712     -3.737909      3.180678
  C      -7.369301     -6.754473     13.550394
  C      -7.279293     -7.091457     12.075259
  O      -7.243172     -8.243548     11.651442
  N      -7.243455     -5.976830     11.258498
  C      -7.162168     -5.907389      9.859776
  C      -7.157395     -7.044314      9.026649
  C      -7.078397     -6.883864      7.647207
  C      -7.002983     -5.613213      7.091613
  F      -6.933720     -5.530790      5.736482
  C      -7.004125     -4.455883      7.885422
  C      -6.923062     -3.040743      7.396868
  O      -6.974765     -2.115445      8.203089
  C      -6.765569     -2.779434      5.904306
  C      -6.621902     -1.323372      5.569525
  C      -7.711031     -0.559320      5.133302
  C      -7.488547      0.778315      4.817845
  N      -6.305938      1.388025      4.922372
  C      -5.249967      0.674334      5.371359
  C      -5.383652     -0.698701      5.687884
  C      -7.086525     -4.641210      9.275155
  H     -11.449801      0.604943      5.049065
  H     -12.544057      1.222540      6.305475
  H     -12.329824      2.140568      4.785335
  H     -10.215406      0.644066      7.208718
  H      -8.150585     -0.015811      8.076958
  H      -6.073268      0.614299      9.239201
  H      -6.889331      7.124686      7.923842
  H      -8.294482      6.164406      7.379931
  H      -8.152310      5.081038      5.227376
  H      -6.786304      3.765598      3.594297
  H      -4.530524      5.822464      7.491973
  H      -9.151077      4.142905      7.570658
  H       3.139560     -3.005944      4.953943
  H       2.318460     -1.852742      6.045780
  H       2.165944     -3.616441      6.307925
  H       1.519108     -4.709922      4.084536
  H       1.053638     -5.606205      1.932308
  H      -0.693175     -6.141725      0.228341
  H      -3.764699     -2.777121      0.214422
  H      -5.398759     -2.857634      0.932747
  H      -6.404461     -0.712470      1.263375
  H      -6.250744      1.571916      2.276114
  H      -2.134261     -1.155386      1.873187
  H      -1.762109     -3.078118      4.008739
  H      -7.384674     -7.685926     14.123966
  H      -6.509368     -6.146560     13.868530
  H      -8.283548     -6.181524     13.765209
  H      -7.270055     -5.077287     11.731864
  H      -7.214883     -8.034632      9.470095
  H      -7.076867     -7.751002      6.986310
  H      -7.634512     -3.219705      5.389651
  H      -5.896838     -3.349068      5.539063
  H      -8.703073     -0.999070      5.020888
  H      -8.312561      1.404227      4.457182
  H      -4.517831     -1.297089      5.969626
  H      -7.089012     -3.740199      9.892643
  N      -2.653087      4.010690      2.948419
  N      -2.438353      5.002929      2.160914
  H      -2.152349      4.846902      1.192379
  H      -2.744116      5.942445      2.427322
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.533643586243
  N      -3.096089      4.249069      5.613276
  Mo     -3.236139      2.796650      4.144737
  N      -4.036161      1.347942      5.458042
  C      -3.029582      0.691591      6.284932
  C      -1.985136      1.710811      6.674835
  N      -1.418528      2.386437      5.457117
  C      -0.825458      3.703692      5.849880
  C      -1.944782      4.600013      6.390715
  C      -0.400270      1.466967      4.815399
  C      -0.712189      1.260749      3.334885
  N      -2.135456      1.333584      3.243055
  H      -1.661118      5.659993      6.262122
  H      -2.102045      4.443405      7.474674
  H      -0.386874      4.138478      4.942422
  H      -0.026326      3.546924      6.591990
  H      -0.309075      0.291649      3.000195
  H      -0.252758      2.061337      2.722704
  H      -0.458700      0.492610      5.315541
  H       0.605754      1.877062      4.978674
  H      -3.473181      0.291741      7.213538
  H      -2.568289     -0.164631      5.757265
  H      -2.463717      2.470045      7.300806
  H      -1.158383      1.256788      7.243009
  C     -11.785858      1.466779      5.559560
  C     -10.656545      2.280727      6.159806
  O     -10.421618      3.443991      5.832005
  N      -9.922614      1.595083      7.102206
  C      -8.759483      2.022642      7.769273
  C      -7.878958      1.042351      8.249105
  C      -6.704521      1.406003      8.897616
  C      -6.420760      2.752591      9.085370
  F      -5.238577      3.080499      9.664389
  C      -7.284827      3.759422      8.633672
  C      -6.967669      5.210252      8.825271
  O      -6.457691      5.636866      9.849153
  C      -7.228655      6.127715      7.617506
  C      -6.439411      5.571293      6.459620
  C      -7.079381      5.005728      5.340318
  C      -6.330165      4.264479      4.435448
  N      -5.009564      4.115094      4.577514
  C      -4.365508      4.690857      5.643360
  C      -5.056009      5.454216      6.595909
  C      -8.453562      3.373961      7.958849
  C       2.108164     -2.885818      5.682404
  C       0.907058     -2.859310      4.760978
  O       0.182601     -1.871149      4.627936
  N       0.697030     -4.039816      4.084683
  C      -0.291264     -4.291596      3.109737
  C       0.027858     -5.143257      2.039709
  C      -0.906862     -5.414497      1.045131
  C      -2.151905     -4.803711      1.115257
  F      -3.058928     -5.061641      0.137234
  C      -2.513483     -3.973947      2.180275
  C      -3.862135     -3.330065      2.277152
  O      -4.489316     -3.344701      3.325655
  C      -4.365208     -2.533066      1.064982
  C      -4.283911     -1.076816      1.462847
  C      -5.446563     -0.290858      1.565333
  C      -5.368296      0.971377      2.144972
  N      -4.212455      1.448502      2.617338
  C      -3.068551      0.696405      2.514499
  C      -3.059696     -0.552403      1.878722
  C      -1.572380     -3.737571      3.193271
  C      -7.364764     -6.767312     13.546016
  C      -7.267476     -7.103124     12.071039
  O      -7.228564     -8.254841     11.646297
  N      -7.228169     -5.987688     11.255333
  C      -7.140703     -5.917109      9.856931
  C      -7.129554     -7.053591      9.023089
  C      -7.044531     -6.892311      7.644068
  C      -6.969358     -5.621053      7.089635
  F      -6.893719     -5.537671      5.735107
  C      -6.976326     -4.464043      7.884247
  C      -6.894670     -3.048701      7.396635
  O      -6.950211     -2.123884      8.203318
  C      -6.743629     -2.785663      5.903389
  C      -6.608570     -1.329056      5.566666
  C      -7.700859     -0.569423      5.128788
  C      -7.480932      0.765656      4.802174
  N      -6.300804      1.380428      4.905103
  C      -5.242904      0.674784      5.363001
  C      -5.372813     -0.698083      5.685191
  C      -7.064987     -4.650452      9.273471
  H     -11.399283      0.559980      5.070307
  H     -12.496090      1.150452      6.337568
  H     -12.310398      2.079889      4.820585
  H     -10.152008      0.611919      7.221614
  H      -8.077452     -0.017549      8.084240
  H      -6.002511      0.642404      9.233770
  H      -6.898482      7.134509      7.904645
  H      -8.299984      6.161515      7.374111
  H      -8.159411      5.075683      5.219042
  H      -6.792785      3.760869      3.588052
  H      -4.536154      5.836043      7.475478
  H      -9.137430      4.127393      7.579617
  H       3.032211     -3.070601      5.114504
  H       2.188383     -1.921929      6.193845
  H       2.009712     -3.686959      6.429388
  H       1.420973     -4.748319      4.173653
  H       1.022207     -5.590281      1.981684
  H      -0.676433     -6.082722      0.215536
  H      -3.759886     -2.740373      0.173588
  H      -5.407506     -2.814799      0.862965
  H      -6.409412     -0.675021      1.231811
  H      -6.248217      1.601489      2.264221
  H      -2.140787     -1.137331      1.839829
  H      -1.842161     -3.092587      4.027155
  H      -7.381960     -7.699311     14.118755
  H      -6.506877     -6.158807     13.868713
  H      -8.280588     -6.195335     13.757042
  H      -7.258092     -5.088528     11.729245
  H      -7.187221     -8.044339      9.465641
  H      -7.038066     -7.759089      6.982647
  H      -7.610539     -3.231784      5.390391
  H      -5.872183     -3.349389      5.535389
  H      -8.691487     -1.013068      5.017173
  H      -8.306343      1.385694      4.434279
  H      -4.505801     -1.291858      5.974104
  H      -7.071896     -3.749746      9.891498
  N      -2.655584      4.017463      2.938761
  N      -2.433756      5.001801      2.142850
  H      -2.153144      4.834433      1.174525
  H      -2.741445      5.943956      2.397388
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.534294257481
  N      -3.095778      4.244419      5.607197
  Mo     -3.234362      2.792405      4.139532
  N      -4.038788      1.348359      5.456617
  C      -3.030257      0.689265      6.278646
  C      -1.983188      1.706162      6.668655
  N      -1.415240      2.383782      5.452870
  C      -0.824937      3.701842      5.846623
  C      -1.945674      4.597014      6.385895
  C      -0.394810      1.468054      4.809728
  C      -0.713997      1.250756      3.331988
  N      -2.137880      1.318134      3.248800
  H      -1.663047      5.657262      6.257103
  H      -2.104386      4.440610      7.469596
  H      -0.385100      4.137185      4.940047
  H      -0.026637      3.546455      6.590067
  H      -0.311401      0.279438      3.002566
  H      -0.258549      2.046567      2.710546
  H      -0.445759      0.495685      5.314674
  H       0.609217      1.885905      4.964042
  H      -3.472314      0.286601      7.206762
  H      -2.570339     -0.164678      5.746327
  H      -2.459935      2.465334      7.296224
  H      -1.157236      1.249531      7.235820
  C     -11.751518      1.425644      5.580033
  C     -10.633513      2.256290      6.178407
  O     -10.413872      3.421604      5.847185
  N      -9.887612      1.581245      7.119173
  C      -8.726698      2.022874      7.780338
  C      -7.835912      1.052657      8.262620
  C      -6.662815      1.430301      8.905436
  C      -6.390553      2.780410      9.085690
  F      -5.209087      3.121694      9.658514
  C      -7.265068      3.776955      8.631894
  C      -6.959575      5.231675      8.814378
  O      -6.455467      5.669022      9.836494
  C      -7.225729      6.139020      7.600169
  C      -6.437203      5.577499      6.444321
  C      -7.077127      5.007376      5.327396
  C      -6.328066      4.263042      4.425429
  N      -5.007866      4.112752      4.568877
  C      -4.363750      4.690445      5.633580
  C      -5.053840      5.460355      6.581479
  C      -8.432264      3.378067      7.962369
  C       1.982842     -2.899750      5.795180
  C       0.807417     -2.864292      4.841681
  O       0.087992     -1.874369      4.697285
  N       0.615918     -4.038064      4.148444
  C      -0.344118     -4.278565      3.142288
  C       0.008867     -5.110768      2.067747
  C      -0.897095     -5.371255      1.044144
  C      -2.146914     -4.768411      1.090140
  F      -3.025465     -5.016253      0.083933
  C      -2.542518     -3.957601      2.157655
  C      -3.899386     -3.325849      2.226702
  O      -4.553859     -3.358569      3.257989
  C      -4.373022     -2.512086      1.013264
  C      -4.288103     -1.061272      1.429815
  C      -5.448383     -0.272829      1.538761
  C      -5.366742      0.983035      2.131540
  N      -4.210198      1.448922      2.613035
  C      -3.069171      0.693558      2.506980
  C      -3.063333     -0.547065      1.855787
  C      -1.630723     -3.732551      3.199564
  C      -7.329906     -6.784879     13.538435
  C      -7.235260     -7.117455     12.062593
  O      -7.195773     -8.268219     11.635296
  N      -7.199405     -6.000356     11.248933
  C      -7.116051     -5.926809      9.850314
  C      -7.104276     -7.061657      9.014234
  C      -7.023643     -6.897658      7.635242
  C      -6.953555     -5.625039      7.083089
  F      -6.881600     -5.538850      5.728776
  C      -6.961285     -4.469449      7.880078
  C      -6.884308     -3.053216      7.394704
  O      -6.929469     -2.130036      8.204206
  C      -6.743848     -2.786744      5.901020
  C      -6.611279     -1.330107      5.564747
  C      -7.703971     -0.570675      5.127881
  C      -7.482936      0.763424      4.797042
  N      -6.302788      1.378358      4.898857
  C      -5.244409      0.674319      5.359864
  C      -5.375225     -0.698438      5.682732
  C      -7.045211     -4.658900      9.269181
  H     -11.351988      0.524349      5.090712
  H     -12.455813      1.099114      6.359249
  H     -12.286378      2.030350      4.841495
  H     -10.102148      0.594590      7.237986
  H      -8.025739     -0.009881      8.103865
  H      -5.952267      0.675433      9.243627
  H      -6.899375      7.149391      7.879126
  H      -8.297867      6.166941      7.358815
  H      -8.157164      5.076646      5.204991
  H      -6.791624      3.757322      3.579807
  H      -4.534431      5.845607      7.459833
  H      -9.124045      4.123225      7.581013
  H       2.921873     -3.080125      5.250844
  H       2.049583     -1.940324      6.316955
  H       1.864266     -3.707073      6.532603
  H       1.336287     -4.748349      4.251767
  H       1.007104     -5.551356      2.029949
  H      -0.640845     -6.024948      0.210502
  H      -3.751015     -2.714659      0.132345
  H      -5.413088     -2.784084      0.788176
  H      -6.411677     -0.649669      1.198271
  H      -6.242682      1.617743      2.253214
  H      -2.146485     -1.135038      1.811068
  H      -1.925696     -3.102875      4.036680
  H      -7.344232     -7.718160     14.109226
  H      -6.472261     -6.175591     13.860459
  H      -8.246228     -6.214863     13.752829
  H      -7.230025     -5.102174     11.724687
  H      -7.158227     -8.053444      9.454998
  H      -7.016739     -7.763154      6.972102
  H      -7.613239     -3.233508      5.392828
  H      -5.873981     -3.348589      5.526024
  H      -8.694602     -1.015116      5.016872
  H      -8.307917      1.381804      4.425375
  H      -4.509346     -1.292910      5.973886
  H      -7.052606     -3.759391      9.889052
  N      -2.647875      4.007112      2.932183
  N      -2.415999      4.984039      2.128976
  H      -2.138201      4.806243      1.161625
  H      -2.724733      5.928929      2.371707
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.534913932225
  N      -3.098484      4.247321      5.600055
  Mo     -3.234943      2.793977      4.133692
  N      -4.034329      1.352819      5.456731
  C      -3.019437      0.695785      6.273202
  C      -1.973642      1.715159      6.659774
  N      -1.410217      2.394201      5.442650
  C      -0.825156      3.715124      5.834302
  C      -1.947894      4.606138      6.375440
  C      -0.386544      1.484285      4.796817
  C      -0.716238      1.254772      3.322867
  N      -2.141232      1.311350      3.251631
  H      -1.670275      5.667467      6.244769
  H      -2.103587      4.450085      7.459610
  H      -0.388403      4.151183      4.926577
  H      -0.024659      3.564046      6.576407
  H      -0.310842      0.283046      2.997472
  H      -0.269958      2.047667      2.690952
  H      -0.425915      0.514833      5.307794
  H       0.614621      1.912580      4.939684
  H      -3.456454      0.289337      7.201970
  H      -2.558244     -0.155153      5.736290
  H      -2.449716      2.474179      7.288142
  H      -1.145263      1.260253      7.224706
  C     -11.707427      1.370552      5.614140
  C     -10.599276      2.218018      6.206884
  O     -10.404053      3.388941      5.880227
  N      -9.835470      1.553139      7.140631
  C      -8.677806      2.011803      7.795126
  C      -7.771343      1.054087      8.274175
  C      -6.600918      1.448619      8.911315
  C      -6.346392      2.802891      9.089135
  F      -5.167126      3.162009      9.656139
  C      -7.236451      3.786501      8.637640
  C      -6.950017      5.246112      8.814217
  O      -6.451569      5.694212      9.834235
  C      -7.227241      6.143537      7.594894
  C      -6.440166      5.579944      6.439048
  C      -7.081320      5.003588      5.326446
  C      -6.332781      4.258280      4.425185
  N      -5.012220      4.111019      4.565872
  C      -4.366575      4.692991      5.627276
  C      -5.055779      5.467012      6.572765
  C      -8.401025      3.371054      7.974006
  C       1.855560     -2.904208      5.892974
  C       0.708314     -2.864610      4.905929
  O      -0.002661     -1.871469      4.740111
  N       0.532512     -4.037537      4.207134
  C      -0.398769     -4.272286      3.173041
  C      -0.018169     -5.097189      2.102309
  C      -0.898603     -5.351701      1.054736
  C      -2.149571     -4.749741      1.073235
  F      -3.003942     -4.995144      0.045852
  C      -2.571388     -3.945104      2.135530
  C      -3.929811     -3.313935      2.180415
  O      -4.608448     -3.361293      3.195301
  C      -4.378318     -2.488648      0.964464
  C      -4.292276     -1.042429      1.396833
  C      -5.451773     -0.254980      1.513205
  C      -5.368897      0.994972      2.116974
  N      -4.212273      1.453591      2.606362
  C      -3.071684      0.697323      2.497459
  C      -3.066912     -0.534856      1.830796
  C      -1.686134     -3.727143      3.200492
  C      -7.347426     -6.793626     13.529391
  C      -7.240988     -7.125510     12.054273
  O      -7.197505     -8.276142     11.626951
  N      -7.199014     -6.008325     11.241050
  C      -7.105524     -5.934441      9.843022
  C      -7.086193     -7.069149      9.007012
  C      -6.996343     -6.905005      7.628613
  C      -6.924795     -5.632200      7.076969
  F      -6.843970     -5.545971      5.723337
  C      -6.939458     -4.476614      7.874043
  C      -6.861699     -3.060422      7.389163
  O      -6.908234     -2.136941      8.198731
  C      -6.723818     -2.793493      5.895778
  C      -6.597258     -1.336941      5.558046
  C      -7.690339     -0.581032      5.116445
  C      -7.471556      0.752158      4.781702
  N      -6.294879      1.371030      4.887467
  C      -5.235348      0.672249      5.355713
  C      -5.363005     -0.700089      5.679588
  C      -7.032308     -4.666440      9.262548
  H     -11.295600      0.479473      5.116137
  H     -12.398257      1.026658      6.397986
  H     -12.260423      1.968970      4.883911
  H     -10.029972      0.561758      7.255010
  H      -7.947830     -0.011146      8.117252
  H      -5.878679      0.703906      9.247507
  H      -6.907963      7.158588      7.864804
  H      -8.300849      6.161546      7.358690
  H      -8.161909      5.069040      5.206305
  H      -6.798065      3.749080      3.582562
  H      -4.535312      5.857597      7.448109
  H      -9.104844      4.105914      7.594563
  H       2.809178     -3.088383      5.375901
  H       1.910956     -1.944743      6.416072
  H       1.713222     -3.710364      6.627473
  H       1.246194     -4.751169      4.331963
  H       0.980699     -5.537820      2.087157
  H      -0.622100     -6.001136      0.224186
  H      -3.740946     -2.686092      0.093630
  H      -5.415201     -2.754523      0.719054
  H      -6.414928     -0.627704      1.167838
  H      -6.242610      1.632336      2.241111
  H      -2.151123     -1.123965      1.779133
  H      -2.001944     -3.103766      4.034433
  H      -7.365359     -7.727151     14.099691
  H      -6.492739     -6.183754     13.858206
  H      -8.265883     -6.224504     13.737013
  H      -7.234044     -5.110229     11.716695
  H      -7.141868     -8.061087      9.447293
  H      -6.983602     -7.770440      6.965457
  H      -7.591496     -3.244407      5.388201
  H      -5.851774     -3.351954      5.520165
  H      -8.679085     -1.029034      5.003609
  H      -8.296639      1.366350      4.403185
  H      -4.497217     -1.291726      5.976642
  H      -7.045272     -3.767026      9.882536
  N      -2.650103      4.004173      2.922138
  N      -2.412431      4.973218      2.109689
  H      -2.141447      4.784202      1.142503
  H      -2.723616      5.919998      2.341297
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.535519077069
  N      -3.101047      4.245610      5.592007
  Mo     -3.234411      2.792147      4.125765
  N      -4.037689      1.355448      5.452915
  C      -3.020308      0.696313      6.264522
  C      -1.974026      1.714538      6.652266
  N      -1.410030      2.395274      5.435862
  C      -0.827450      3.717159      5.827847
  C      -1.951047      4.607310      6.367179
  C      -0.383056      1.488746      4.790148
  C      -0.717421      1.251449      3.318441
  N      -2.142654      1.298835      3.255247
  H      -1.675137      5.668919      6.235556
  H      -2.107185      4.451913      7.451423
  H      -0.389612      4.152795      4.920435
  H      -0.027564      3.567844      6.571090
  H      -0.308799      0.280038      2.995622
  H      -0.278007      2.042994      2.679819
  H      -0.416462      0.521181      5.305603
  H       0.615948      1.923644      4.927474
  H      -3.456088      0.286465      7.192491
  H      -2.560181     -0.152021      5.722816
  H      -2.448828      2.473799      7.281293
  H      -1.145727      1.258370      7.216202
  C     -11.670259      1.327035      5.645499
  C     -10.569172      2.189047      6.230157
  O     -10.390948      3.362164      5.901243
  N      -9.792739      1.535768      7.161700
  C      -8.637913      2.009911      7.809635
  C      -7.720001      1.063839      8.290918
  C      -6.552203      1.473737      8.922845
  C      -6.311024      2.831405      9.093422
  F      -5.133743      3.205905      9.655343
  C      -7.212420      3.803052      8.639068
  C      -6.941374      5.266550      8.806027
  O      -6.450094      5.726848      9.824106
  C      -7.226653      6.152921      7.580381
  C      -6.441543      5.585622      6.425136
  C      -7.082693      5.006526      5.313979
  C      -6.333932      4.259132      4.414071
  N      -5.013650      4.110351      4.556635
  C      -4.368363      4.693750      5.617088
  C      -5.057284      5.472372      6.558791
  C      -8.374535      3.372534      7.980789
  C       1.730486     -2.915661      5.994257
  C       0.610539     -2.867085      4.976786
  O      -0.100332     -1.874725      4.805532
  N       0.458055     -4.031510      4.259085
  C      -0.444707     -4.258434      3.198341
  C      -0.031742     -5.067703      2.127774
  C      -0.884010     -5.315930      1.055661
  C      -2.139361     -4.723369      1.049424
  F      -2.966484     -4.964141     -0.001031
  C      -2.593129     -3.933339      2.109509
  C      -3.956158     -3.310225      2.128556
  O      -4.658204     -3.370697      3.126166
  C      -4.375039     -2.469903      0.911893
  C      -4.289131     -1.029440      1.362837
  C      -5.448274     -0.243097      1.486152
  C      -5.365562      0.999954      2.103498
  N      -4.210034      1.451464      2.601875
  C      -3.070137      0.694566      2.489713
  C      -3.064362     -0.529034      1.807512
  C      -1.736225     -3.721666      3.198832
  C      -7.330710     -6.810906     13.522852
  C      -7.226452     -7.139702     12.046960
  O      -7.186336     -8.289583     11.617033
  N      -7.182000     -6.020855     11.236112
  C      -7.090473     -5.944144      9.838124
  C      -7.074998     -7.077161      8.999806
  C      -6.987353     -6.910499      7.621555
  C      -6.914586     -5.636730      7.072205
  F      -6.836173     -5.548102      5.718658
  C      -6.925126     -4.482633      7.871743
  C      -6.845869     -3.065969      7.389523
  O      -6.883136     -2.144295      8.201580
  C      -6.719314     -2.795818      5.896038
  C      -6.595186     -1.338943      5.557762
  C      -7.690840     -0.585899      5.118529
  C      -7.474669      0.747630      4.780663
  N      -6.299343      1.368914      4.883738
  C      -5.236933      0.672763      5.350761
  C      -5.361890     -0.699501      5.675620
  C      -7.015442     -4.675100      9.260090
  H     -11.250065      0.441406      5.144749
  H     -12.350725      0.973960      6.434285
  H     -12.236579      1.917510      4.919068
  H      -9.972045      0.541493      7.276112
  H      -7.887436     -0.003749      8.139296
  H      -5.822143      0.737831      9.260951
  H      -6.911874      7.171622      7.841729
  H      -8.301296      6.163940      7.348398
  H      -8.163214      5.071901      5.193261
  H      -6.799460      3.748929      3.572266
  H      -4.537174      5.866056      7.432985
  H      -9.087219      4.097892      7.599770
  H       2.698638     -3.089061      5.501091
  H       1.767428     -1.963161      6.531522
  H       1.571963     -3.731905      6.714070
  H       1.170622     -4.744030      4.396042
  H       0.969906     -5.502188      2.132617
  H      -0.582476     -5.954373      0.225312
  H      -3.718091     -2.661321      0.054464
  H      -5.407252     -2.727863      0.640267
  H      -6.410674     -0.611439      1.134129
  H      -6.237474      1.639045      2.231086
  H      -2.149410     -1.118788      1.749632
  H      -2.077753     -3.110362      4.031731
  H      -7.350313     -7.745646     14.091050
  H      -6.474199     -6.203864     13.852098
  H      -8.247540     -6.240070     13.732757
  H      -7.214311     -5.123691     11.713697
  H      -7.131921     -8.069850      9.438224
  H      -6.977521     -7.774616      6.956676
  H      -7.590844     -3.245892      5.394347
  H      -5.850575     -3.354633      5.513162
  H      -8.678968     -1.036719      5.010098
  H      -8.301710      1.359887      4.402772
  H      -4.495222     -1.289756      5.973075
  H      -7.025153     -3.777045      9.882055
  N      -2.644474      3.996115      2.910656
  N      -2.397720      4.958461      2.092047
  H      -2.132547      4.758912      1.125396
  H      -2.710771      5.906476      2.315466
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.536127526778
  N      -3.104190      4.247230      5.582397
  Mo     -3.236625      2.794214      4.115532
  N      -4.040442      1.360985      5.444818
  C      -3.019690      0.700304      6.251264
  C      -1.973567      1.718101      6.639936
  N      -1.410891      2.400741      5.423506
  C      -0.829594      3.723043      5.815908
  C      -1.953637      4.611739      6.355671
  C      -0.381983      1.497461      4.775829
  C      -0.722896      1.254447      3.306390
  N      -2.148649      1.291796      3.253530
  H      -1.679952      5.673772      6.223215
  H      -2.108748      4.456452      7.440139
  H      -0.392336      4.159068      4.908376
  H      -0.029224      3.574376      6.558762
  H      -0.310449      0.284452      2.983796
  H      -0.292381      2.046360      2.662080
  H      -0.408199      0.531286      5.294860
  H       0.615050      1.938877      4.906512
  H      -3.452617      0.286318      7.178713
  H      -2.560796     -0.144669      5.704131
  H      -2.447084      2.476995      7.270310
  H      -1.144680      1.260826      7.202068
  C     -11.634626      1.283845      5.687972
  C     -10.540376      2.160466      6.263631
  O     -10.379634      3.335480      5.932384
  N      -9.746095      1.516713      7.186729
  C      -8.591820      2.005652      7.824415
  C      -7.659326      1.071378      8.301007
  C      -6.493159      1.496234      8.925992
  C      -6.267472      2.856992      9.093689
  F      -5.091824      3.247432      9.648775
  C      -7.182838      3.816702      8.642204
  C      -6.928636      5.283869      8.803334
  O      -6.442103      5.753873      9.819243
  C      -7.224791      6.160848      7.573516
  C      -6.442586      5.591167      6.417581
  C      -7.085842      5.009580      5.309174
  C      -6.338268      4.260890      4.408511
  N      -5.017911      4.111907      4.549719
  C      -4.371086      4.696708      5.608366
  C      -5.058060      5.478293      6.548379
  C      -8.343503      3.371412      7.991519
  C       1.588706     -2.946495      6.121034
  C       0.498329     -2.882272      5.072720
  O      -0.207977     -1.887520      4.896808
  N       0.368601     -4.034843      4.332301
  C      -0.503031     -4.249146      3.243248
  C      -0.056994     -5.044001      2.175240
  C      -0.877812     -5.283203      1.077016
  C      -2.135388     -4.696622      1.042274
  F      -2.931957     -4.929476     -0.033198
  C      -2.621807     -3.919826      2.097506
  C      -3.987354     -3.302039      2.086267
  O      -4.715433     -3.372973      3.063945
  C      -4.374594     -2.451568      0.866020
  C      -4.289532     -1.015921      1.330483
  C      -5.449042     -0.231100      1.458839
  C      -5.367602      1.006730      2.086480
  N      -4.213549      1.453458      2.592224
  C      -3.074047      0.696388      2.478235
  C      -3.065751     -0.520438      1.784139
  C      -1.796105     -3.716263      3.212764
  C      -7.306515     -6.821356     13.505819
  C      -7.201044     -7.148927     12.029758
  O      -7.159339     -8.298531     11.599122
  N      -7.157804     -6.029461     11.219736
  C      -7.066738     -5.951718      9.821856
  C      -7.049139     -7.084211      8.982923
  C      -6.962072     -6.916503      7.604793
  C      -6.892252     -5.642373      7.055969
  F      -6.813658     -5.553143      5.702411
  C      -6.905046     -4.488741      7.856110
  C      -6.829203     -3.071631      7.374911
  O      -6.859502     -2.150989      8.188407
  C      -6.708200     -2.800116      5.881372
  C      -6.588364     -1.342484      5.543251
  C      -7.685229     -0.592958      5.101430
  C      -7.472717      0.741049      4.763413
  N      -6.300423      1.366210      4.869156
  C      -5.236694      0.673731      5.339026
  C      -5.357217     -0.698556      5.663726
  C      -6.994315     -4.682164      9.244444
  H     -11.207103      0.405210      5.181154
  H     -12.302024      0.919396      6.482654
  H     -12.216509      1.867354      4.968256
  H      -9.909231      0.519446      7.299365
  H      -7.816077      0.001760      8.151144
  H      -5.752942      0.769426      9.261611
  H      -6.915035      7.183066      7.827229
  H      -8.300713      6.164084      7.347393
  H      -8.166625      5.074245      5.190703
  H      -6.805227      3.749460      3.568267
  H      -4.536514      5.874680      7.420515
  H      -9.067147      4.087466      7.613584
  H       2.570925     -3.111074      5.653366
  H       1.608849     -2.002896      6.674644
  H       1.410500     -3.774349      6.822641
  H       1.077624     -4.748596      4.480938
  H       0.945564     -5.475404      2.202875
  H      -0.550304     -5.911050      0.248443
  H      -3.697724     -2.640402      0.023656
  H      -5.401568     -2.701703      0.568712
  H      -6.410475     -0.596887      1.101618
  H      -6.239173      1.646200      2.216226
  H      -2.151225     -1.110279      1.721861
  H      -2.164328     -3.115316      4.041883
  H      -7.324909     -7.756521     14.073319
  H      -6.451118     -6.213243     13.835895
  H      -8.224301     -6.252136     13.715739
  H      -7.191678     -5.132652     11.697872
  H      -7.103760     -8.077262      9.420787
  H      -6.950243     -7.780211      6.939433
  H      -7.580415     -3.251611      5.382198
  H      -5.840081     -3.357652      5.495309
  H      -8.671483     -1.047328      4.991456
  H      -8.300982      1.350269      4.382878
  H      -4.489695     -1.285302      5.965616
  H      -7.005329     -3.784559      9.866964
  N      -2.644709      3.993026      2.897383
  N      -2.391288      4.949610      2.073191
  H      -2.131703      4.741628      1.106789
  H      -2.706030      5.898639      2.289562
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.536743091183
  N      -3.105278      4.250103      5.572072
  Mo     -3.236518      2.796955      4.105402
  N      -4.040982      1.367323      5.436381
  C      -3.017399      0.706241      6.239826
  C      -1.971851      1.724181      6.629309
  N      -1.410039      2.407501      5.412473
  C      -0.829462      3.730190      5.804766
  C      -1.954491      4.617912      6.343611
  C      -0.379598      1.505707      4.764456
  C      -0.725104      1.258961      3.296673
  N      -2.151382      1.286442      3.252623
  H      -1.683051      5.680279      6.209631
  H      -2.109289      4.463651      7.428343
  H      -0.392544      4.166194      4.897017
  H      -0.029106      3.582094      6.547616
  H      -0.307610      0.291682      2.972186
  H      -0.303543      2.053353      2.649500
  H      -0.400216      0.540988      5.286472
  H       0.615818      1.952295      4.890123
  H      -3.447558      0.289752      7.167393
  H      -2.559463     -0.136233      5.689207
  H      -2.444439      2.482815      7.260585
  H      -1.142772      1.265985      7.190379
  C     -11.597039      1.237299      5.725124
  C     -10.508437      2.127660      6.290309
  O     -10.362867      3.303195      5.954100
  N      -9.699371      1.494788      7.208033
  C      -8.546660      1.998876      7.836875
  C      -7.600539      1.077169      8.311045
  C      -6.437071      1.517848      8.930502
  C      -6.227505      2.881552      9.094142
  F      -5.054675      3.288958      9.643235
  C      -7.155767      3.828836      8.643274
  C      -6.917661      5.299470      8.798266
  O      -6.437662      5.778978      9.812787
  C      -7.223448      6.167314      7.564304
  C      -6.442648      5.596166      6.408129
  C      -7.086952      5.013056      5.301424
  C      -6.339817      4.263367      4.400341
  N      -5.019720      4.113996      4.541130
  C      -4.372167      4.700020      5.598829
  C      -5.057810      5.483486      6.537351
  C      -8.313832      3.368022      7.999058
  C       1.428115     -2.973213      6.250061
  C       0.371376     -2.895339      5.168568
  O      -0.328546     -1.897856      4.982247
  N       0.265312     -4.038533      4.410475
  C      -0.573355     -4.243303      3.294315
  C      -0.096117     -5.031674      2.235024
  C      -0.884076     -5.263635      1.111591
  C      -2.140510     -4.677070      1.043136
  F      -2.905326     -4.903851     -0.056308
  C      -2.657144     -3.906090      2.087990
  C      -4.020909     -3.286815      2.043650
  O      -4.776170     -3.364252      2.999689
  C      -4.373509     -2.427722      0.818801
  C      -4.286990     -0.996961      1.295996
  C      -5.445848     -0.211356      1.427941
  C      -5.364923      1.020589      2.067090
  N      -4.212398      1.460172      2.581811
  C      -3.074523      0.701176      2.466599
  C      -3.063900     -0.508432      1.760323
  C      -1.864112     -3.708832      3.228153
  C      -7.266808     -6.835282     13.486070
  C      -7.165336     -7.161108     12.009321
  O      -7.125285     -8.310230     11.577318
  N      -7.123690     -6.040665     11.200700
  C      -7.036829     -5.961272      9.802758
  C      -7.021875     -7.092692      8.962294
  C      -6.938420     -6.922933      7.584241
  C      -6.869692     -5.648233      7.036784
  F      -6.793858     -5.557487      5.683010
  C      -6.879955     -4.495767      7.838338
  C      -6.804309     -3.077689      7.359286
  O      -6.830224     -2.158731      8.174701
  C      -6.693139     -2.804251      5.865282
  C      -6.578394     -1.345654      5.528871
  C      -7.677462     -0.600648      5.085905
  C      -7.470705      0.735213      4.751109
  N      -6.301000      1.365010      4.858723
  C      -5.235410      0.675586      5.328444
  C      -5.350268     -0.697149      5.651919
  C      -6.965631     -4.690954      9.226683
  H     -11.164283      0.363251      5.214933
  H     -12.252807      0.865544      6.526004
  H     -12.192097      1.813195      5.010047
  H      -9.848542      0.495455      7.321551
  H      -7.746004      0.005394      8.163727
  H      -5.687162      0.800919      9.265766
  H      -6.919068      7.192801      7.811601
  H      -8.300300      6.162915      7.342779
  H      -8.167904      5.077086      5.184661
  H      -6.807145      3.750794      3.561008
  H      -4.535256      5.881865      7.408000
  H      -9.047434      4.074530      7.622359
  H       2.424784     -3.132482      5.812132
  H       1.430536     -2.036831      6.816120
  H       1.226850     -3.809899      6.934607
  H       0.968970     -4.754257      4.574692
  H       0.904823     -5.464184      2.288917
  H      -0.531909     -5.886407      0.289352
  H      -3.677289     -2.615954     -0.007757
  H      -5.395090     -2.667982      0.496065
  H      -6.406439     -0.572686      1.064118
  H      -6.236048      1.660422      2.198665
  H      -2.150534     -1.099567      1.695723
  H      -2.257611     -3.111245      4.047771
  H      -7.283924     -7.771101     14.052504
  H      -6.410462     -6.227774     13.814694
  H      -8.183915     -6.266147     13.698993
  H      -7.155980     -5.144443     11.680026
  H      -7.075424     -8.086296      9.398955
  H      -6.928286     -7.785720      6.917669
  H      -7.567442     -3.256441      5.370418
  H      -5.826831     -3.360377      5.473486
  H      -8.661377     -1.059336      4.973466
  H      -8.301213      1.341630      4.370974
  H      -4.481344     -1.279431      5.957396
  H      -6.974150     -3.794222      9.850402
  N      -2.643089      3.990054      2.883497
  N      -2.384030      4.942386      2.055419
  H      -2.130415      4.728425      1.088714
  H      -2.701344      5.891766      2.266326
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.537330832450
  N      -3.105645      4.254788      5.565101
  Mo     -3.235288      2.799567      4.099506
  N      -4.039411      1.372101      5.431780
  C      -3.012878      0.712501      6.233547
  C      -1.969567      1.732194      6.623767
  N      -1.408774      2.415757      5.405989
  C      -0.828844      3.739066      5.797927
  C      -1.955212      4.625720      6.335593
  C      -0.376581      1.514580      4.758818
  C      -0.725686      1.263590      3.292550
  N      -2.152739      1.281476      3.256414
  H      -1.685926      5.688464      6.200304
  H      -2.109819      4.472585      7.420547
  H      -0.392376      4.175198      4.889994
  H      -0.028565      3.591150      6.540724
  H      -0.303186      0.299012      2.966506
  H      -0.312080      2.060541      2.643437
  H      -0.392360      0.551669      5.284334
  H       0.617190      1.965985      4.880286
  H      -3.439773      0.293056      7.161318
  H      -2.553363     -0.126651      5.680324
  H      -2.443028      2.490101      7.255222
  H      -1.139709      1.275031      7.184432
  C     -11.549559      1.183825      5.755454
  C     -10.467400      2.088036      6.311166
  O     -10.342304      3.266348      5.976662
  N      -9.641168      1.464757      7.219967
  C      -8.492019      1.985054      7.842134
  C      -7.529253      1.077492      8.309464
  C      -6.370505      1.535412      8.925914
  C      -6.182024      2.901655      9.091745
  F      -5.014046      3.326904      9.637720
  C      -7.125690      3.835322      8.644718
  C      -6.906538      5.309427      8.796543
  O      -6.432984      5.797782      9.809821
  C      -7.222806      6.168960      7.559508
  C      -6.443226      5.597943      6.402509
  C      -7.088031      5.012979      5.297059
  C      -6.340917      4.262905      4.395898
  N      -5.020613      4.114674      4.535981
  C      -4.372880      4.703109      5.592446
  C      -5.058097      5.487076      6.530198
  C      -8.279350      3.357684      8.005014
  C       1.265927     -2.971299      6.355813
  C       0.242991     -2.889774      5.242349
  O      -0.448864     -1.890619      5.035268
  N       0.156625     -4.032130      4.480938
  C      -0.653171     -4.236485      3.343952
  C      -0.150586     -5.028191      2.298938
  C      -0.908563     -5.257439      1.154711
  C      -2.160732     -4.665832      1.051583
  F      -2.895677     -4.889526     -0.068525
  C      -2.702482     -3.892948      2.081941
  C      -4.062177     -3.268812      2.003372
  O      -4.844058     -3.347864      2.937728
  C      -4.377897     -2.400631      0.775145
  C      -4.286436     -0.974779      1.265526
  C      -5.443612     -0.186477      1.401245
  C      -5.361803      1.038735      2.053471
  N      -4.209952      1.468834      2.577323
  C      -3.074609      0.707399      2.459752
  C      -3.063761     -0.495128      1.741125
  C      -1.939165     -3.697203      3.242709
  C      -7.241591     -6.841802     13.469339
  C      -7.138035     -7.168459     11.992829
  O      -7.094443     -8.317702     11.561700
  N      -7.098739     -6.048329     11.183664
  C      -7.010940     -5.969632      9.785814
  C      -6.991852     -7.101537      8.945943
  C      -6.907245     -6.932063      7.567970
  C      -6.841317     -5.657542      7.019881
  F      -6.763410     -5.567398      5.666067
  C      -6.855934     -4.504763      7.820639
  C      -6.783084     -3.086272      7.341291
  O      -6.808231     -2.167723      8.156990
  C      -6.672365     -2.813094      5.846959
  C      -6.561640     -1.353862      5.511299
  C      -7.662234     -0.615265      5.060655
  C      -7.461472      0.721808      4.727812
  N      -6.295420      1.358074      4.841996
  C      -5.229589      0.674015      5.317974
  C      -5.338109     -0.699460      5.641844
  C      -6.942734     -4.699423      9.209012
  H     -11.111017      0.317800      5.236688
  H     -12.190594      0.799727      6.562396
  H     -12.160780      1.753965      5.049401
  H      -9.774334      0.462960      7.331472
  H      -7.658429      0.003868      8.159615
  H      -5.608810      0.829106      9.257553
  H      -6.924190      7.197530      7.801386
  H      -8.300616      6.156747      7.342798
  H      -8.169207      5.075772      5.182091
  H      -6.807763      3.748463      3.557467
  H      -4.534590      5.887226      7.399499
  H      -9.024608      4.053830      7.631737
  H       2.275315     -3.132730      5.949014
  H       1.252905     -2.035821      6.923188
  H       1.040372     -3.808742      7.031750
  H       0.853426     -4.749686      4.665318
  H       0.847070     -5.464111      2.379164
  H      -0.535970     -5.881400      0.342453
  H      -3.665067     -2.590608     -0.036760
  H      -5.394809     -2.627614      0.429177
  H      -6.403732     -0.541112      1.029789
  H      -6.232233      1.679212      2.187034
  H      -2.152059     -1.088399      1.674193
  H      -2.353036     -3.095381      4.048944
  H      -7.256246     -7.777240     14.036478
  H      -6.387498     -6.231355     13.798345
  H      -8.160683     -6.275388     13.680977
  H      -7.133883     -5.151930     11.662433
  H      -7.043083     -8.095026      9.383092
  H      -6.893732     -7.795140      6.901817
  H      -7.544867     -3.267421      5.351045
  H      -5.804786     -3.367481      5.455521
  H      -8.642780     -1.079097      4.941491
  H      -8.293099      1.323645      4.343174
  H      -4.467425     -1.274731      5.955435
  H      -6.954206     -3.802391      9.832212
  N      -2.639836      3.987818      2.874634
  N      -2.373113      4.934875      2.042227
  H      -2.125365      4.713336      1.075694
  H      -2.692776      5.884845      2.246664
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.537880414193
  N      -3.102167      4.256431      5.552445
  Mo     -3.234877      2.800476      4.088207
  N      -4.039470      1.375653      5.423043
  C      -3.010060      0.715727      6.221662
  C      -1.965504      1.735357      6.609872
  N      -1.405594      2.419018      5.391763
  C      -0.824942      3.742213      5.782706
  C      -1.950944      4.628953      6.320937
  C      -0.374243      1.518395      4.743055
  C      -0.730328      1.263495      3.279107
  N      -2.158066      1.272412      3.252143
  H      -1.682578      5.691711      6.183871
  H      -2.104194      4.477133      7.406235
  H      -0.389455      4.178286      4.874285
  H      -0.024015      3.594028      6.524699
  H      -0.304215      0.301318      2.950519
  H      -0.325079      2.062524      2.627264
  H      -0.386560      0.557320      5.271771
  H       0.618804      1.972867      4.858235
  H      -3.433860      0.295869      7.150726
  H      -2.550812     -0.122461      5.666467
  H      -2.437414      2.493417      7.242386
  H      -1.135211      1.277325      7.169136
  C     -11.519278      1.149547      5.803721
  C     -10.440260      2.065267      6.346425
  O     -10.331095      3.244314      6.009221
  N      -9.598596      1.451807      7.247647
  C      -8.449582      1.984811      7.858715
  C      -7.473890      1.088055      8.320248
  C      -6.316114      1.559772      8.928679
  C      -6.141379      2.928029      9.091440
  F      -4.974663      3.366803      9.629520
  C      -7.096923      3.850958      8.647974
  C      -6.889499      5.327614      8.793032
  O      -6.419880      5.824428      9.803807
  C      -7.213235      6.178473      7.552014
  C      -6.436903      5.603973      6.394501
  C      -7.084062      5.017965      5.291051
  C      -6.339604      4.265955      4.389789
  N      -5.019359      4.116038      4.527470
  C      -4.369054      4.705339      5.581982
  C      -5.051477      5.491857      6.519870
  C      -8.249791      3.360324      8.017012
  C       1.104260     -2.951255      6.470004
  C       0.118496     -2.873530      5.323226
  O      -0.564339     -1.874162      5.088413
  N       0.056123     -4.018679      4.563678
  C      -0.719750     -4.226762      3.404045
  C      -0.186000     -5.019437      2.375199
  C      -0.909255     -5.249041      1.208744
  C      -2.157926     -4.657331      1.067735
  F      -2.858124     -4.880208     -0.074474
  C      -2.730523     -3.885446      2.081754
  C      -4.088010     -3.262752      1.965701
  O      -4.895187     -3.346202      2.877589
  C      -4.370942     -2.390600      0.732139
  C      -4.281718     -0.967369      1.231231
  C      -5.440053     -0.180788      1.368092
  C      -5.361747      1.039913      2.029263
  N      -4.212339      1.465832      2.561762
  C      -3.076743      0.706218      2.444598
  C      -3.061976     -0.490748      1.716792
  C      -2.002455     -3.688960      3.264462
  C      -7.206608     -6.874106     13.441366
  C      -7.105701     -7.194640     11.963316
  O      -7.061164     -8.341924     11.527330
  N      -7.070003     -6.071205     11.158565
  C      -6.985496     -5.986874      9.760795
  C      -6.966864     -7.115446      8.916357
  C      -6.885830     -6.940371      7.538864
  C      -6.822905     -5.663518      6.995804
  F      -6.748410     -5.567720      5.642275
  C      -6.837036     -4.513977      7.801191
  C      -6.766811     -3.093358      7.327203
  O      -6.790391     -2.178223      8.146738
  C      -6.664996     -2.814541      5.833191
  C      -6.557484     -1.354642      5.500888
  C      -7.659661     -0.618972      5.050033
  C      -7.461726      0.719312      4.718651
  N      -6.296204      1.358334      4.833454
  C      -5.229214      0.676012      5.309673
  C      -5.335974     -0.697942      5.633248
  C      -6.920354     -4.714353      9.188933
  H     -11.077801      0.287932      5.280013
  H     -12.146868      0.759041      6.618164
  H     -12.144471      1.713148      5.104656
  H      -9.720010      0.448764      7.361324
  H      -7.592334      0.012679      8.172693
  H      -5.544829      0.862714      9.257440
  H      -6.917186      7.209494      7.786712
  H      -8.292092      6.161666      7.340233
  H      -8.165401      5.081781      5.177898
  H      -6.808624      3.750822      3.553066
  H      -4.525482      5.893071      7.387158
  H      -9.004108      4.048351      7.646758
  H       2.126294     -3.115668      6.097427
  H       1.073582     -2.013437      7.032788
  H       0.854925     -3.785785      7.141269
  H       0.746212     -4.736096      4.772085
  H       0.809188     -5.454626      2.485087
  H      -0.512123     -5.872726      0.407957
  H      -3.640872     -2.582274     -0.063846
  H      -5.381248     -2.610798      0.363418
  H      -6.398383     -0.533127      0.989942
  H      -6.232921      1.678878      2.162775
  H      -2.149732     -1.083253      1.650178
  H      -2.441678     -3.087557      4.057528
  H      -7.218087     -7.811835     14.004811
  H      -6.353070     -6.263172     13.770962
  H      -8.126461     -6.310467     13.657219
  H      -7.105604     -5.176802     11.641015
  H      -7.016027     -8.110740      9.349655
  H      -6.873047     -7.800739      6.869186
  H      -7.539220     -3.268596      5.340161
  H      -5.798657     -3.366364      5.435120
  H      -8.638860     -1.085516      4.928632
  H      -8.294417      1.319414      4.333950
  H      -4.464707     -1.270689      5.948393
  H      -6.931718     -3.819806      9.815756
  N      -2.637330      3.983566      2.859494
  N      -2.365206      4.925974      2.022684
  H      -2.125899      4.698410      1.055341
  H      -2.684811      5.877183      2.221405
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.538381136540
  N      -3.096550      4.258688      5.541293
  Mo     -3.229674      2.798002      4.081690
  N      -4.031210      1.375286      5.421196
  C      -2.997747      0.718880      6.217773
  C      -1.955017      1.741967      6.602161
  N      -1.397289      2.424078      5.381981
  C      -0.818414      3.749079      5.769443
  C      -1.945160      4.635060      6.307616
  C      -0.365964      1.523638      4.732872
  C      -0.728750      1.260039      3.272086
  N      -2.156881      1.261378      3.254982
  H      -1.678969      5.697984      6.167463
  H      -2.096333      4.485673      7.393503
  H      -0.384902      4.184256      4.859667
  H      -0.016190      3.603096      6.510534
  H      -0.300443      0.298288      2.944603
  H      -0.330465      2.058318      2.614882
  H      -0.374891      0.565693      5.267194
  H       0.626205      1.981588      4.840782
  H      -3.418133      0.298651      7.148230
  H      -2.535423     -0.117665      5.662618
  H      -2.428067      2.500753      7.233164
  H      -1.122985      1.287339      7.161623
  C     -11.469016      1.094436      5.830468
  C     -10.400260      2.025640      6.367268
  O     -10.311010      3.206529      6.030624
  N      -9.542857      1.423409      7.261172
  C      -8.397898      1.971929      7.865372
  C      -7.407464      1.088283      8.320708
  C      -6.254158      1.575862      8.925344
  C      -6.098147      2.946333      9.089352
  F      -4.935682      3.400303      9.624571
  C      -7.067518      3.856259      8.648864
  C      -6.876520      5.335787      8.788797
  O      -6.414063      5.842134      9.798044
  C      -7.208109      6.177259      7.543481
  C      -6.432261      5.601497      6.386177
  C      -7.080103      5.011482      5.284987
  C      -6.336358      4.258340      4.384648
  N      -5.015397      4.111020      4.520654
  C      -4.364357      4.704549      5.572005
  C      -5.046436      5.492552      6.509582
  C      -8.216149      3.350256      8.022731
  C       0.969654     -2.904288      6.542475
  C       0.011390     -2.833144      5.372307
  O      -0.658837     -1.831797      5.110894
  N      -0.040686     -3.985737      4.623215
  C      -0.793548     -4.200094      3.449141
  C      -0.238224     -4.996836      2.434892
  C      -0.936254     -5.230694      1.254081
  C      -2.181429     -4.639215      1.084564
  F      -2.855990     -4.864279     -0.072516
  C      -2.776555     -3.865590      2.084109
  C      -4.133474     -3.247241      1.935149
  O      -4.963200     -3.335246      2.826620
  C      -4.385896     -2.368488      0.699708
  C      -4.288085     -0.949243      1.209090
  C      -5.443081     -0.158947      1.352996
  C      -5.359618      1.055466      2.024715
  N      -4.208156      1.470055      2.562118
  C      -3.076357      0.706619      2.439779
  C      -3.066795     -0.483295      1.700215
  C      -2.074104     -3.664390      3.281435
  C      -7.218804     -6.893382     13.426420
  C      -7.106820     -7.212535     11.948833
  O      -7.055529     -8.359303     11.512204
  N      -7.069114     -6.088303     11.145038
  C      -6.975237     -6.002698      9.747832
  C      -6.948025     -7.130636      8.902727
  C      -6.858223     -6.954517      7.525861
  C      -6.795078     -5.677001      6.984162
  F      -6.711911     -5.579905      5.631384
  C      -6.817512     -4.527958      7.790340
  C      -6.747855     -3.106918      7.317591
  O      -6.778356     -2.192373      8.137686
  C      -6.642018     -2.826072      5.824273
  C      -6.536872     -1.365765      5.493167
  C      -7.640235     -0.635730      5.035308
  C      -7.447126      0.703639      4.705696
  N      -6.284723      1.347756      4.824921
  C      -5.216477      0.670316      5.305614
  C      -5.318856     -0.704247      5.631133
  C      -6.909491     -4.729622      9.177359
  H     -11.017709      0.240976      5.301662
  H     -12.084620      0.692337      6.648465
  H     -12.107877      1.649981      5.137318
  H      -9.649015      0.418592      7.374570
  H      -7.511170      0.011431      8.171629
  H      -5.471498      0.889963      9.250994
  H      -6.918086      7.211520      7.771488
  H      -8.287610      6.152571      7.335021
  H      -8.161744      5.073580      5.173250
  H      -6.805932      3.740102      3.550150
  H      -4.519163      5.896856      7.374651
  H      -8.980799      4.028252      7.654863
  H       1.999032     -3.079327      6.195747
  H       0.931904     -1.960084      7.094052
  H       0.699332     -3.729847      7.216843
  H       0.640935     -4.704822      4.852414
  H       0.754695     -5.430994      2.567698
  H      -0.522107     -5.856839      0.463855
  H      -3.645233     -2.565926     -0.084872
  H      -5.392775     -2.575222      0.314475
  H      -6.402885     -0.503272      0.971110
  H      -6.228076      1.697320      2.162718
  H      -2.156973     -1.079111      1.628298
  H      -2.531075     -3.061830      4.063609
  H      -7.230328     -7.831579     13.989129
  H      -6.369953     -6.279225     13.762180
  H      -8.142351     -6.333555     13.636568
  H      -7.110605     -5.194374     11.627893
  H      -6.997775     -8.126351      9.335071
  H      -6.838987     -7.814406      6.855681
  H      -7.512820     -3.282732      5.327730
  H      -5.772892     -3.375117      5.428071
  H      -8.616648     -1.106446      4.908535
  H      -8.280979      1.299831      4.317442
  H      -4.445929     -1.272229      5.951946
  H      -6.927514     -3.835525      9.804780
  N      -2.632388      3.975135      2.848738
  N      -2.354778      4.911416      2.005766
  H      -2.121882      4.675213      1.038879
  H      -2.676747      5.863599      2.195826
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.538798001621
  N      -3.093578      4.264297      5.529346
  Mo     -3.228135      2.803966      4.070680
  N      -4.028899      1.379292      5.411038
  C      -2.991714      0.723531      6.204107
  C      -1.949346      1.747635      6.586963
  N      -1.392636      2.431736      5.367578
  C      -0.815283      3.756794      5.756339
  C      -1.942626      4.641244      6.295987
  C      -0.361646      1.533636      4.715165
  C      -0.731253      1.267771      3.256633
  N      -2.159610      1.260230      3.248770
  H      -1.677639      5.704517      6.156255
  H      -2.093136      4.490978      7.381788
  H      -0.382612      4.193699      4.847015
  H      -0.012640      3.610618      6.496989
  H      -0.300133      0.308424      2.925404
  H      -0.341098      2.068663      2.597693
  H      -0.368170      0.576524      5.250751
  H       0.629896      1.994026      4.817622
  H      -3.409371      0.303438      7.135970
  H      -2.527252     -0.111976      5.648732
  H      -2.422219      2.505740      7.219006
  H      -1.116490      1.293169      7.145408
  C     -11.432860      1.050344      5.871951
  C     -10.371292      1.995475      6.398623
  O     -10.304224      3.178899      6.065694
  N      -9.496003      1.403896      7.282100
  C      -8.353259      1.967062      7.876314
  C      -7.347563      1.095752      8.322011
  C      -6.196646      1.598308      8.918940
  C      -6.057331      2.970508      9.083530
  F      -4.896581      3.438469      9.610883
  C      -7.040903      3.867985      8.649718
  C      -6.864776      5.349891      8.784583
  O      -6.407876      5.864754      9.791946
  C      -7.203277      6.182697      7.535321
  C      -6.429008      5.605162      6.377751
  C      -7.077737      5.014183      5.277328
  C      -6.335176      4.260801      4.376586
  N      -5.013703      4.113795      4.511285
  C      -4.362079      4.707973      5.561477
  C      -5.043220      5.496451      6.499814
  C      -8.187913      3.347667      8.032552
  C       0.786128     -2.925233      6.666817
  C      -0.125708     -2.846755      5.460724
  O      -0.785326     -1.843205      5.179649
  N      -0.153966     -3.996217      4.705645
  C      -0.865666     -4.199122      3.503972
  C      -0.278781     -4.988104      2.501471
  C      -0.939212     -5.211766      1.296966
  C      -2.177655     -4.616753      1.093129
  F      -2.816026     -4.832379     -0.086115
  C      -2.802347     -3.849149      2.079373
  C      -4.155688     -3.231982      1.894771
  O      -5.008994     -3.327650      2.762423
  C      -4.377984     -2.349272      0.656533
  C      -4.283016     -0.932944      1.174916
  C      -5.439018     -0.144548      1.320576
  C      -5.358458      1.064721      2.001989
  N      -4.208786      1.475209      2.547235
  C      -3.076430      0.713436      2.424121
  C      -3.064401     -0.470635      1.675232
  C      -2.138301     -3.658899      3.299560
  C      -7.180684     -6.916079     13.405710
  C      -7.065976     -7.230807     11.927436
  O      -7.004212     -8.375994     11.488007
  N      -7.038572     -6.104365     11.126152
  C      -6.945541     -6.014705      9.729091
  C      -6.909554     -7.140426      8.881413
  C      -6.821339     -6.960676      7.504871
  C      -6.768430     -5.681401      6.966066
  F      -6.686024     -5.580461      5.613658
  C      -6.800054     -4.534304      7.774979
  C      -6.741604     -3.111984      7.305293
  O      -6.773400     -2.199732      8.127915
  C      -6.634897     -2.826303      5.813281
  C      -6.530104     -1.365300      5.484483
  C      -7.634354     -0.637791      5.024643
  C      -7.442987      0.701951      4.694804
  N      -6.281671      1.348038      4.814026
  C      -5.212134      0.672885      5.295943
  C      -5.313633     -0.701774      5.623640
  C      -6.889976     -4.739875      9.161546
  H     -10.974814      0.205605      5.335044
  H     -12.032513      0.636428      6.695892
  H     -12.088271      1.598639      5.188590
  H      -9.586828      0.397496      7.394846
  H      -7.438293      0.017716      8.171757
  H      -5.402179      0.923786      9.239167
  H      -6.917744      7.219656      7.756706
  H      -8.283431      6.151759      7.330710
  H      -8.159420      5.076684      5.166241
  H      -6.805625      3.742094      3.542960
  H      -4.514504      5.901376      7.363675
  H      -8.963670      4.016036      7.670256
  H       1.827823     -3.101076      6.359488
  H       0.728894     -1.983244      7.220493
  H       0.488659     -3.752953      7.326974
  H       0.514895     -4.720335      4.955468
  H       0.708337     -5.425515      2.663757
  H      -0.501755     -5.833163      0.515619
  H      -3.622479     -2.548104     -0.113135
  H      -5.377761     -2.550313      0.250703
  H      -6.397256     -0.485773      0.932051
  H      -6.227653      1.705359      2.141064
  H      -2.154023     -1.065483      1.602276
  H      -2.618852     -3.062774      4.072578
  H      -7.182619     -7.855580     13.966336
  H      -6.337999     -6.294098     13.742550
  H      -8.109756     -6.366070     13.617373
  H      -7.087793     -5.211947     11.611056
  H      -6.951426     -8.137459      9.311552
  H      -6.795531     -7.818901      6.832821
  H      -7.504703     -3.282911      5.315039
  H      -5.765450     -3.373747      5.415663
  H      -8.609668     -1.110258      4.896207
  H      -8.277698      1.296576      4.305941
  H      -4.439797     -1.267657      5.945951
  H      -6.915064     -3.847391      9.791027
  N      -2.630207      3.977933      2.835355
  N      -2.349127      4.910312      1.988494
  H      -2.127768      4.668365      1.020248
  H      -2.670687      5.863413      2.174611
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.539132504490
  N      -3.091120      4.269408      5.521354
  Mo     -3.225279      2.803504      4.068405
  N      -4.022881      1.380623      5.411763
  C      -2.982673      0.728276      6.204595
  C      -1.943171      1.756537      6.584866
  N      -1.387750      2.438786      5.363906
  C      -0.812005      3.765284      5.749918
  C      -1.940935      4.649450      6.287557
  C      -0.356630      1.540382      4.712391
  C      -0.730474      1.268265      3.256175
  N      -2.159293      1.251974      3.256044
  H      -1.677335      5.712683      6.145053
  H      -2.091442      4.501785      7.373665
  H      -0.379969      4.201138      4.839781
  H      -0.009336      3.621297      6.490873
  H      -0.295060      0.311051      2.924331
  H      -0.348152      2.070536      2.594415
  H      -0.361131      0.586307      5.252964
  H       0.634296      2.003012      4.809868
  H      -3.397875      0.309912      7.138282
  H      -2.515149     -0.107162      5.652295
  H      -2.417878      2.515365      7.214598
  H      -1.109405      1.305503      7.144898
  C     -11.382381      0.991557      5.901928
  C     -10.333064      1.953632      6.422410
  O     -10.287264      3.137783      6.088988
  N      -9.441495      1.376072      7.298757
  C      -8.304313      1.957552      7.885913
  C      -7.283072      1.101907      8.326591
  C      -6.138144      1.623159      8.919246
  C      -6.020052      2.997587      9.083025
  F      -4.865258      3.484237      9.606557
  C      -7.018208      3.879524      8.651253
  C      -6.860425      5.364531      8.779588
  O      -6.412941      5.889970      9.785424
  C      -7.205411      6.185231      7.524076
  C      -6.429037      5.603785      6.369755
  C      -7.076923      5.009043      5.271012
  C      -6.333938      4.254312      4.372135
  N      -5.012283      4.110095      4.506165
  C      -4.361302      4.708430      5.554294
  C      -5.042840      5.497162      6.492201
  C      -8.159603      3.340991      8.039691
  C       0.661979     -2.907820      6.722594
  C      -0.226466     -2.833381      5.499133
  O      -0.872664     -1.826961      5.197277
  N      -0.243524     -3.985779      4.748599
  C      -0.931168     -4.188663      3.532614
  C      -0.322596     -4.973882      2.540335
  C      -0.957449     -5.194194      1.321505
  C      -2.191847     -4.599213      1.094324
  F      -2.804420     -4.809291     -0.099532
  C      -2.838256     -3.836628      2.070466
  C      -4.188631     -3.221392      1.858153
  O      -5.061938     -3.325975      2.704664
  C      -4.382320     -2.328309      0.622577
  C      -4.281275     -0.917006      1.153739
  C      -5.435408     -0.126223      1.303248
  C      -5.353695      1.076485      1.995204
  N      -4.204539      1.478436      2.547772
  C      -3.074496      0.714452      2.422155
  C      -3.062868     -0.463179      1.662785
  C      -2.200376     -3.650514      3.304876
  C      -7.197212     -6.923706     13.395093
  C      -7.067208     -7.238874     11.918233
  O      -6.992783     -8.383839     11.480510
  N      -7.041764     -6.113100     11.116079
  C      -6.937219     -6.024031      9.719833
  C      -6.888118     -7.150012      8.873228
  C      -6.788984     -6.970535      7.497405
  C      -6.737801     -5.691358      6.958265
  F      -6.644538     -5.590681      5.606535
  C      -6.781969     -4.544089      7.766164
  C      -6.725220     -3.121516      7.296600
  O      -6.777093     -2.209089      8.118368
  C      -6.611289     -2.835288      5.805542
  C      -6.510985     -1.373916      5.478822
  C      -7.616695     -0.652696      5.013571
  C      -7.432070      0.689237      4.687955
  N      -6.274149      1.340936      4.811452
  C      -5.203169      0.669656      5.295968
  C      -5.299060     -0.704989      5.624129
  C      -6.883374     -4.749331      9.151940
  H     -10.913905      0.155162      5.361058
  H     -11.969585      0.567045      6.729405
  H     -12.051174      1.529968      5.223732
  H      -9.515226      0.368397      7.412449
  H      -7.357619      0.022463      8.176191
  H      -5.330865      0.963120      9.237827
  H      -6.927630      7.226232      7.736347
  H      -8.285729      6.144860      7.321488
  H      -8.158629      5.070653      5.159743
  H      -6.803841      3.732527      3.540138
  H      -4.513472      5.904920      7.354250
  H      -8.946353      3.997361      7.678826
  H       1.708399     -3.091275      6.436427
  H       0.599029     -1.961534      7.268254
  H       0.347891     -3.729271      7.382826
  H       0.417363     -4.711851      5.013507
  H       0.661951     -5.409492      2.721912
  H      -0.502908     -5.811726      0.546919
  H      -3.617125     -2.529637     -0.136676
  H      -5.378043     -2.516079      0.200941
  H      -6.393404     -0.460415      0.908170
  H      -6.222036      1.717569      2.136691
  H      -2.153698     -1.059598      1.588060
  H      -2.697588     -3.058196      4.069799
  H      -7.195101     -7.862582     13.956752
  H      -6.363333     -6.293449     13.738346
  H      -8.133207     -6.382309     13.598277
  H      -7.101322     -5.220617     11.599697
  H      -6.928748     -8.146987      9.303578
  H      -6.753331     -7.828999      6.826133
  H      -7.476240     -3.295635      5.302043
  H      -5.737889     -3.379226      5.412221
  H      -8.588621     -1.129929      4.879221
  H      -8.268796      1.280142      4.298244
  H      -4.423056     -1.265171      5.950289
  H      -6.918327     -3.856597      9.780557
  N      -2.627728      3.970310      2.827048
  N      -2.344125      4.897373      1.974347
  H      -2.132430      4.649231      1.005407
  H      -2.667843      5.851172      2.153359
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.539421403595
  N      -3.094123      4.271828      5.519599
  Mo     -3.224653      2.802214      4.070390
  N      -4.022781      1.380161      5.415574
  C      -2.981388      0.730034      6.208563
  C      -1.943772      1.760319      6.588162
  N      -1.387749      2.442151      5.366811
  C      -0.815028      3.770092      5.752356
  C      -1.945721      4.653082      6.288023
  C      -0.354308      1.546074      4.715291
  C      -0.731653      1.268058      3.260817
  N      -2.160660      1.242672      3.267451
  H      -1.682893      5.716532      6.145756
  H      -2.097867      4.505339      7.373871
  H      -0.382263      4.205721      4.842440
  H      -0.013030      3.628585      6.494627
  H      -0.292163      0.312310      2.929916
  H      -0.356276      2.070273      2.594931
  H      -0.355303      0.593723      5.259382
  H       0.635159      2.012307      4.808896
  H      -3.397205      0.313045      7.142743
  H      -2.511686     -0.105880      5.658791
  H      -2.419796      2.520207      7.215640
  H      -1.109915      1.311682      7.150029
  C     -11.332628      0.944049      5.923668
  C     -10.296674      1.921730      6.441820
  O     -10.274687      3.108523      6.114818
  N      -9.388630      1.355968      7.308916
  C      -8.258649      1.954737      7.892363
  C      -7.223757      1.113624      8.330217
  C      -6.085449      1.651743      8.920210
  C      -5.986520      3.027920      9.083728
  F      -4.837255      3.530852      9.604573
  C      -6.997976      3.894948      8.653666
  C      -6.859797      5.382635      8.775115
  O      -6.423427      5.919581      9.779672
  C      -7.211538      6.190301      7.513026
  C      -6.434771      5.603883      6.361714
  C      -7.081001      5.004708      5.264322
  C      -6.336452      4.248294      4.368100
  N      -5.014479      4.105997      4.503788
  C      -4.365690      4.707871      5.550689
  C      -5.048758      5.498720      6.485582
  C      -8.133375      3.339947      8.045406
  C       0.559141     -2.916585      6.761425
  C      -0.304891     -2.835678      5.521295
  O      -0.942336     -1.826030      5.211069
  N      -0.314536     -3.986814      4.768992
  C      -0.979553     -4.182398      3.538565
  C      -0.349831     -4.955512      2.550318
  C      -0.961981     -5.167272      1.318181
  C      -2.194431     -4.575469      1.074652
  F      -2.784872     -4.777861     -0.131722
  C      -2.862179     -3.824762      2.045932
  C      -4.211111     -3.212762      1.812747
  O      -5.102404     -3.331887      2.638190
  C      -4.379423     -2.305070      0.584091
  C      -4.277708     -0.901107      1.133183
  C      -5.431257     -0.110560      1.286397
  C      -5.350165      1.084780      1.990425
  N      -4.202526      1.479117      2.551920
  C      -3.073350      0.714199      2.424409
  C      -3.060881     -0.455792      1.653437
  C      -2.247481     -3.648099      3.293321
  C      -7.218141     -6.923973     13.397606
  C      -7.067062     -7.240188     11.923072
  O      -6.970533     -8.384898     11.488728
  N      -7.049491     -6.115917     11.118543
  C      -6.930839     -6.028328      9.723338
  C      -6.858768     -7.155326      8.879777
  C      -6.747361     -6.977656      7.504617
  C      -6.706408     -5.699060      6.963156
  F      -6.600683     -5.599930      5.612308
  C      -6.773245     -4.550684      7.768138
  C      -6.728743     -3.128999      7.295853
  O      -6.797788     -2.215299      8.115265
  C      -6.597898     -2.843896      5.806440
  C      -6.501305     -1.382608      5.477085
  C      -7.606681     -0.666228      5.003394
  C      -7.424237      0.675377      4.674068
  N      -6.269900      1.331249      4.801585
  C      -5.198797      0.665365      5.294793
  C      -5.292566     -0.708174      5.627786
  C      -6.886668     -4.754235      9.153258
  H     -10.853061      0.119764      5.374001
  H     -11.905292      0.503886      6.753155
  H     -12.016714      1.474212      5.254312
  H      -9.441978      0.346310      7.416997
  H      -7.284498      0.033216      8.179797
  H      -5.267376      1.004421      9.237327
  H      -6.940589      7.235252      7.714649
  H      -8.292253      6.141273      7.314032
  H      -8.162620      5.065371      5.151309
  H      -6.805460      3.723708      3.537397
  H      -4.520206      5.910067      7.346444
  H      -8.930268      3.984588      7.685594
  H       1.610048     -3.103580      6.494713
  H       0.489505     -1.971057      7.307654
  H       0.230188     -3.737780      7.414733
  H       0.337835     -4.716759      5.044240
  H       0.633245     -5.388194      2.746329
  H      -0.491372     -5.775907      0.546155
  H      -3.602516     -2.503372     -0.163884
  H      -5.369105     -2.481879      0.143930
  H      -6.387967     -0.438746      0.883207
  H      -6.217107      1.727316      2.134229
  H      -2.152507     -1.053071      1.575632
  H      -2.760638     -3.066183      4.055889
  H      -7.206042     -7.861401     13.961554
  H      -6.398814     -6.278759     13.748076
  H      -8.165363     -6.398246     13.589618
  H      -7.126966     -5.223291     11.599379
  H      -6.891608     -8.151849      9.311886
  H      -6.694248     -7.837071      6.835716
  H      -7.454783     -3.309476      5.293767
  H      -5.717787     -3.384982      5.424172
  H      -8.576280     -1.147129      4.865767
  H      -8.260764      1.261978      4.277151
  H      -4.416627     -1.264000      5.962107
  H      -6.939249     -3.860733      9.779543
  N      -2.623291      3.962673      2.825645
  N      -2.335214      4.881950      1.965383
  H      -2.135962      4.624245      0.996188
  H      -2.656373      5.837788      2.138108
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.539691256240
  N      -3.095562      4.281222      5.521010
  Mo     -3.221330      2.805481      4.078642
  N      -4.019080      1.382893      5.423414
  C      -2.977842      0.737949      6.221829
  C      -1.944653      1.772809      6.601726
  N      -1.386381      2.452313      5.380122
  C      -0.816618      3.781959      5.764142
  C      -1.950696      4.664891      6.293319
  C      -0.350680      1.555874      4.732637
  C      -0.726481      1.274171      3.278733
  N      -2.156040      1.239222      3.286754
  H      -1.688403      5.728239      6.149330
  H      -2.107118      4.519718      7.378858
  H      -0.381537      4.216273      4.854685
  H      -0.017181      3.643337      6.509629
  H      -0.279690      0.322266      2.946702
  H      -0.357342      2.080100      2.613927
  H      -0.350196      0.606111      5.280448
  H       0.638007      2.023906      4.825697
  H      -3.395232      0.324596      7.157029
  H      -2.503257     -0.099826      5.678944
  H      -2.424748      2.533481      7.225144
  H      -1.111553      1.328477      7.168249
  C     -11.299054      0.891812      5.950264
  C     -10.274109      1.884681      6.461659
  O     -10.274292      3.072359      6.137199
  N      -9.350769      1.332141      7.321058
  C      -8.228566      1.948815      7.901092
  C      -7.181612      1.123302      8.340236
  C      -6.051680      1.679239      8.930119
  C      -5.972856      3.056885      9.090804
  F      -4.831559      3.577286      9.612020
  C      -6.995301      3.908514      8.657272
  C      -6.873220      5.398545      8.770808
  O      -6.451080      5.945933      9.775633
  C      -7.224245      6.193796      7.500886
  C      -6.441654      5.603825      6.355106
  C      -7.083817      5.001203      5.257065
  C      -6.335987      4.243985      4.364086
  N      -5.013979      4.105167      4.502965
  C      -4.369365      4.711141      5.550121
  C      -5.055814      5.500963      6.483102
  C      -8.122916      3.336322      8.050520
  C       0.471764     -2.939903      6.769211
  C      -0.367858     -2.854776      5.512705
  O      -0.982849     -1.836840      5.183176
  N      -0.383795     -4.011476      4.769114
  C      -1.030870     -4.202116      3.528112
  C      -0.391376     -4.976719      2.547442
  C      -0.985412     -5.178064      1.304427
  C      -2.209034     -4.574524      1.044056
  F      -2.781239     -4.764857     -0.173064
  C      -2.886534     -3.824037      2.008636
  C      -4.226367     -3.199821      1.758813
  O      -5.135316     -3.328581      2.563066
  C      -4.365476     -2.273483      0.540666
  C      -4.260792     -0.877420      1.109363
  C      -5.413680     -0.084999      1.261831
  C      -5.336201      1.100962      1.981770
  N      -4.192460      1.485088      2.557828
  C      -3.063654      0.719821      2.431035
  C      -3.047233     -0.441699      1.646718
  C      -2.290465     -3.658100      3.265837
  C      -7.240611     -6.905266     13.405820
  C      -7.063824     -7.226676     11.935226
  O      -6.938566     -8.371551     11.508847
  N      -7.058263     -6.106731     11.124531
  C      -6.922355     -6.024544      9.730655
  C      -6.821552     -7.154533      8.893966
  C      -6.694266     -6.981903      7.519543
  C      -6.665287     -5.705586      6.972083
  F      -6.542752     -5.611301      5.622184
  C      -6.760787     -4.554491      7.770046
  C      -6.730184     -3.134480      7.291287
  O      -6.828062     -2.218315      8.104845
  C      -6.574296     -2.853890      5.803281
  C      -6.482549     -1.392508      5.472491
  C      -7.588346     -0.683935      4.988272
  C      -7.412764      0.659801      4.663398
  N      -6.262921      1.322812      4.798704
  C      -5.191274      0.662436      5.297978
  C      -5.279567     -0.711192      5.633125
  C      -6.890239     -4.752777      9.154530
  H     -10.811942      0.076526      5.394094
  H     -11.857362      0.440769      6.783686
  H     -11.997136      1.413305      5.288553
  H      -9.386222      0.321490      7.427571
  H      -7.229332      0.041752      8.192228
  H      -5.223494      1.046798      9.250873
  H      -6.960914      7.242176      7.695078
  H      -8.304143      6.136226      7.299238
  H      -8.165195      5.060589      5.141311
  H      -6.801723      3.716383      3.533511
  H      -4.529257      5.914848      7.343960
  H      -8.928119      3.969211      7.688068
  H       1.524130     -3.146212      6.523356
  H       0.407538     -1.989006      7.306715
  H       0.117463     -3.750513      7.422509
  H       0.252814     -4.749861      5.058386
  H       0.585426     -5.416835      2.757513
  H      -0.507059     -5.786554      0.537074
  H      -3.578481     -2.468476     -0.197628
  H      -5.349896     -2.435336      0.083322
  H      -6.367550     -0.405061      0.845621
  H      -6.203594      1.742760      2.125906
  H      -2.139394     -1.039786      1.570010
  H      -2.811784     -3.075441      4.022196
  H      -7.214287     -7.838808     13.975714
  H      -6.440898     -6.239253     13.762615
  H      -8.202047     -6.400371     13.582546
  H      -7.158730     -5.213084     11.599161
  H      -6.844820     -8.149285      9.330731
  H      -6.619146     -7.843735      6.855853
  H      -7.419061     -3.326900      5.277342
  H      -5.684374     -3.390734      5.438417
  H      -8.553682     -1.170493      4.841702
  H      -8.250597      1.241541      4.262381
  H      -4.402824     -1.259647      5.976515
  H      -6.964915     -3.857050      9.775337
  N      -2.618395      3.956899      2.827412
  N      -2.327591      4.871774      1.962780
  H      -2.133303      4.608830      0.993892
  H      -2.652858      5.827510      2.128897
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.539983311231
  N      -3.099903      4.285506      5.522518
  Mo     -3.224231      2.807421      4.084011
  N      -4.021375      1.384846      5.428811
  C      -2.981257      0.740739      6.228340
  C      -1.947981      1.775648      6.608482
  N      -1.390189      2.454667      5.386283
  C      -0.821556      3.785096      5.768812
  C      -1.955709      4.668084      6.296520
  C      -0.353858      1.560306      4.736924
  C      -0.731595      1.276712      3.284078
  N      -2.161044      1.232316      3.296511
  H      -1.692507      5.731309      6.153382
  H      -2.114135      4.522302      7.381723
  H      -0.386142      4.218343      4.858981
  H      -0.022324      3.649280      6.515169
  H      -0.278655      0.327747      2.952219
  H      -0.369853      2.084107      2.616834
  H      -0.348753      0.610453      5.285582
  H       0.634063      2.030544      4.827942
  H      -3.401064      0.329504      7.163663
  H      -2.508255     -0.099263      5.688006
  H      -2.426894      2.537257      7.231545
  H      -1.114980      1.331419      7.175424
  C     -11.256683      0.855327      5.968920
  C     -10.244653      1.860660      6.481681
  O     -10.268299      3.051486      6.168838
  N      -9.304520      1.315828      7.327842
  C      -8.190527      1.946564      7.908876
  C      -7.135271      1.132514      8.351036
  C      -6.012700      1.700732      8.942678
  C      -5.948451      3.079351      9.102286
  F      -4.813492      3.612641      9.625067
  C      -6.979474      3.918936      8.667316
  C      -6.874575      5.410654      8.778533
  O      -6.463733      5.964503      9.784441
  C      -7.228365      6.197661      7.504337
  C      -6.446867      5.606627      6.358434
  C      -7.089232      5.003644      5.260953
  C      -6.341063      4.245577      4.367581
  N      -5.019154      4.106208      4.506921
  C      -4.374916      4.713290      5.553667
  C      -5.061041      5.503846      6.485178
  C      -8.100240      3.334700      8.058943
  C       0.408558     -2.954426      6.781095
  C      -0.418137     -2.862823      5.516379
  O      -1.017642     -1.839009      5.178261
  N      -0.438650     -4.020150      4.774898
  C      -1.068934     -4.203899      3.523888
  C      -0.412879     -4.967390      2.546001
  C      -0.990220     -5.162412      1.294192
  C      -2.213163     -4.563622      1.022591
  F      -2.768948     -4.747025     -0.203274
  C      -2.907472     -3.822792      1.982651
  C      -4.244800     -3.200900      1.715277
  O      -5.166998     -3.336203      2.501998
  C      -4.354916     -2.257403      0.506840
  C      -4.250354     -0.867904      1.088958
  C      -5.403817     -0.075474      1.237225
  C      -5.331930      1.104075      1.967564
  N      -4.193758      1.482225      2.556550
  C      -3.063781      0.718115      2.432639
  C      -3.040717     -0.437572      1.639750
  C      -2.328222     -3.662672      3.249057
  C      -7.280439     -6.886487     13.410556
  C      -7.068918     -7.211881     11.945449
  O      -6.905162     -8.355683     11.528847
  N      -7.079655     -6.097213     11.127542
  C      -6.921114     -6.020153      9.735911
  C      -6.782027     -7.152615      8.908058
  C      -6.633933     -6.985307      7.535041
  C      -6.621430     -5.711959      6.980236
  F      -6.477385     -5.622992      5.631893
  C      -6.754695     -4.558484      7.769352
  C      -6.742421     -3.141353      7.282624
  O      -6.884360     -2.222849      8.086784
  C      -6.554771     -2.865200      5.797310
  C      -6.473686     -1.403155      5.463732
  C      -7.579812     -0.699832      4.973682
  C      -7.408375      0.645159      4.650448
  N      -6.263929      1.314557      4.793732
  C      -5.190868      0.659567      5.297961
  C      -5.275244     -0.713807      5.633108
  C      -6.905326     -4.751246      9.152562
  H     -10.761386      0.054889      5.398820
  H     -11.798290      0.385345      6.802893
  H     -11.970667      1.371454      5.320052
  H      -9.317612      0.303159      7.420747
  H      -7.176491      0.050373      8.205258
  H      -5.178221      1.078858      9.267087
  H      -6.970279      7.248639      7.691967
  H      -8.308626      6.134306      7.306233
  H      -8.170644      5.062504      5.145345
  H      -6.807925      3.717512      3.537997
  H      -4.534469      5.919162      7.345433
  H      -8.912284      3.958169      7.695636
  H       1.460906     -3.172243      6.545165
  H       0.349582     -2.001604      7.315878
  H       0.040456     -3.759349      7.433723
  H       0.187977     -4.763654      5.072779
  H       0.563084     -5.404442      2.765744
  H      -0.499322     -5.763212      0.528664
  H      -3.554326     -2.452212     -0.217112
  H      -5.331487     -2.405712      0.028260
  H      -6.354378     -0.392643      0.811236
  H      -6.199060      1.746536      2.111067
  H      -2.133031     -1.036122      1.565299
  H      -2.862428     -3.088309      4.003989
  H      -7.234584     -7.814955     13.987470
  H      -6.508152     -6.193253     13.775834
  H      -8.260116     -6.411043     13.567626
  H      -7.211212     -5.203451     11.594313
  H      -6.791986     -8.145162      9.350368
  H      -6.529447     -7.849275      6.878078
  H      -7.383020     -3.349645      5.255302
  H      -5.650967     -3.393740      5.455821
  H      -8.541796     -1.191845      4.821608
  H      -8.247497      1.222987      4.245599
  H      -4.399869     -1.258450      5.984636
  H      -7.009120     -3.853719      9.766500
  N      -2.618776      3.949298      2.824853
  N      -2.330342      4.856402      1.951342
  H      -2.144710      4.585689      0.982707
  H      -2.653251      5.814010      2.112115
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.540270721204
  N      -3.106077      4.297051      5.522938
  Mo     -3.226374      2.813686      4.090200
  N      -4.020492      1.390105      5.437913
  C      -2.980316      0.750629      6.239883
  C      -1.949514      1.788248      6.617982
  N      -1.393791      2.466169      5.394220
  C      -0.827843      3.798583      5.774402
  C      -1.963968      4.680340      6.299778
  C      -0.355571      1.572520      4.746142
  C      -0.733461      1.285378      3.294005
  N      -2.162840      1.233509      3.309431
  H      -1.701329      5.743848      6.157586
  H      -2.124703      4.534284      7.384609
  H      -0.392793      4.230971      4.864002
  H      -0.028773      3.665966      6.521515
  H      -0.275815      0.338577      2.962270
  H      -0.376790      2.094295      2.625801
  H      -0.347477      0.623688      5.296955
  H       0.631313      2.045201      4.836257
  H      -3.399862      0.341080      7.176225
  H      -2.505643     -0.089972      5.701830
  H      -2.429324      2.549829      7.240425
  H      -1.114918      1.347140      7.185021
  C     -11.201759      0.803343      5.971123
  C     -10.207240      1.823800      6.488152
  O     -10.256242      3.016702      6.186038
  N      -9.251739      1.289585      7.323550
  C      -8.149538      1.936254      7.908967
  C      -7.085004      1.136239      8.355293
  C      -5.973490      1.719066      8.953451
  C      -5.928869      3.098331      9.114506
  F      -4.803997      3.646326      9.644289
  C      -6.968520      3.924156      8.674173
  C      -6.882329      5.417526      8.782363
  O      -6.485423      5.979150      9.789434
  C      -7.239933      6.196596      7.504319
  C      -6.457707      5.606999      6.358625
  C      -7.098030      5.000704      5.261770
  C      -6.347680      4.243359      4.369644
  N      -5.025392      4.107633      4.509368
  C      -4.383155      4.719320      5.554689
  C      -5.071469      5.509097      6.484876
  C      -8.078558      3.325461      8.060054
  C       0.340809     -2.991335      6.788337
  C      -0.466827     -2.887974      5.512112
  O      -1.038501     -1.852941      5.160434
  N      -0.501898     -4.048030      4.775217
  C      -1.116684     -4.219952      3.514551
  C      -0.454735     -4.982770      2.540294
  C      -1.018765     -5.165745      1.280473
  C      -2.233309     -4.555088      0.997985
  F      -2.776420     -4.726059     -0.235412
  C      -2.933268     -3.814457      1.953913
  C      -4.262530     -3.181124      1.673896
  O      -5.200134     -3.323423      2.440955
  C      -4.348754     -2.225051      0.473752
  C      -4.245049     -0.842504      1.071109
  C      -5.397502     -0.048083      1.218285
  C      -5.327854      1.123870      1.961491
  N      -4.192665      1.492183      2.562716
  C      -3.063667      0.727182      2.438523
  C      -3.038828     -0.421294      1.635647
  C      -2.368013     -3.666696      3.228162
  C      -7.321521     -6.865772     13.419772
  C      -7.072772     -7.194552     11.961300
  O      -6.867436     -8.335693     11.556017
  N      -7.101217     -6.086156     11.135244
  C      -6.917326     -6.013822      9.746519
  C      -6.734897     -7.147721      8.929029
  C      -6.563352     -6.985427      7.558139
  C      -6.569553     -5.715556      6.995434
  F      -6.400965     -5.631217      5.649577
  C      -6.746190     -4.560805      7.774079
  C      -6.755671     -3.146961      7.278258
  O      -6.943828     -2.227260      8.071503
  C      -6.527639     -2.874370      5.797609
  C      -6.455266     -1.412348      5.462094
  C      -7.561717     -0.717278      4.960861
  C      -7.396195      0.627880      4.636334
  N      -6.257762      1.305611      4.787743
  C      -5.184616      0.658648      5.301587
  C      -5.263353     -0.714284      5.641478
  C      -6.920379     -4.748512      9.155209
  H     -10.694386      0.018960      5.389477
  H     -11.728067      0.313792      6.803605
  H     -11.930226      1.311640      5.332228
  H      -9.243322      0.275867      7.405750
  H      -7.112880      0.053879      8.208201
  H      -5.132579      1.108018      9.282830
  H      -6.988252      7.249996      7.687381
  H      -8.320391      6.126731      7.308672
  H      -8.179605      5.056232      5.146039
  H      -6.813155      3.711978      3.541440
  H      -4.545877      5.927133      7.344462
  H      -8.897132      3.938012      7.692971
  H       1.391235     -3.232969      6.567474
  H       0.295534     -2.034898      7.317975
  H      -0.053350     -3.784966      7.439563
  H       0.106099     -4.802783      5.083176
  H       0.514873     -5.428980      2.769328
  H      -0.523772     -5.766100      0.517228
  H      -3.537959     -2.417562     -0.239427
  H      -5.318561     -2.362849     -0.021517
  H      -6.345591     -0.358319      0.781805
  H      -6.194281      1.767439      2.105121
  H      -2.132154     -1.021481      1.561367
  H      -2.906727     -3.093059      3.980716
  H      -7.254689     -7.787871     14.004794
  H      -6.580149     -6.143807     13.793310
  H      -8.319543     -6.423014     13.555416
  H      -7.266601     -5.193366     11.593041
  H      -6.729949     -8.137452      9.377633
  H      -6.425748     -7.850724      6.909083
  H      -7.334578     -3.370500      5.234293
  H      -5.608272     -3.392936      5.484140
  H      -8.518572     -1.216116      4.799913
  H      -8.235836      1.198954      4.223098
  H      -4.387307     -1.251873      6.003654
  H      -7.057816     -3.850013      9.761042
  N      -2.617466      3.947256      2.825713
  N      -2.327363      4.844385      1.942338
  H      -2.146589      4.563027      0.975816
  H      -2.645864      5.804603      2.095544
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.540573640827
  N      -3.107498      4.308884      5.519311
  Mo     -3.222772      2.821160      4.091889
  N      -4.009627      1.393843      5.441892
  C      -2.969541      0.761045      6.247275
  C      -1.942621      1.802608      6.622760
  N      -1.391065      2.479540      5.397280
  C      -0.828690      3.814408      5.774509
  C      -1.967268      4.693733      6.298487
  C      -0.351450      1.586664      4.750271
  C      -0.727470      1.296682      3.298365
  N      -2.156495      1.238770      3.313633
  H      -1.706231      5.757796      6.157407
  H      -2.129770      4.547081      7.382988
  H      -0.395222      4.246330      4.863161
  H      -0.029082      3.685784      6.521764
  H      -0.265196      0.351464      2.968097
  H      -0.373783      2.106855      2.629888
  H      -0.341460      0.638307      5.301832
  H       0.634827      2.060757      4.840746
  H      -3.388227      0.351382      7.183909
  H      -2.492030     -0.078524      5.710164
  H      -2.424193      2.563149      7.245276
  H      -1.105485      1.365597      7.189187
  C     -11.186412      0.760913      6.008028
  C     -10.200027      1.791690      6.520067
  O     -10.272713      2.986652      6.230967
  N      -9.225086      1.263942      7.336656
  C      -8.128726      1.920618      7.920484
  C      -7.059736      1.128940      8.371751
  C      -5.954703      1.720155      8.973785
  C      -5.920466      3.100159      9.133038
  F      -4.802803      3.657066      9.669448
  C      -6.963358      3.917833      8.685153
  C      -6.888950      5.412052      8.790047
  O      -6.503778      5.979687      9.798173
  C      -7.248915      6.185292      7.509329
  C      -6.465757      5.599021      6.363219
  C      -7.104316      4.989114      5.267525
  C      -6.351409      4.236034      4.374182
  N      -5.028249      4.107202      4.511124
  C      -4.387226      4.723724      5.554825
  C      -5.078378      5.509235      6.486494
  C      -8.066677      3.310794      8.067345
  C       0.269347     -3.034179      6.792921
  C      -0.513194     -2.916134      5.502101
  O      -1.055853     -1.870469      5.137220
  N      -0.567264     -4.079521      4.770860
  C      -1.166558     -4.237339      3.500769
  C      -0.502622     -5.002868      2.530114
  C      -1.055033     -5.172842      1.263284
  C      -2.258477     -4.545409      0.970588
  F      -2.790992     -4.702537     -0.269327
  C      -2.959581     -3.800407      1.921985
  C      -4.278105     -3.150681      1.628310
  O      -5.230794     -3.292851      2.376849
  C      -4.337919     -2.185419      0.433798
  C      -4.233551     -0.809144      1.044357
  C      -5.384193     -0.011743      1.190940
  C      -5.316306      1.150753      1.949439
  N      -4.183806      1.506809      2.563208
  C      -3.055808      0.741498      2.436123
  C      -3.030439     -0.398820      1.622097
  C      -2.407297     -3.666482      3.203552
  C      -7.395185     -6.822891     13.429141
  C      -7.087608     -7.158539     11.983494
  O      -6.822021     -8.294691     11.599830
  N      -7.137626     -6.062485     11.141941
  C      -6.911889     -5.999382      9.758887
  C      -6.663776     -7.135414      8.961790
  C      -6.453269     -6.982855      7.595167
  C      -6.484664     -5.720326      7.017025
  F      -6.275591     -5.645113      5.676257
  C      -6.727331     -4.563855      7.775044
  C      -6.768174     -3.157126      7.261311
  O      -7.027113     -2.236226      8.032963
  C      -6.478648     -2.891667      5.789426
  C      -6.419724     -1.430425      5.449130
  C      -7.526930     -0.746566      4.934469
  C      -7.371770      0.600296      4.613867
  N      -6.242081      1.290276      4.777753
  C      -5.167096      0.653136      5.299011
  C      -5.236645     -0.720341      5.640957
  C      -6.940295     -4.741822      9.152006
  H     -10.676467     -0.008819      5.409314
  H     -11.690438      0.253572      6.843663
  H     -11.933419      1.264246      5.386803
  H      -9.200715      0.249570      7.408833
  H      -7.082414      0.046205      8.226348
  H      -5.112199      1.114408      9.309454
  H      -7.002678      7.240497      7.689773
  H      -8.329629      6.109852      7.315889
  H      -8.186416      5.038891      5.153317
  H      -6.815960      3.701453      3.547465
  H      -4.553730      5.930156      7.345300
  H      -8.888080      3.916925      7.695840
  H       1.317263     -3.302150      6.591318
  H       0.238577     -2.074958      7.318569
  H      -0.156059     -3.815634      7.439266
  H       0.018415     -4.847235      5.089755
  H       0.458698     -5.462490      2.767398
  H      -0.559224     -5.775621      0.502408
  H      -3.516997     -2.379391     -0.267306
  H      -5.300551     -2.311719     -0.078274
  H      -6.330087     -0.314300      0.744363
  H      -6.181698      1.795297      2.095187
  H      -2.125432     -1.001708      1.547297
  H      -2.947045     -3.090627      3.953583
  H      -7.301714     -7.732846     14.029371
  H      -6.701293     -6.060654     13.813738
  H      -8.417168     -6.427665     13.528637
  H      -7.352877     -5.171669     11.582576
  H      -6.638849     -8.119194      9.422638
  H      -6.265320     -7.850173      6.961591
  H      -7.251453     -3.406515      5.195761
  H      -5.536462     -3.393272      5.520458
  H      -8.475955     -1.255689      4.760170
  H      -8.213224      1.162969      4.192804
  H      -4.359247     -1.249896      6.013444
  H      -7.129346     -3.842002      9.741839
  N      -2.612391      3.948070      2.822596
  N      -2.322331      4.834676      1.928901
  H      -2.139636      4.542876      0.965911
  H      -2.638089      5.797078      2.072604
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.540870984726
  N      -3.108056      4.322802      5.516972
  Mo     -3.221227      2.832329      4.093551
  N      -3.996929      1.399412      5.444777
  C      -2.953321      0.774877      6.251611
  C      -1.930064      1.821526      6.621414
  N      -1.386198      2.498130      5.392994
  C      -0.827284      3.835572      5.766905
  C      -1.967656      4.710290      6.294913
  C      -0.346525      1.607081      4.743581
  C      -0.725705      1.314070      3.293478
  N      -2.154336      1.249626      3.312795
  H      -1.710504      5.775455      6.155179
  H      -2.127641      4.561634      7.379481
  H      -0.399568      4.268627      4.853433
  H      -0.024192      3.710214      6.510923
  H      -0.260231      0.370271      2.963359
  H      -0.376998      2.125562      2.623877
  H      -0.332284      0.659681      5.295931
  H       0.638907      2.083554      4.830928
  H      -3.368377      0.365709      7.189903
  H      -2.472672     -0.063284      5.715026
  H      -2.412799      2.580711      7.244854
  H      -1.088619      1.389540      7.185227
  C     -11.111548      0.681957      5.988302
  C     -10.151428      1.729406      6.516190
  O     -10.249112      2.925141      6.238312
  N      -9.167857      1.214018      7.329925
  C      -8.088562      1.885093      7.927309
  C      -7.017323      1.105401      8.394048
  C      -5.925889      1.708573      9.008408
  C      -5.907750      3.089305      9.165175
  F      -4.802996      3.658649      9.715325
  C      -6.953229      3.895605      8.702395
  C      -6.895092      5.390490      8.808444
  O      -6.522190      5.961037      9.819447
  C      -7.256436      6.164079      7.528139
  C      -6.472365      5.586317      6.378996
  C      -7.110475      4.974514      5.284313
  C      -6.356361      4.228161      4.387151
  N      -5.032099      4.108381      4.518562
  C      -4.390625      4.728392      5.560206
  C      -5.083522      5.506551      6.496940
  C      -8.042449      3.276562      8.071534
  C       0.178248     -3.059500      6.800591
  C      -0.575493     -2.932077      5.493554
  O      -1.082275     -1.876063      5.108067
  N      -0.650634     -4.101619      4.773104
  C      -1.232096     -4.248426      3.493208
  C      -0.566395     -5.020703      2.529353
  C      -1.104565     -5.179292      1.254878
  C      -2.294672     -4.533121      0.948644
  F      -2.814308     -4.678961     -0.298106
  C      -2.996738     -3.780121      1.892972
  C      -4.303322     -3.113502      1.582747
  O      -5.268134     -3.247523      2.316941
  C      -4.335734     -2.141771      0.392273
  C      -4.229610     -0.770968      1.015598
  C      -5.378371      0.028979      1.164420
  C      -5.311152      1.181743      1.937657
  N      -4.180251      1.526542      2.560940
  C      -3.053296      0.761336      2.429479
  C      -3.028497     -0.371167      1.604199
  C      -2.459836     -3.658425      3.182060
  C      -7.470385     -6.774267     13.442923
  C      -7.110608     -7.117005     12.011101
  O      -6.794883     -8.247586     11.650103
  N      -7.176380     -6.034202     11.153513
  C      -6.912520     -5.980407      9.776806
  C      -6.608906     -7.117818      9.001227
  C      -6.363107     -6.975147      7.639414
  C      -6.413537     -5.720710      7.045325
  F      -6.169017     -5.654620      5.710062
  C      -6.712077     -4.563331      7.781605
  C      -6.778505     -3.164801      7.249030
  O      -7.103619     -2.244618      7.996233
  C      -6.432029     -2.905109      5.788135
  C      -6.384279     -1.444888      5.443274
  C      -7.492909     -0.771240      4.918237
  C      -7.348079      0.576659      4.601103
  N      -6.226124      1.277356      4.773817
  C      -5.148599      0.649449      5.300245
  C      -5.208902     -0.724482      5.644001
  C      -6.960222     -4.731432      9.153831
  H     -10.580994     -0.067938      5.382232
  H     -11.605694      0.152181      6.815844
  H     -11.868094      1.174852      5.370288
  H      -9.125083      0.199503      7.393591
  H      -7.029506      0.022416      8.249700
  H      -5.082700      1.111446      9.357191
  H      -7.015488      7.219812      7.712515
  H      -8.337065      6.084498      7.335088
  H      -8.193290      5.017458      5.174058
  H      -6.820379      3.690883      3.561873
  H      -4.558704      5.929106      7.354812
  H      -8.865092      3.873428      7.687941
  H       1.221688     -3.359464      6.622420
  H       0.165329     -2.094718      7.316690
  H      -0.282903     -3.822267      7.444723
  H      -0.090614     -4.882119      5.106642
  H       0.385071     -5.494806      2.777479
  H      -0.607804     -5.787162      0.498695
  H      -3.505956     -2.338852     -0.297183
  H      -5.291352     -2.256718     -0.135115
  H      -6.322744     -0.265673      0.709471
  H      -6.175812      1.826536      2.087028
  H      -2.125164     -0.976452      1.527439
  H      -3.000849     -3.077874      3.927140
  H      -7.355615     -7.670985     14.059154
  H      -6.819997     -5.977952     13.834335
  H      -8.510389     -6.421260     13.508874
  H      -7.433407     -5.145805     11.576301
  H      -6.569049     -8.095043      9.474731
  H      -6.133010     -7.844018      7.022115
  H      -7.171357     -3.437146      5.167475
  H      -5.470786     -3.390386      5.561286
  H      -8.435146     -1.289267      4.734009
  H      -8.191757      1.131694      4.174753
  H      -4.329874     -1.246450      6.022920
  H      -7.193684     -3.831024      9.726613
  N      -2.611694      3.955031      2.820064
  N      -2.325674      4.831740      1.915617
  H      -2.142584      4.530229      0.955851
  H      -2.636926      5.796535      2.051530
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.541156675376
  N      -3.110258      4.332893      5.514635
  Mo     -3.218987      2.840192      4.093898
  N      -3.991555      1.403338      5.443486
  C      -2.947184      0.783328      6.252905
  C      -1.928301      1.833664      6.623118
  N      -1.385536      2.510180      5.394426
  C      -0.829178      3.848944      5.768166
  C      -1.971723      4.721681      6.294919
  C      -0.344090      1.620564      4.745946
  C      -0.722321      1.325281      3.296184
  N      -2.150935      1.254132      3.314996
  H      -1.716146      5.787324      6.156247
  H      -2.133339      4.572392      7.379122
  H      -0.401833      4.282381      4.854739
  H      -0.026340      3.725001      6.512630
  H      -0.252883      0.382831      2.967706
  H      -0.376238      2.137472      2.626083
  H      -0.329131      0.674032      5.299259
  H       0.640625      2.098311      4.833467
  H      -3.362764      0.373372      7.190563
  H      -2.462507     -0.053194      5.717609
  H      -2.414397      2.591966      7.244990
  H      -1.086043      1.405269      7.188517
  C     -11.070136      0.621902      6.019172
  C     -10.124798      1.683023      6.546545
  O     -10.252785      2.880010      6.286915
  N      -9.119012      1.178482      7.339485
  C      -8.047215      1.863011      7.933932
  C      -6.966819      1.095493      8.399466
  C      -5.881029      1.710264      9.011867
  C      -5.877318      3.091283      9.169270
  F      -4.778628      3.672420      9.719007
  C      -6.932062      3.885953      8.707106
  C      -6.893394      5.381124      8.814494
  O      -6.526285      5.956457      9.824986
  C      -7.264283      6.150687      7.534426
  C      -6.480157      5.576771      6.383994
  C      -7.116792      4.962018      5.290251
  C      -6.360141      4.221003      4.391031
  N      -5.034771      4.109191      4.519590
  C      -4.394938      4.731770      5.560712
  C      -5.090732      5.503990      6.499899
  C      -8.015253      3.254989      8.077112
  C       0.077318     -3.065091      6.822754
  C      -0.649383     -2.935266      5.500925
  O      -1.118703     -1.871177      5.091279
  N      -0.739837     -4.111335      4.792462
  C      -1.300006     -4.253802      3.502163
  C      -0.626849     -5.033615      2.550072
  C      -1.144336     -5.185334      1.266128
  C      -2.321247     -4.525060      0.939809
  F      -2.820878     -4.664252     -0.315822
  C      -3.031043     -3.764513      1.872540
  C      -4.324895     -3.083871      1.538931
  O      -5.304182     -3.210558      2.254692
  C      -4.324141     -2.107630      0.351080
  C      -4.216916     -0.741595      0.985779
  C      -5.364684      0.059801      1.134649
  C      -5.300333      1.203133      1.921175
  N      -4.172944      1.538719      2.555482
  C      -3.045924      0.774556      2.422369
  C      -3.018595     -0.350719      1.586378
  C      -2.515379     -3.649836      3.170479
  C      -7.514969     -6.742773     13.442566
  C      -7.116895     -7.089836     12.022093
  O      -6.761523     -8.214309     11.679632
  N      -7.197148     -6.018372     11.151523
  C      -6.906265     -5.970811      9.780115
  C      -6.559887     -7.107603      9.021818
  C      -6.289293     -6.971711      7.663975
  C      -6.356750     -5.724230      7.057165
  F      -6.087417     -5.664243      5.726341
  C      -6.698412     -4.567853      7.776008
  C      -6.787398     -3.176905      7.228228
  O      -7.167257     -2.260512      7.954302
  C      -6.393191     -2.918100      5.779493
  C      -6.356654     -1.458532      5.431271
  C      -7.467411     -0.794706      4.898081
  C      -7.332222      0.554390      4.582584
  N      -6.217330      1.264888      4.762613
  C      -5.137394      0.645611      5.294498
  C      -5.189183     -0.728293      5.639389
  C      -6.971520     -4.729212      9.144254
  H     -10.532091     -0.105729      5.393061
  H     -11.537440      0.067932      6.846421
  H     -11.848180      1.106050      5.421344
  H      -9.057853      0.164174      7.393375
  H      -6.970412      0.012618      8.255901
  H      -5.032761      1.120859      9.360087
  H      -7.029588      7.208058      7.717035
  H      -8.345255      6.064159      7.346191
  H      -8.199936      4.999744      5.181633
  H      -6.822316      3.681264      3.566410
  H      -4.567073      5.928646      7.357373
  H      -8.844916      3.842561      7.694338
  H       1.115396     -3.394940      6.667870
  H       0.081106     -2.093637      7.326331
  H      -0.416123     -3.807002      7.467165
  H      -0.203248     -4.900837      5.142896
  H       0.314988     -5.518139      2.814042
  H      -0.641380     -5.798236      0.518220
  H      -3.482856     -2.310002     -0.322433
  H      -5.270345     -2.211020     -0.195155
  H      -6.306496     -0.227880      0.670142
  H      -6.164690      1.847692      2.072221
  H      -2.116489     -0.957819      1.509895
  H      -3.062314     -3.063425      3.906492
  H      -7.380752     -7.627366     14.072202
  H      -6.900995     -5.919088     13.835974
  H      -8.567890     -6.426310     13.484192
  H      -7.486269     -5.133183     11.560054
  H      -6.506545     -8.079231      9.505344
  H      -6.026821     -7.840576      7.059793
  H      -7.101722     -3.464437      5.135460
  H      -5.416576     -3.387730      5.589216
  H      -8.403529     -1.321279      4.707111
  H      -8.178117      1.102662      4.152062
  H      -4.308666     -1.242811      6.023538
  H      -7.239185     -3.829722      9.703254
  N      -2.602813      3.958224      2.819561
  N      -2.313284      4.823936      1.905777
  H      -2.124833      4.511507      0.950660
  H      -2.618597      5.791827      2.031790
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.541584729632
  N      -3.120381      4.341165      5.518427
  Mo     -3.215962      2.858063      4.087507
  N      -3.986332      1.404750      5.418500
  C      -2.940339      0.785964      6.228833
  C      -1.930423      1.841023      6.611535
  N      -1.385914      2.529058      5.390027
  C      -0.837369      3.868126      5.775606
  C      -1.986270      4.731586      6.304647
  C      -0.338255      1.649082      4.738694
  C      -0.710171      1.359849      3.286097
  N      -2.138685      1.280165      3.297300
  H      -1.736741      5.799543      6.173636
  H      -2.150359      4.574521      7.387316
  H      -0.409489      4.310145      4.866600
  H      -0.036256      3.741961      6.521434
  H      -0.235021      0.420606      2.956424
  H      -0.364359      2.176296      2.621176
  H      -0.323036      0.699640      5.286136
  H       0.644291      2.129699      4.832310
  H      -3.358138      0.365468      7.160519
  H      -2.446270     -0.042102      5.689423
  H      -2.425502      2.591981      7.235095
  H      -1.088708      1.414353      7.179193
  C     -10.983566      0.442162      6.117610
  C     -10.063082      1.530765      6.633056
  O     -10.241627      2.725618      6.394325
  N      -9.019258      1.053830      7.393258
  C      -7.958199      1.767580      7.970750
  C      -6.854433      1.028359      8.426292
  C      -5.775857      1.670279      9.022628
  C      -5.802820      3.051601      9.177478
  F      -4.713523      3.660140      9.714839
  C      -6.881902      3.819314      8.725154
  C      -6.886213      5.313892      8.839447
  O      -6.524017      5.895186      9.848619
  C      -7.291446      6.081326      7.567906
  C      -6.504032      5.531148      6.408494
  C      -7.135641      4.917800      5.311183
  C      -6.370965      4.199834      4.400378
  N      -5.043391      4.106972      4.523567
  C      -4.409040      4.726650      5.569640
  C      -5.113226      5.478295      6.519122
  C      -7.956718      3.160512      8.108460
  C      -0.007757     -3.074120      6.822077
  C      -0.704208     -2.935825      5.485411
  O      -1.138471     -1.863594      5.059127
  N      -0.806628     -4.113721      4.781151
  C      -1.346097     -4.245904      3.480366
  C      -0.666256     -5.029428      2.536789
  C      -1.161962     -5.168208      1.242801
  C      -2.324887     -4.492187      0.899272
  F      -2.803063     -4.619625     -0.365786
  C      -3.042319     -3.727838      1.823854
  C      -4.323008     -3.031680      1.468846
  O      -5.314646     -3.151895      2.168087
  C      -4.290594     -2.053230      0.281761
  C      -4.185865     -0.691642      0.929320
  C      -5.336043      0.105281      1.082465
  C      -5.278752      1.236494      1.884914
  N      -4.156033      1.566670      2.529420
  C      -3.025290      0.809306      2.391398
  C      -2.990616     -0.306247      1.540743
  C      -2.548443     -3.626024      3.130600
  C      -7.645694     -6.599486     13.469371
  C      -7.205069     -6.972064     12.068256
  O      -6.820294     -8.097058     11.761532
  N      -7.283389     -5.922911     11.170675
  C      -6.958301     -5.901091      9.806441
  C      -6.575959     -7.048682      9.082669
  C      -6.273221     -6.938907      7.729158
  C      -6.343800     -5.706230      7.093195
  F      -6.043433     -5.671081      5.768076
  C      -6.721598     -4.540034      7.777181
  C      -6.820611     -3.164499      7.194981
  O      -7.253395     -2.242149      7.883634
  C      -6.366607     -2.925555      5.761015
  C      -6.331905     -1.471599      5.392671
  C      -7.440644     -0.820381      4.840723
  C      -7.314327      0.530748      4.527476
  N      -6.206548      1.250619      4.719718
  C      -5.126160      0.639110      5.260527
  C      -5.171983     -0.733783      5.607634
  C      -7.027285     -4.675196      9.141318
  H     -10.434742     -0.253140      5.464949
  H     -11.403934     -0.142803      6.948642
  H     -11.797122      0.903775      5.550165
  H      -8.928007      0.041198      7.441263
  H      -6.837387     -0.054575      8.288153
  H      -4.912297      1.099596      9.362107
  H      -7.078027      7.142191      7.755095
  H      -8.372112      5.971939      7.390783
  H      -8.219554      4.940877      5.206676
  H      -6.827177      3.661355      3.571757
  H      -4.593909      5.901448      7.379817
  H      -8.805503      3.726387      7.735009
  H       1.025058     -3.429655      6.691310
  H       0.009186     -2.099944      7.320102
  H      -0.532854     -3.800276      7.459185
  H      -0.292031     -4.912537      5.143276
  H       0.265399     -5.525937      2.814110
  H      -0.652684     -5.782768      0.500682
  H      -3.437522     -2.259953     -0.374808
  H      -5.226655     -2.147823     -0.282941
  H      -6.274624     -0.178238      0.609123
  H      -6.145585      1.875974      2.041238
  H      -2.087567     -0.911563      1.462459
  H      -3.100621     -3.036084      3.859521
  H      -7.505017     -7.463975     14.124912
  H      -7.063471     -5.750099     13.856062
  H      -8.707140     -6.310089     13.476599
  H      -7.597092     -5.033917     11.551825
  H      -6.520129     -8.008516      9.588908
  H      -5.983627     -7.816903      7.151245
  H      -7.039633     -3.491037      5.095396
  H      -5.376158     -3.384059      5.622110
  H      -8.370086     -1.356143      4.642127
  H      -8.160290      1.072888      4.089687
  H      -4.293338     -1.240815      6.002683
  H      -7.324197     -3.768280      9.672703
  N      -2.597172      3.985951      2.822641
  N      -2.302878      4.840450      1.900519
  H      -2.102888      4.517269      0.951531
  H      -2.602360      5.811422      2.014863
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.542091920918
  N      -3.131324      4.347772      5.525314
  Mo     -3.213057      2.876152      4.082535
  N      -3.980103      1.404513      5.392604
  C      -2.931968      0.786633      6.203156
  C      -1.931852      1.846524      6.599765
  N      -1.386088      2.547746      5.386401
  C      -0.846103      3.886840      5.785298
  C      -2.001770      4.739718      6.317646
  C      -0.331869      1.678763      4.731313
  C      -0.697404      1.396865      3.275680
  N      -2.125720      1.308126      3.278894
  H      -1.759083      5.810187      6.195314
  H      -2.167972      4.573682      7.398584
  H      -0.418102      4.338688      4.881245
  H      -0.046550      3.757952      6.532206
  H      -0.216242      0.461258      2.944162
  H      -0.352078      2.218185      2.616675
  H      -0.316053      0.725939      5.271851
  H       0.648271      2.162502      4.831467
  H      -3.351629      0.354086      7.128111
  H      -2.427891     -0.031767      5.658716
  H      -2.436485      2.589009      7.225664
  H      -1.090540      1.421406      7.169342
  C     -10.895674      0.261661      6.210267
  C     -10.000220      1.375290      6.716544
  O     -10.228119      2.566527      6.503178
  N      -8.919893      0.925388      7.441437
  C      -7.869938      1.666145      8.003271
  C      -6.744142      0.954128      8.446877
  C      -5.672985      1.620986      9.028166
  C      -5.729460      3.001797      9.183730
  F      -4.649929      3.635723      9.709968
  C      -6.831749      3.743618      8.743242
  C      -6.879272      5.236013      8.868397
  O      -6.522057      5.821297      9.877385
  C      -7.319626      6.002406      7.607276
  C      -6.528934      5.478815      6.438134
  C      -7.155227      4.867953      5.336612
  C      -6.382453      4.175491      4.413270
  N      -5.052804      4.102927      4.530659
  C      -4.424115      4.718681      5.582337
  C      -5.136938      5.447282      6.543235
  C      -7.897889      3.059014      8.138583
  C      -0.095127     -3.084448      6.818016
  C      -0.760504     -2.937021      5.467115
  O      -1.158431     -1.857020      5.025683
  N      -0.875308     -4.115814      4.765762
  C      -1.393551     -4.236704      3.454653
  C      -0.707309     -5.023508      2.519190
  C      -1.180505     -5.148220      1.215352
  C      -2.328610     -4.455813      0.855219
  F      -2.784635     -4.570493     -0.419054
  C      -3.053471     -3.688064      1.772063
  C      -4.320100     -2.975623      1.396244
  O      -5.323578     -3.089107      2.079067
  C      -4.255766     -1.995076      0.210549
  C      -4.153725     -0.638279      0.871638
  C      -5.306720      0.153217      1.030333
  C      -5.256826      1.271263      1.849434
  N      -4.138688      1.596133      2.503658
  C      -3.003731      0.846621      2.359548
  C      -2.961372     -0.258298      1.493366
  C      -2.582040     -3.600255      3.087310
  C      -7.776801     -6.439602     13.497931
  C      -7.294729     -6.840413     12.118641
  O      -6.882712     -7.965621     11.851042
  N      -7.369450     -5.816442     11.192064
  C      -7.010613     -5.823286      9.836289
  C      -6.594418     -6.982394      9.150777
  C      -6.259884     -6.901747      7.802608
  C      -6.331909     -5.686118      7.134827
  F      -6.001057     -5.678737      5.816478
  C      -6.743752     -4.509518      7.780181
  C      -6.851075     -3.151912      7.160270
  O      -7.335112     -2.224038      7.807051
  C      -6.337701     -2.934083      5.743734
  C      -6.304701     -1.486598      5.353787
  C      -7.411425     -0.848651      4.783260
  C      -7.294833      0.504555      4.472254
  N      -6.194560      1.234132      4.676393
  C      -5.113381      0.630601      5.225498
  C      -5.152590     -0.741143      5.574583
  C      -7.081688     -4.615467      9.139228
  H     -10.339104     -0.398967      5.529047
  H     -11.267206     -0.354369      7.042065
  H     -11.743287      0.700604      5.675828
  H      -8.799665     -0.084874      7.481178
  H      -6.707286     -0.128167      8.311947
  H      -4.795300      1.067535      9.357247
  H      -7.128364      7.066109      7.800920
  H      -8.399266      5.869324      7.441248
  H      -8.239717      4.875321      5.236408
  H      -6.832380      3.639097      3.580014
  H      -4.622185      5.868105      7.407636
  H      -8.764868      3.604034      7.776037
  H       0.931121     -3.465833      6.711358
  H      -0.064450     -2.108339      7.311592
  H      -0.651887     -3.794384      7.446250
  H      -0.383405     -4.923981      5.138534
  H       0.213571     -5.532506      2.809390
  H      -0.664989     -5.764041      0.478746
  H      -3.391385     -2.206295     -0.428934
  H      -5.181324     -2.080611     -0.372313
  H      -6.242133     -0.126213      0.548550
  H      -6.126530      1.904717      2.012107
  H      -2.057116     -0.861286      1.412383
  H      -3.139248     -3.007080      3.809366
  H      -7.631173     -7.281395     14.181263
  H      -7.225838     -5.564960     13.873672
  H      -8.844982     -6.177527     13.471160
  H      -7.706007     -4.923462     11.543147
  H      -6.537409     -7.928659      9.681795
  H      -5.944813     -7.789519      7.253814
  H      -6.973540     -3.519870      5.058989
  H      -5.335594     -3.380014      5.657512
  H      -8.333939     -1.393917      4.577754
  H      -8.141168      1.040339      4.027731
  H      -4.275833     -1.240408      5.980172
  H      -7.406268     -3.700744      9.639983
  N      -2.592376      4.015503      2.828295
  N      -2.291506      4.856990      1.897117
  H      -2.079410      4.521552      0.955239
  H      -2.583868      5.831407      1.998191
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.542320458677
  N      -3.137173      4.353779      5.524744
  Mo     -3.215048      2.892647      4.071583
  N      -3.980644      1.409449      5.366320
  C      -2.930701      0.788156      6.173419
  C      -1.933849      1.848181      6.579728
  N      -1.387838      2.559786      5.372637
  C      -0.850682      3.897243      5.781452
  C      -2.008321      4.744530      6.318885
  C      -0.331640      1.697529      4.712020
  C      -0.695163      1.421327      3.254607
  N      -2.123325      1.333274      3.254046
  H      -1.768761      5.816302      6.202467
  H      -2.173992      4.572052      7.398868
  H      -0.423236      4.356023      4.880660
  H      -0.051164      3.764185      6.527604
  H      -0.214432      0.485576      2.922563
  H      -0.347204      2.243628      2.598271
  H      -0.316010      0.741851      5.246845
  H       0.647907      2.181596      4.815163
  H      -3.350261      0.345695      7.093371
  H      -2.423031     -0.022914      5.621940
  H      -2.442318      2.584441      7.209804
  H      -1.092926      1.420656      7.148143
  C     -10.831113      0.145823      6.272637
  C      -9.947916      1.273418      6.769489
  O     -10.206259      2.461744      6.575252
  N      -8.843290      0.839773      7.467299
  C      -7.798925      1.596838      8.016428
  C      -6.657063      0.902700      8.446130
  C      -5.589855      1.584661      9.016386
  C      -5.666229      2.964093      9.177158
  F      -4.592374      3.613765      9.694757
  C      -6.785312      3.689210      8.750324
  C      -6.862078      5.178642      8.889395
  O      -6.503156      5.762065      9.899123
  C      -7.329879      5.949829      7.640718
  C      -6.540049      5.448735      6.461230
  C      -7.165940      4.842685      5.356999
  C      -6.390599      4.169355      4.421874
  N      -5.059737      4.108155      4.532942
  C      -4.431425      4.718515      5.588101
  C      -5.147140      5.430961      6.559120
  C      -7.846543      2.988985      8.154462
  C      -0.050028     -3.028375      6.815414
  C      -0.724706     -2.894498      5.467965
  O      -1.113628     -1.817390      5.012329
  N      -0.862211     -4.083399      4.787756
  C      -1.398156     -4.217150      3.484864
  C      -0.733380     -5.025969      2.553020
  C      -1.223310     -5.163719      1.256815
  C      -2.367004     -4.462416      0.900138
  F      -2.839170     -4.590628     -0.366833
  C      -3.071214     -3.671872      1.814301
  C      -4.334148     -2.950465      1.440522
  O      -5.328040     -3.037668      2.141026
  C      -4.273854     -1.995724      0.232381
  C      -4.162507     -0.627665      0.870097
  C      -5.314604      0.164377      1.031452
  C      -5.259372      1.287585      1.841708
  N      -4.137322      1.617188      2.485975
  C      -3.001981      0.869046      2.337371
  C      -2.964180     -0.241188      1.476581
  C      -2.583334     -3.571234      3.122281
  C      -7.873517     -6.363012     13.474308
  C      -7.369829     -6.775934     12.106465
  O      -6.947411     -7.901357     11.856805
  N      -7.437933     -5.762570     11.167702
  C      -7.060127     -5.781707      9.817265
  C      -6.628346     -6.945664      9.149940
  C      -6.275431     -6.877693      7.805664
  C      -6.344482     -5.669564      7.124089
  F      -5.995725     -5.674029      5.810356
  C      -6.772176     -4.488682      7.751044
  C      -6.880417     -3.139615      7.114088
  O      -7.389048     -2.210007      7.739898
  C      -6.335752     -2.930814      5.708184
  C      -6.299852     -1.485940      5.311157
  C      -7.405518     -0.850579      4.736775
  C      -7.293801      0.506170      4.437024
  N      -6.195596      1.237910      4.649585
  C      -5.112626      0.633158      5.194236
  C      -5.149234     -0.740486      5.534426
  C      -7.128598     -4.581899      9.106314
  H     -10.274936     -0.493367      5.571148
  H     -11.168452     -0.488260      7.105426
  H     -11.700874      0.570802      5.763169
  H      -8.705541     -0.168935      7.500603
  H      -6.605881     -0.178293      8.309438
  H      -4.701826      1.041787      9.333466
  H      -7.151801      7.013998      7.843442
  H      -8.408841      5.802042      7.483639
  H      -8.250974      4.840006      5.262353
  H      -6.838803      3.637151      3.585084
  H      -4.633428      5.847619      7.426055
  H      -8.726683      3.520633      7.803802
  H       0.970231     -3.425038      6.707423
  H      -0.002368     -2.044915      7.292796
  H      -0.611739     -3.720760      7.458595
  H      -0.375860     -4.891536      5.167790
  H       0.184856     -5.542149      2.838969
  H      -0.724014     -5.796321      0.523303
  H      -3.414900     -2.223918     -0.408148
  H      -5.204089     -2.088603     -0.341706
  H      -6.253948     -0.120481      0.560690
  H      -6.128439      1.920627      2.007951
  H      -2.061355     -0.846275      1.395572
  H      -3.124301     -2.960789      3.841896
  H      -7.729812     -7.195162     14.169725
  H      -7.336094     -5.478721     13.846931
  H      -8.943644     -6.111505     13.429414
  H      -7.783805     -4.867826     11.504926
  H      -6.573611     -7.885988      9.691693
  H      -5.948440     -7.769597      7.270766
  H      -6.953240     -3.523993      5.012945
  H      -5.329265     -3.371388      5.649078
  H      -8.325315     -1.398931      4.526613
  H      -8.141026      1.043139      3.995827
  H      -4.272542     -1.241550      5.936139
  H      -7.466114     -3.663984      9.592422
  N      -2.596647      4.042202      2.824876
  N      -2.291350      4.875324      1.888378
  H      -2.066733      4.532367      0.952223
  H      -2.581682      5.851273      1.978825
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.542309932240
  N      -3.146204      4.347351      5.530350
  Mo     -3.218482      2.906609      4.056349
  N      -3.982012      1.403610      5.324294
  C      -2.926095      0.775649      6.122200
  C      -1.933070      1.834992      6.544082
  N      -1.387570      2.567582      5.347912
  C      -0.856834      3.901891      5.776077
  C      -2.018285      4.735616      6.326779
  C      -0.325926      1.721164      4.674770
  C      -0.691665      1.458013      3.215016
  N      -2.119858      1.366122      3.215656
  H      -1.786147      5.810314      6.223624
  H      -2.180231      4.547942      7.404750
  H      -0.432978      4.375673      4.881397
  H      -0.055633      3.761364      6.518964
  H      -0.210107      0.526214      2.873385
  H      -0.346232      2.286679      2.565727
  H      -0.303479      0.759942      5.199516
  H       0.650219      2.211071      4.780578
  H      -3.343436      0.319753      7.036432
  H      -2.413777     -0.025540      5.560640
  H      -2.445776      2.560361      7.183123
  H      -1.091715      1.402463      7.108124
  C     -10.756912     -0.036668      6.391644
  C      -9.886947      1.109069      6.869554
  O     -10.162102      2.291371      6.661060
  N      -8.768047      0.699842      7.559226
  C      -7.729549      1.481046      8.085176
  C      -6.568474      0.811518      8.501833
  C      -5.503609      1.516491      9.046032
  C      -5.601179      2.895159      9.196325
  F      -4.529350      3.566801      9.687623
  C      -6.740401      3.597772      8.784772
  C      -6.841162      5.085827      8.925933
  O      -6.477942      5.671094      9.933325
  C      -7.343459      5.859648      7.690559
  C      -6.555001      5.390082      6.496470
  C      -7.179795      4.794631      5.385552
  C      -6.400842      4.149783      4.433325
  N      -5.068913      4.102475      4.539384
  C      -4.442579      4.702115      5.601011
  C      -5.161786      5.391678      6.585720
  C      -7.799670      2.873850      8.213105
  C       0.091231     -2.940695      6.752551
  C      -0.616262     -2.826114      5.420704
  O      -1.008321     -1.753585      4.956136
  N      -0.764259     -4.023363      4.757827
  C      -1.326759     -4.174929      3.467910
  C      -0.679981     -4.995960      2.534365
  C      -1.193608     -5.150135      1.249123
  C      -2.344053     -4.453445      0.904816
  F      -2.838692     -4.599996     -0.351429
  C      -3.031495     -3.651469      1.822582
  C      -4.302740     -2.935924      1.465441
  O      -5.276422     -3.007237      2.195042
  C      -4.269933     -2.001617      0.240113
  C      -4.159287     -0.622898      0.856478
  C      -5.314288      0.165032      1.016816
  C      -5.258584      1.298762      1.811580
  N      -4.134950      1.640893      2.446588
  C      -2.997317      0.894596      2.301336
  C      -2.957773     -0.222572      1.448611
  C      -2.519219     -3.534899      3.119364
  C      -8.035651     -6.211333     13.479892
  C      -7.532960     -6.653468     12.120983
  O      -7.138357     -7.792278     11.887524
  N      -7.567527     -5.649883     11.170010
  C      -7.181322     -5.695148      9.822878
  C      -6.771239     -6.877114      9.173942
  C      -6.408192     -6.835194      7.831274
  C      -6.445952     -5.635296      7.133076
  F      -6.088866     -5.664662      5.822015
  C      -6.851106     -4.436906      7.741575
  C      -6.926715     -3.095868      7.085264
  O      -7.417478     -2.146382      7.696567
  C      -6.374572     -2.918993      5.678724
  C      -6.313465     -1.481008      5.262114
  C      -7.410894     -0.844893      4.674247
  C      -7.292220      0.511940      4.374613
  N      -6.191792      1.238134      4.595496
  C      -5.113977      0.628651      5.145892
  C      -5.158129     -0.744703      5.484448
  C      -7.218279     -4.503707      9.095643
  H     -10.194819     -0.673183      5.692699
  H     -11.078095     -0.667938      7.232736
  H     -11.636872      0.369433      5.884454
  H      -8.614711     -0.307303      7.604467
  H      -6.499410     -0.268666      8.373666
  H      -4.601116      0.990593      9.350349
  H      -7.183725      6.924097      7.906132
  H      -8.420620      5.693205      7.542151
  H      -8.265155      4.779127      5.297518
  H      -6.845237      3.626545      3.589187
  H      -4.649056      5.800885      7.456687
  H      -8.695913      3.386514      7.875522
  H       1.107720     -3.341599      6.626475
  H       0.152385     -1.950114      7.213313
  H      -0.456026     -3.621791      7.419620
  H      -0.268086     -4.825741      5.137278
  H       0.243865     -5.507859      2.809613
  H      -0.707717     -5.791951      0.514771
  H      -3.420161     -2.233111     -0.410960
  H      -5.208999     -2.111337     -0.316286
  H      -6.255216     -0.129081      0.555166
  H      -6.129241      1.930554      1.974514
  H      -2.053174     -0.824996      1.369975
  H      -3.048227     -2.916770      3.841467
  H      -7.919878     -7.038845     14.185887
  H      -7.477876     -5.337405     13.846757
  H      -9.098274     -5.931949     13.423331
  H      -7.892973     -4.742779     11.494128
  H      -6.741095     -7.811090      9.728518
  H      -6.097626     -7.741255      7.310732
  H      -6.998806     -3.512586      4.989840
  H      -5.375324     -3.377692      5.631540
  H      -8.332419     -1.389677      4.463011
  H      -8.133537      1.052762      3.927693
  H      -4.286694     -1.250218      5.889922
  H      -7.538251     -3.572146      9.567213
  N      -2.610064      4.076419      2.822564
  N      -2.304120      4.905061      1.882434
  H      -2.085254      4.556927      0.946702
  H      -2.591339      5.882353      1.968698
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.542397000530
  N      -3.154516      4.378380      5.503387
  Mo     -3.229846      2.930406      4.036272
  N      -3.995571      1.433314      5.308896
  C      -2.935198      0.807722      6.105066
  C      -1.944599      1.870564      6.525283
  N      -1.397126      2.598319      5.326849
  C      -0.865010      3.934028      5.749387
  C      -2.025547      4.772208      6.295604
  C      -0.336470      1.747203      4.658671
  C      -0.704536      1.471333      3.202011
  N      -2.133279      1.385350      3.200463
  H      -1.793701      5.846132      6.184650
  H      -2.186352      4.591999      7.375000
  H      -0.440556      4.402921      4.852442
  H      -0.063973      3.795320      6.492699
  H      -0.227529      0.533621      2.870677
  H      -0.354538      2.291087      2.544188
  H      -0.315981      0.790175      5.190544
  H       0.640075      2.237181      4.758647
  H      -3.350783      0.350866      7.019569
  H      -2.419484      0.008780      5.543791
  H      -2.460504      2.598212      7.159129
  H      -1.104579      1.440896      7.093592
  C     -10.699683     -0.050351      6.444388
  C      -9.845480      1.110183      6.915103
  O     -10.142978      2.287935      6.711067
  N      -8.711800      0.719328      7.590899
  C      -7.677483      1.516275      8.099639
  C      -6.503360      0.863639      8.506619
  C      -5.438039      1.585245      9.027455
  C      -5.548190      2.963473      9.166977
  F      -4.475717      3.650252      9.633867
  C      -6.701476      3.649775      8.767080
  C      -6.817961      5.136558      8.901094
  O      -6.446504      5.732015      9.899740
  C      -7.344256      5.898565      7.668113
  C      -6.561147      5.422359      6.472983
  C      -7.189301      4.816964      5.369364
  C      -6.412050      4.170117      4.416959
  N      -5.079294      4.128766      4.517782
  C      -4.450428      4.734224      5.574221
  C      -5.168071      5.426989      6.557710
  C      -7.760905      2.909328      8.217023
  C       0.038386     -2.993552      6.866269
  C      -0.660526     -2.867038      5.531496
  O      -1.056640     -1.791164      5.078107
  N      -0.802018     -4.057673      4.855915
  C      -1.361535     -4.199635      3.563334
  C      -0.715919     -5.020797      2.629456
  C      -1.225304     -5.168659      1.341903
  C      -2.372253     -4.467052      0.996214
  F      -2.862699     -4.609275     -0.261986
  C      -3.058877     -3.663713      1.914062
  C      -4.326028     -2.941961      1.552697
  O      -5.295815     -2.996974      2.288746
  C      -4.295431     -2.040298      0.301483
  C      -4.178130     -0.645898      0.883358
  C      -5.330154      0.149288      1.026800
  C      -5.269970      1.299520      1.795717
  N      -4.145335      1.653066      2.422005
  C      -3.009596      0.900541      2.292195
  C      -2.973225     -0.234998      1.462420
  C      -2.549684     -3.552381      3.212239
  C      -8.006059     -6.325905     13.402435
  C      -7.510046     -6.746901     12.034509
  O      -7.125294     -7.884357     11.779168
  N      -7.539506     -5.725758     11.102228
  C      -7.159608     -5.748842      9.752830
  C      -6.759646     -6.920986      9.080377
  C      -6.405179     -6.857109      7.736280
  C      -6.441659     -5.644899      7.059520
  F      -6.096180     -5.653409      5.745172
  C      -6.836658     -4.455438      7.692031
  C      -6.916166     -3.103869      7.059018
  O      -7.408209     -2.167187      7.688834
  C      -6.370215     -2.902375      5.653996
  C      -6.317472     -1.459936      5.251732
  C      -7.421766     -0.827576      4.673294
  C      -7.314257      0.533953      4.386573
  N      -6.213952      1.263289      4.601621
  C      -5.128059      0.655204      5.138403
  C      -5.164349     -0.719920      5.469679
  C      -7.195344     -4.544519      9.047100
  H     -10.130980     -0.673390      5.738715
  H     -10.999806     -0.690172      7.286744
  H     -11.592319      0.339466      5.946807
  H      -8.544412     -0.285707      7.637732
  H      -6.424595     -0.217023      8.389688
  H      -4.525974      1.071974      9.322075
  H      -7.188306      6.964984      7.875623
  H      -8.421453      5.724287      7.530948
  H      -8.274855      4.799491      5.285227
  H      -6.857520      3.641672      3.576706
  H      -4.653711      5.843345      7.424171
  H      -8.666811      3.409303      7.886238
  H       1.057462     -3.388366      6.742906
  H       0.091818     -2.008132      7.338939
  H      -0.510421     -3.684950      7.521262
  H      -0.305864     -4.862657      5.229863
  H       0.204696     -5.537729      2.906048
  H      -0.739383     -5.810058      0.607325
  H      -3.448733     -2.291848     -0.345829
  H      -5.236718     -2.162093     -0.248435
  H      -6.272019     -0.150663      0.571020
  H      -6.137498      1.938617      1.943709
  H      -2.070847     -0.842056      1.396435
  H      -3.076985     -2.931913      3.933310
  H      -7.894187     -7.166597     14.093279
  H      -7.441986     -5.462227     13.783470
  H      -9.066984     -6.038866     13.353278
  H      -7.856363     -4.822376     11.444641
  H      -6.731153     -7.864992      9.617760
  H      -6.103525     -7.755489      7.197573
  H      -6.991394     -3.491524      4.958585
  H      -5.367826     -3.353124      5.597840
  H      -8.341636     -1.377220      4.465379
  H      -8.160890      1.074034      3.949032
  H      -4.287863     -1.224481      5.862194
  H      -7.509187     -3.620355      9.536821
  N      -2.622769      4.093218      2.794611
  N      -2.307390      4.899470      1.838555
  H      -2.096250      4.530691      0.909099
  H      -2.576811      5.883143      1.907510
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.542486078041
  N      -3.156449      4.367854      5.514652
  Mo     -3.236588      2.917696      4.050503
  N      -4.009355      1.422638      5.324245
  C      -2.953091      0.789410      6.116953
  C      -1.960897      1.847603      6.543132
  N      -1.408337      2.574683      5.347205
  C      -0.870642      3.907399      5.771490
  C      -2.027958      4.753517      6.311736
  C      -0.350797      1.718216      4.681141
  C      -0.717762      1.442363      3.224102
  N      -2.146890      1.362491      3.219561
  H      -1.788101      5.825775      6.201473
  H      -2.195300      4.574742      7.390489
  H      -0.439054      4.373313      4.876364
  H      -0.073789      3.764981      6.518657
  H      -0.243382      0.502443      2.895066
  H      -0.363328      2.259518      2.565304
  H      -0.335606      0.760652      5.213058
  H       0.628007      2.203649      4.782013
  H      -3.370854      0.327788      7.028077
  H      -2.439616     -0.007734      5.551342
  H      -2.475839      2.575689      7.177513
  H      -1.124105      1.413362      7.112774
  C     -10.763168      0.000595      6.456562
  C      -9.891166      1.146999      6.929018
  O     -10.208893      2.330015      6.795764
  N      -8.725031      0.735925      7.533599
  C      -7.675921      1.517416      8.034113
  C      -6.489884      0.854993      8.389612
  C      -5.412284      1.562666      8.906235
  C      -5.520206      2.936035      9.091932
  F      -4.437010      3.610958      9.552846
  C      -6.683512      3.630960      8.740139
  C      -6.802899      5.113622      8.909444
  O      -6.423442      5.691260      9.915430
  C      -7.337561      5.890385      7.690352
  C      -6.560093      5.421859      6.488571
  C      -7.191294      4.819922      5.385123
  C      -6.416154      4.171717      4.431045
  N      -5.083002      4.125319      4.529657
  C      -4.451687      4.728574      5.585893
  C      -5.166616      5.422925      6.569878
  C      -7.755316      2.905850      8.194716
  C       0.158897     -2.935045      6.790340
  C      -0.562273     -2.815785      5.466475
  O      -1.009331     -1.750505      5.036384
  N      -0.683705     -4.004799      4.784289
  C      -1.264929     -4.155269      3.502311
  C      -0.616236     -4.954481      2.551614
  C      -1.148379     -5.111485      1.274284
  C      -2.320840     -4.440445      0.955017
  F      -2.833349     -4.590897     -0.293451
  C      -3.009968     -3.658965      1.889459
  C      -4.299754     -2.965023      1.555331
  O      -5.255436     -3.043848      2.308309
  C      -4.306204     -2.050687      0.312247
  C      -4.195940     -0.660118      0.902501
  C      -5.351351      0.127634      1.058667
  C      -5.292057      1.272813      1.836037
  N      -4.164078      1.629244      2.455341
  C      -3.024828      0.884095      2.310718
  C      -2.989690     -0.246892      1.475706
  C      -2.477160     -3.538583      3.177750
  C      -8.075468     -6.310570     13.432575
  C      -7.565136     -6.733799     12.070494
  O      -7.171969     -7.870322     11.822765
  N      -7.592662     -5.716304     11.133914
  C      -7.202497     -5.742488      9.787423
  C      -6.793838     -6.915581      9.121503
  C      -6.430841     -6.854906      7.779512
  C      -6.467334     -5.645135      7.098209
  F      -6.114358     -5.657543      5.785939
  C      -6.870971     -4.454797      7.724054
  C      -6.954254     -3.106195      7.085354
  O      -7.460378     -2.171731      7.707725
  C      -6.390383     -2.904010      5.686891
  C      -6.339778     -1.462655      5.280864
  C      -7.445082     -0.828744      4.705970
  C      -7.337087      0.534003      4.421848
  N      -6.233381      1.261021      4.629469
  C      -5.144631      0.649068      5.155049
  C      -5.183569     -0.725016      5.490285
  C      -7.238062     -4.540691      9.077201
  H     -10.230330     -0.586726      5.694689
  H     -11.011578     -0.677604      7.285742
  H     -11.684493      0.403443      6.025971
  H      -8.547577     -0.268655      7.526673
  H      -6.415239     -0.222673      8.241006
  H      -4.492999      1.041359      9.162479
  H      -7.179260      6.955213      7.904760
  H      -8.415915      5.716829      7.560342
  H      -8.277125      4.805470      5.302191
  H      -6.865067      3.645584      3.591085
  H      -4.650004      5.837523      7.435938
  H      -8.668830      3.414613      7.899768
  H       1.189117     -3.292572      6.647403
  H       0.185158     -1.954449      7.275285
  H      -0.356232     -3.653246      7.444130
  H      -0.157762     -4.797666      5.143071
  H       0.323485     -5.447532      2.806943
  H      -0.660460     -5.736619      0.526959
  H      -3.465988     -2.285349     -0.349967
  H      -5.254393     -2.181064     -0.224040
  H      -6.294336     -0.174031      0.606147
  H      -6.161144      1.907091      1.994315
  H      -2.085160     -0.849947      1.400052
  H      -3.003674     -2.931524      3.911020
  H      -7.960767     -7.146616     14.128672
  H      -7.522639     -5.439437     13.813307
  H      -9.138845     -6.034333     13.373994
  H      -7.916082     -4.813021     11.470514
  H      -6.765435     -7.857781      9.662105
  H      -6.122868     -7.754174      7.245699
  H      -6.999901     -3.496379      4.984183
  H      -5.385446     -3.349834      5.643969
  H      -8.366567     -1.377251      4.501862
  H      -8.185146      1.076286      3.988964
  H      -4.306931     -1.231526      5.883073
  H      -7.559403     -3.616250      9.561663
  N      -2.621079      4.066851      2.801058
  N      -2.281635      4.840254      1.826523
  H      -2.090231      4.444103      0.903967
  H      -2.519610      5.833181      1.874318
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.542588281757
  N      -3.142314      4.364981      5.506045
  Mo     -3.228363      2.901915      4.055436
  N      -4.004874      1.415623      5.339539
  C      -2.946659      0.784257      6.131020
  C      -1.952700      1.843040      6.551191
  N      -1.399579      2.563499      5.350505
  C      -0.858777      3.897277      5.767739
  C      -2.013763      4.749534      6.303246
  C      -0.343340      1.702060      4.686556
  C      -0.720691      1.414024      3.234354
  N      -2.150225      1.330707      3.244367
  H      -1.769913      5.820436      6.188634
  H      -2.182831      4.575885      7.382552
  H      -0.426144      4.357414      4.870110
  H      -0.062221      3.756471      6.515485
  H      -0.247299      0.473283      2.906547
  H      -0.374087      2.227993      2.567645
  H      -0.322032      0.749653      5.228135
  H       0.634516      2.191294      4.777035
  H      -3.362716      0.329625      7.046560
  H      -2.434959     -0.017623      5.570022
  H      -2.465417      2.575693      7.182299
  H      -1.115833      1.410733      7.122135
  C     -10.818135      0.102978      6.400717
  C      -9.943600      1.239256      6.892571
  O     -10.228553      2.425903      6.722368
  N      -8.810870      0.814523      7.548367
  C      -7.760137      1.582092      8.067122
  C      -6.599245      0.898974      8.466597
  C      -5.516571      1.593167      8.990709
  C      -5.595713      2.971899      9.141058
  F      -4.504721      3.630576      9.607867
  C      -6.734286      3.686342      8.751588
  C      -6.813523      5.175942      8.887360
  O      -6.436381      5.761654      9.889229
  C      -7.319601      5.944892      7.650341
  C      -6.541335      5.449590      6.459485
  C      -7.173289      4.840580      5.360032
  C      -6.400621      4.173781      4.416902
  N      -5.068320      4.120379      4.520433
  C      -4.436864      4.730250      5.571551
  C      -5.148656      5.439779      6.546444
  C      -7.811588      2.975461      8.198591
  C       0.186822     -2.895934      6.762922
  C      -0.548584     -2.790919      5.445754
  O      -0.997550     -1.728727      5.008582
  N      -0.661649     -3.983485      4.768951
  C      -1.242365     -4.145131      3.487946
  C      -0.583136     -4.936340      2.537743
  C      -1.114186     -5.101666      1.260780
  C      -2.296246     -4.447141      0.941893
  F      -2.808330     -4.608776     -0.305417
  C      -2.996018     -3.675287      1.876524
  C      -4.296262     -2.999303      1.547893
  O      -5.249656     -3.095179      2.301264
  C      -4.313874     -2.067033      0.319961
  C      -4.207748     -0.683674      0.926709
  C      -5.364285      0.100563      1.095547
  C      -5.302017      1.243150      1.878156
  N      -4.170154      1.600166      2.491057
  C      -3.032095      0.855195      2.337779
  C      -3.000455     -0.272739      1.499339
  C      -2.463327     -3.546947      3.164247
  C      -7.994417     -6.400215     13.432771
  C      -7.517007     -6.812059     12.055341
  O      -7.151026     -7.952036     11.783330
  N      -7.541119     -5.779776     11.135124
  C      -7.177290     -5.792864      9.781249
  C      -6.803669     -6.963069      9.090150
  C      -6.466232     -6.888745      7.742331
  C      -6.494114     -5.668596      7.079576
  F      -6.167815     -5.667637      5.760425
  C      -6.862717     -4.480532      7.730785
  C      -6.935207     -3.121295      7.113386
  O      -7.406046     -2.186650      7.762037
  C      -6.398811     -2.907716      5.706753
  C      -6.343917     -1.463099      5.309980
  C      -7.451242     -0.823591      4.743660
  C      -7.335126      0.535219      4.447111
  N      -6.227063      1.256753      4.644077
  C      -5.141174      0.644347      5.174688
  C      -5.183804     -0.729093      5.514961
  C      -7.204085     -4.579965      9.089714
  H     -10.265626     -0.507952      5.671775
  H     -11.116122     -0.556142      7.228860
  H     -11.711362      0.517585      5.924554
  H      -8.653800     -0.193344      7.564230
  H      -6.546898     -0.183440      8.343454
  H      -4.613411      1.060023      9.280811
  H      -7.146374      7.009568      7.854156
  H      -8.399344      5.789063      7.510431
  H      -8.258734      4.835992      5.272622
  H      -6.849933      3.641819      3.580937
  H      -4.630269      5.861706      7.407914
  H      -8.705401      3.499026      7.871298
  H       1.217427     -3.249111      6.611909
  H       0.212437     -1.911343      7.239632
  H      -0.316485     -3.611566      7.428564
  H      -0.127681     -4.770328      5.129155
  H       0.363650     -5.415166      2.793729
  H      -0.618482     -5.720978      0.513806
  H      -3.475508     -2.286357     -0.349719
  H      -5.263590     -2.196225     -0.213850
  H      -6.309086     -0.198918      0.645386
  H      -6.171855      1.875228      2.044474
  H      -2.094900     -0.873010      1.415268
  H      -2.998043     -2.946688      3.897741
  H      -7.882468     -7.248661     14.114125
  H      -7.418587     -5.545226     13.815946
  H      -9.053299     -6.103525     13.398491
  H      -7.840330     -4.875607     11.491188
  H      -6.782097     -7.913588      9.616210
  H      -6.185509     -7.785353      7.189407
  H      -7.026811     -3.488628      5.010862
  H      -5.399620     -3.363433      5.637944
  H      -8.378265     -1.365931      4.549483
  H      -8.182091      1.079295      4.014664
  H      -4.307172     -1.235380      5.909018
  H      -7.498467     -3.657283      9.594051
  N      -2.601550      4.028666      2.791601
  N      -2.244651      4.771420      1.798683
  H      -2.081441      4.349351      0.881996
  H      -2.458578      5.770625      1.826614
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.542761731916
  N      -3.144297      4.373833      5.501413
  Mo     -3.218777      2.911836      4.050446
  N      -3.989753      1.415142      5.327288
  C      -2.930917      0.787156      6.119115
  C      -1.947145      1.851921      6.548181
  N      -1.393094      2.578662      5.351971
  C      -0.860203      3.913719      5.774491
  C      -2.021322      4.760029      6.305778
  C      -0.329920      1.722672      4.692024
  C      -0.699139      1.434676      3.238109
  N      -2.128689      1.347778      3.239760
  H      -1.780873      5.832119      6.195314
  H      -2.195868      4.582736      7.383659
  H      -0.424932      4.377513      4.879989
  H      -0.066911      3.774858      6.526077
  H      -0.221050      0.495892      2.911360
  H      -0.351086      2.250531      2.574440
  H      -0.305494      0.769750      5.232775
  H       0.644928      2.217069      4.786819
  H      -3.347098      0.326274      7.031168
  H      -2.411818     -0.008769      5.556788
  H      -2.468398      2.579113      7.178931
  H      -1.110266      1.423809      7.122198
  C     -10.854546      0.061232      6.460322
  C      -9.973413      1.200100      6.934276
  O     -10.261777      2.385777      6.762614
  N      -8.833615      0.778807      7.579905
  C      -7.778383      1.549326      8.084775
  C      -6.615748      0.867863      8.482701
  C      -5.529148      1.564645      8.995118
  C      -5.606463      2.944712      9.136280
  F      -4.512712      3.606010      9.594073
  C      -6.747036      3.657331      8.749336
  C      -6.827973      5.147511      8.883691
  O      -6.444078      5.734137      9.882295
  C      -7.335110      5.915918      7.646450
  C      -6.552342      5.428621      6.455248
  C      -7.178777      4.817406      5.354005
  C      -6.400154      4.160219      4.408881
  N      -5.067576      4.117653      4.512763
  C      -4.441808      4.729999      5.565767
  C      -5.159477      5.431483      6.541844
  C      -7.827324      2.943934      8.206025
  C       0.140284     -2.942783      6.781902
  C      -0.584841     -2.821059      5.460252
  O      -1.009739     -1.749492      5.022049
  N      -0.706152     -4.007888      4.775005
  C      -1.272506     -4.155429      3.485990
  C      -0.612928     -4.953515      2.541592
  C      -1.131017     -5.108256      1.258068
  C      -2.299473     -4.435947      0.926388
  F      -2.799538     -4.589482     -0.326834
  C      -2.998934     -3.655103      1.853766
  C      -4.285476     -2.959581      1.512120
  O      -5.249910     -3.044736      2.252871
  C      -4.278261     -2.027871      0.283759
  C      -4.168488     -0.645464      0.890419
  C      -5.318883      0.152167      1.038361
  C      -5.257060      1.295499      1.820577
  N      -4.133288      1.637438      2.456555
  C      -3.002371      0.877776      2.324039
  C      -2.967089     -0.247578      1.483126
  C      -2.480220     -3.538030      3.148648
  C      -7.977740     -6.366615     13.448619
  C      -7.510087     -6.784913     12.069717
  O      -7.155152     -7.928479     11.797996
  N      -7.528869     -5.753936     11.147891
  C      -7.171494     -5.772896      9.792369
  C      -6.809999     -6.947598      9.102295
  C      -6.477121     -6.878793      7.753050
  C      -6.498215     -5.659940      7.087679
  F      -6.174767     -5.663704      5.767899
  C      -6.855422     -4.467722      7.737551
  C      -6.920486     -3.109851      7.116491
  O      -7.380621     -2.168958      7.764459
  C      -6.390020     -2.904575      5.706772
  C      -6.333514     -1.461053      5.306578
  C      -7.446909     -0.815360      4.758990
  C      -7.328118      0.542160      4.459693
  N      -6.216040      1.259855      4.646668
  C      -5.126081      0.643619      5.163782
  C      -5.167782     -0.731592      5.497934
  C      -7.191606     -4.561348      9.098222
  H     -10.312716     -0.551771      5.725030
  H     -11.138733     -0.595533      7.295188
  H     -11.755377      0.473303      5.996445
  H      -8.676021     -0.229094      7.600560
  H      -6.565400     -0.215437      8.366699
  H      -4.624778      1.032555      9.284693
  H      -7.168277      6.981259      7.852563
  H      -8.413740      5.754370      7.504585
  H      -8.264216      4.804125      5.266354
  H      -6.844794      3.627155      3.571140
  H      -4.644606      5.856673      7.403850
  H      -8.723598      3.465598      7.882229
  H       1.166504     -3.310894      6.636052
  H       0.177599     -1.960766      7.263109
  H      -0.378122     -3.653535      7.441163
  H      -0.187578     -4.803933      5.137500
  H       0.323285     -5.447293      2.808033
  H      -0.635747     -5.733631      0.515803
  H      -3.432789     -2.255120     -0.374276
  H      -5.221581     -2.148689     -0.263288
  H      -6.259112     -0.137122      0.572141
  H      -6.122106      1.938063      1.970958
  H      -2.065906     -0.856129      1.412312
  H      -3.015172     -2.931903      3.877308
  H      -7.866761     -7.213797     14.131737
  H      -7.395376     -5.513595     13.826383
  H      -9.035253     -6.064443     13.419180
  H      -7.818248     -4.846411     11.503632
  H      -6.793163     -7.897059      9.630487
  H      -6.204696     -7.778655      7.201201
  H      -7.023930     -3.485033      5.015928
  H      -5.392911     -3.364526      5.634322
  H      -8.379233     -1.353276      4.578375
  H      -8.179124      1.090735      4.040857
  H      -4.288167     -1.242105      5.881095
  H      -7.476651     -3.635304      9.601815
  N      -2.591402      4.033075      2.782089
  N      -2.213311      4.737364      1.768999
  H      -2.054985      4.283265      0.866579
  H      -2.413843      5.739695      1.762389
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.543016966409
  N      -3.154458      4.393156      5.495624
  Mo     -3.229826      2.936626      4.040958
  N      -3.989719      1.424861      5.304963
  C      -2.925441      0.799463      6.092327
  C      -1.948440      1.869019      6.527432
  N      -1.399218      2.603237      5.333972
  C      -0.868713      3.937606      5.761489
  C      -2.030737      4.778233      6.299724
  C      -0.335542      1.753123      4.667421
  C      -0.708351      1.466891      3.214134
  N      -2.137710      1.377762      3.218308
  H      -1.793657      5.851480      6.194025
  H      -2.202855      4.595128      7.377004
  H      -0.437228      4.406794      4.867981
  H      -0.073074      3.796640      6.510126
  H      -0.230355      0.528248      2.886780
  H      -0.361865      2.283131      2.550223
  H      -0.306461      0.798907      5.204697
  H       0.637791      2.250735      4.759617
  H      -3.337687      0.328859      7.000649
  H      -2.399972      0.012397      5.524106
  H      -2.474671      2.590054      7.161368
  H      -1.109321      1.443015      7.099753
  C     -10.811002     -0.028844      6.544238
  C      -9.938956      1.121110      7.008742
  O     -10.251472      2.303049      6.855456
  N      -8.777244      0.713623      7.623287
  C      -7.722601      1.495942      8.109577
  C      -6.545293      0.827600      8.484807
  C      -5.456855      1.535385      8.977145
  C      -5.547312      2.914977      9.123966
  F      -4.453950      3.588679      9.564229
  C      -6.703809      3.614982      8.760230
  C      -6.807592      5.102297      8.911025
  O      -6.409974      5.686165      9.905962
  C      -7.340730      5.875955      7.687681
  C      -6.563873      5.409026      6.484928
  C      -7.193905      4.798708      5.385724
  C      -6.416822      4.158951      4.427873
  N      -5.082925      4.130202      4.519224
  C      -4.453834      4.740946      5.570935
  C      -5.170043      5.427907      6.558343
  C      -7.784520      2.889904      8.233354
  C       0.186085     -2.921956      6.783379
  C      -0.552845     -2.802796      5.469375
  O      -0.977301     -1.731535      5.030525
  N      -0.682002     -3.991243      4.788127
  C      -1.260845     -4.139890      3.504730
  C      -0.614151     -4.944610      2.557174
  C      -1.144922     -5.102102      1.279401
  C      -2.313711     -4.426257      0.956448
  F      -2.826592     -4.584233     -0.290911
  C      -3.000252     -3.637387      1.887154
  C      -4.287681     -2.938354      1.553497
  O      -5.243062     -3.013585      2.306705
  C      -4.295784     -2.027962      0.308179
  C      -4.185330     -0.635896      0.894451
  C      -5.337424      0.158541      1.045082
  C      -5.273990      1.307337      1.817929
  N      -4.147192      1.658192      2.443323
  C      -3.013619      0.902760      2.307580
  C      -2.980029     -0.227771      1.472345
  C      -2.468569     -3.517608      3.176451
  C      -8.111683     -6.303599     13.415274
  C      -7.610198     -6.733111     12.051876
  O      -7.245812     -7.877934     11.799102
  N      -7.610281     -5.710737     11.120344
  C      -7.221655     -5.740931      9.773635
  C      -6.840004     -6.920459      9.103063
  C      -6.476305     -6.862918      7.761231
  C      -6.487095     -5.650355      7.084128
  F      -6.132796     -5.664512      5.772459
  C      -6.864728     -4.453901      7.714295
  C      -6.925020     -3.103325      7.077684
  O      -7.412224     -2.159510      7.702526
  C      -6.361669     -2.907828      5.680001
  C      -6.311600     -1.467399      5.271551
  C      -7.427719     -0.830019      4.719610
  C      -7.318384      0.528722      4.423000
  N      -6.212796      1.254640      4.618699
  C      -5.120081      0.645069      5.138016
  C      -5.151605     -0.731213      5.465305
  C      -7.231208     -4.536141      9.067784
  H     -10.275754     -0.620608      5.786944
  H     -11.059305     -0.702569      7.377004
  H     -11.731647      0.370549      6.109309
  H      -8.606766     -0.292335      7.637211
  H      -6.484961     -0.254551      8.364521
  H      -4.542852      1.010993      9.248030
  H      -7.184512      6.941124      7.902030
  H      -8.418691      5.701570      7.557128
  H      -8.279946      4.773737      5.308518
  H      -6.863059      3.627068      3.590252
  H      -4.652451      5.852555      7.418836
  H      -8.693450      3.401061      7.928439
  H       1.209845     -3.293026      6.628213
  H       0.230937     -1.938691      7.261367
  H      -0.327808     -3.629674      7.449241
  H      -0.161710     -4.787458      5.147848
  H       0.322489     -5.441637      2.816007
  H      -0.659496     -5.732503      0.534945
  H      -3.456198     -2.263253     -0.354254
  H      -5.243896     -2.160837     -0.227418
  H      -6.280549     -0.138886      0.590072
  H      -6.140942      1.946038      1.972151
  H      -2.077602     -0.834164      1.399893
  H      -2.992528     -2.905018      3.907211
  H      -8.009207     -7.142159     14.110227
  H      -7.545755     -5.441174     13.796524
  H      -9.170868     -6.011409     13.358236
  H      -7.909793     -4.800820     11.461282
  H      -6.831197     -7.864901      9.640355
  H      -6.187610     -7.766692      7.224303
  H      -6.971759     -3.500887      4.978373
  H      -5.357852     -3.356617      5.636454
  H      -8.355277     -1.375123      4.535560
  H      -8.171603      1.072238      4.002277
  H      -4.269936     -1.236872      5.848007
  H      -7.532737     -3.606992      9.555777
  N      -2.604582      4.051582      2.765254
  N      -2.194301      4.687774      1.720624
  H      -2.045426      4.180999      0.844954
  H      -2.364496      5.693599      1.657349
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.543232527294
  N      -3.162206      4.414606      5.489283
  Mo     -3.240212      2.954422      4.040453
  N      -3.992808      1.433873      5.298586
  C      -2.925908      0.811567      6.084354
  C      -1.956094      1.886157      6.524139
  N      -1.408120      2.621550      5.331255
  C      -0.877341      3.955922      5.758491
  C      -2.039050      4.797772      6.295385
  C      -0.344505      1.771309      4.664780
  C      -0.720325      1.479411      3.213377
  N      -2.150043      1.390172      3.218927
  H      -1.800807      5.870717      6.189947
  H      -2.213302      4.614810      7.372307
  H      -0.445335      4.424616      4.864984
  H      -0.082141      3.814294      6.507421
  H      -0.243431      0.538794      2.890056
  H      -0.373460      2.292219      2.545715
  H      -0.312685      0.819112      5.204973
  H       0.627956      2.271219      4.752387
  H      -3.336869      0.335362      6.990018
  H      -2.394129      0.030276      5.514592
  H      -2.487491      2.604696      7.156751
  H      -1.116796      1.463494      7.098732
  C     -10.798462     -0.045474      6.569332
  C      -9.932181      1.106238      7.040962
  O     -10.257095      2.287221      6.907982
  N      -8.759463      0.700972      7.635546
  C      -7.703514      1.484700      8.115750
  C      -6.521452      0.818236      8.479096
  C      -5.429037      1.527268      8.960361
  C      -5.520496      2.906844      9.110133
  F      -4.423681      3.582343      9.538746
  C      -6.682493      3.605096      8.759708
  C      -6.790951      5.091392      8.918642
  O      -6.390102      5.671791      9.914327
  C      -7.342650      5.869399      7.705846
  C      -6.571128      5.412461      6.496326
  C      -7.203902      4.799179      5.400703
  C      -6.428300      4.166382      4.437263
  N      -5.093715      4.145983      4.521275
  C      -4.462595      4.758607      5.569817
  C      -5.177026      5.440339      6.561737
  C      -7.766674      2.878446      8.242084
  C       0.200286     -2.902372      6.788770
  C      -0.542323     -2.785653      5.476829
  O      -0.973199     -1.716245      5.039949
  N      -0.671868     -3.975000      4.797261
  C      -1.257061     -4.125963      3.516926
  C      -0.614404     -4.932130      2.567980
  C      -1.150353     -5.091775      1.292801
  C      -2.320968     -4.417251      0.973911
  F      -2.838682     -4.578552     -0.270960
  C      -3.003800     -3.626536      1.906134
  C      -4.293209     -2.928826      1.575626
  O      -5.242610     -2.998038      2.336631
  C      -4.308656     -2.026830      0.323756
  C      -4.198736     -0.630869      0.902618
  C      -5.351257      0.162948      1.053189
  C      -5.287201      1.314227      1.821468
  N      -4.159540      1.669192      2.442848
  C      -3.025333      0.914158      2.308448
  C      -2.992314     -0.219290      1.476030
  C      -2.466377     -3.504424      3.192865
  C      -8.149593     -6.309665     13.394755
  C      -7.639592     -6.738393     12.034335
  O      -7.276281     -7.883668     11.782365
  N      -7.631223     -5.714797     11.104202
  C      -7.234773     -5.744117      9.759782
  C      -6.850489     -6.923324      9.090267
  C      -6.478686     -6.864870      7.750678
  C      -6.484295     -5.651594      7.074736
  F      -6.121432     -5.664307      5.765461
  C      -6.865367     -4.455623      7.703704
  C      -6.924348     -3.105472      7.066741
  O      -7.418732     -2.162634      7.688296
  C      -6.347836     -2.907442      5.675251
  C      -6.303463     -1.467135      5.266999
  C      -7.424362     -0.833131      4.720708
  C      -7.320832      0.526215      4.424690
  N      -6.216636      1.255511      4.617269
  C      -5.119818      0.648890      5.131677
  C      -5.144807     -0.728105      5.454575
  C      -7.239605     -4.538738      9.054967
  H     -10.266868     -0.615703      5.793043
  H     -11.025321     -0.738304      7.392457
  H     -11.730305      0.350230      6.155598
  H      -8.584153     -0.304249      7.640173
  H      -6.460668     -0.263506      8.356120
  H      -4.511826      1.003563      9.220588
  H      -7.191383      6.934113      7.925285
  H      -8.420402      5.688223      7.583525
  H      -8.290204      4.767330      5.330292
  H      -6.875557      3.632464      3.601532
  H      -4.657401      5.867338      7.419715
  H      -8.679931      3.387733      7.946853
  H       1.225163     -3.269015      6.630851
  H       0.242241     -1.919323      7.267440
  H      -0.309203     -3.612895      7.454980
  H      -0.148366     -4.769869      5.155316
  H       0.323836     -5.428010      2.823179
  H      -0.667635     -5.722809      0.547177
  H      -3.471245     -2.264569     -0.340372
  H      -5.258458     -2.165300     -0.207256
  H      -6.295096     -0.136859      0.601303
  H      -6.154554      1.952119      1.975727
  H      -2.089697     -0.825384      1.404176
  H      -2.986342     -2.889630      3.924422
  H      -8.047054     -7.146983     14.091171
  H      -7.590216     -5.443970     13.778126
  H      -9.209919     -6.022919     13.331515
  H      -7.930097     -4.804564     11.444809
  H      -6.845511     -7.868337      9.626611
  H      -6.187523     -7.768357      7.214649
  H      -6.945665     -3.505037      4.966853
  H      -5.340373     -3.348969      5.642279
  H      -8.350968     -1.381496      4.540872
  H      -8.176680      1.067332      4.006367
  H      -4.259801     -1.231574      5.830866
  H      -7.544144     -3.610065      9.541944
  N      -2.601286      4.045206      2.749884
  N      -2.131199      4.567027      1.667747
  H      -2.011199      3.982785      0.836760
  H      -2.240744      5.572221      1.519323
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.543451225064
  N      -3.175918      4.444887      5.472230
  Mo     -3.260672      2.972584      4.039409
  N      -3.998284      1.449123      5.303744
  C      -2.928628      0.834972      6.091197
  C      -1.966889      1.918721      6.525882
  N      -1.423350      2.647031      5.327349
  C      -0.891467      3.984024      5.744228
  C      -2.051865      4.830141      6.276593
  C      -0.360406      1.793319      4.664287
  C      -0.739927      1.488813      3.216535
  N      -2.170093      1.400971      3.224856
  H      -1.812179      5.902069      6.164885
  H      -2.227031      4.653325      7.354323
  H      -0.460780      4.446593      4.846886
  H      -0.095269      3.847172      6.493007
  H      -0.264926      0.544617      2.900912
  H      -0.391900      2.294686      2.541714
  H      -0.323284      0.846224      5.212600
  H       0.610820      2.297012      4.743385
  H      -3.337357      0.359901      6.998362
  H      -2.390995      0.054853      5.525630
  H      -2.503614      2.638657      7.152502
  H      -1.125687      1.505266      7.104430
  C     -10.783332     -0.046919      6.613269
  C      -9.919511      1.109026      7.079916
  O     -10.252256      2.288264      6.952682
  N      -8.737169      0.709879      7.659580
  C      -7.677434      1.499239      8.122804
  C      -6.484050      0.840344      8.461530
  C      -5.386877      1.556481      8.920704
  C      -5.485045      2.935297      9.073708
  F      -4.383638      3.618320      9.477994
  C      -6.659042      3.626124      8.748605
  C      -6.774993      5.111336      8.914597
  O      -6.357829      5.690743      9.903989
  C      -7.344636      5.890830      7.710943
  C      -6.580918      5.437126      6.495583
  C      -7.219087      4.814557      5.408515
  C      -6.447726      4.180864      4.442291
  N      -5.112657      4.166749      4.517152
  C      -4.476793      4.787337      5.557961
  C      -5.186350      5.472193      6.550711
  C      -7.748144      2.892312      8.252140
  C       0.224980     -2.907480      6.796733
  C      -0.525860     -2.788321      5.489686
  O      -0.986933     -1.723650      5.072599
  N      -0.635534     -3.971079      4.795402
  C      -1.228262     -4.120081      3.518689
  C      -0.583255     -4.914196      2.560893
  C      -1.125016     -5.071328      1.288085
  C      -2.304251     -4.406729      0.980149
  F      -2.826509     -4.564617     -0.263282
  C      -2.989261     -3.628326      1.920901
  C      -4.286898     -2.940783      1.601557
  O      -5.228328     -3.016454      2.371686
  C      -4.321354     -2.039045      0.350156
  C      -4.218128     -0.641016      0.926329
  C      -5.374154      0.147456      1.078642
  C      -5.312727      1.303039      1.840332
  N      -4.183408      1.669171      2.452444
  C      -3.045976      0.917708      2.319392
  C      -3.011609     -0.220858      1.493231
  C      -2.445588     -3.508690      3.205480
  C      -8.205040     -6.369401     13.364335
  C      -7.690486     -6.787428     12.002267
  O      -7.341549     -7.934396     11.738038
  N      -7.661275     -5.752354     11.085424
  C      -7.257186     -5.770610      9.743011
  C      -6.879342     -6.945878      9.063072
  C      -6.498180     -6.876079      7.726651
  C      -6.488402     -5.655445      7.064045
  F      -6.114670     -5.656699      5.757812
  C      -6.863431     -4.463152      7.703478
  C      -6.908008     -3.105917      7.080416
  O      -7.392338     -2.164284      7.711625
  C      -6.338761     -2.902436      5.686731
  C      -6.299475     -1.461064      5.281232
  C      -7.423813     -0.829923      4.738702
  C      -7.324189      0.528496      4.437956
  N      -6.221129      1.260642      4.625425
  C      -5.121860      0.657919      5.139441
  C      -5.141068     -0.719228      5.461151
  C      -7.246764     -4.557645      9.051390
  H     -10.258862     -0.606520      5.824287
  H     -10.991550     -0.748306      7.434086
  H     -11.724659      0.343670      6.216611
  H      -8.558646     -0.294433      7.664963
  H      -6.416239     -0.240492      8.333213
  H      -4.460172      1.039827      9.159848
  H      -7.195739      6.955608      7.931229
  H      -8.422463      5.704311      7.598082
  H      -8.305735      4.775645      5.347687
  H      -6.898525      3.639771      3.613049
  H      -4.662534      5.905828      7.402733
  H      -8.671360      3.394971      7.976892
  H       1.257855     -3.245927      6.628457
  H       0.244643     -1.931504      7.291019
  H      -0.263675     -3.641086      7.453530
  H      -0.094633     -4.759930      5.140681
  H       0.361621     -5.401952      2.807263
  H      -0.640146     -5.692412      0.535524
  H      -3.488470     -2.269883     -0.322224
  H      -5.274746     -2.185804     -0.172117
  H      -6.318459     -0.159276      0.632392
  H      -6.182944      1.936937      1.995026
  H      -2.106161     -0.822582      1.420468
  H      -2.967033     -2.903422      3.943615
  H      -8.113231     -7.215047     14.052148
  H      -7.641566     -5.512187     13.760520
  H      -9.262834     -6.074014     13.297905
  H      -7.950645     -4.842565     11.435245
  H      -6.886412     -7.896741      9.589009
  H      -6.210791     -7.776098      7.182808
  H      -6.936968     -3.500037      4.978731
  H      -5.330275     -3.341484      5.648172
  H      -8.349990     -1.380623      4.563352
  H      -8.180890      1.065541      4.016235
  H      -4.252080     -1.220564      5.830328
  H      -7.546196     -3.631648      9.546654
  N      -2.601823      4.027291      2.728168
  N      -2.076917      4.422725      1.616597
  H      -1.997381      3.764244      0.837040
  H      -2.126698      5.415412      1.378833
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.543699414196
  N      -3.188354      4.449062      5.459854
  Mo     -3.281392      2.967985      4.041400
  N      -4.016266      1.451482      5.315023
  C      -2.950751      0.836455      6.108878
  C      -1.990847      1.924430      6.537725
  N      -1.444024      2.642050      5.335052
  C      -0.906539      3.979540      5.742312
  C      -2.064162      4.834371      6.264855
  C      -0.382313      1.781301      4.680421
  C      -0.753131      1.470349      3.232052
  N      -2.183923      1.393433      3.227830
  H      -1.819225      5.904333      6.146681
  H      -2.244878      4.665216      7.342735
  H      -0.471757      4.433021      4.842324
  H      -0.112843      3.846158      6.494428
  H      -0.282943      0.520139      2.927146
  H      -0.390511      2.267680      2.555763
  H      -0.349323      0.837733      5.234165
  H       0.590217      2.282429      4.761019
  H      -3.364142      0.365549      7.016122
  H      -2.412704      0.052513      5.549482
  H      -2.533064      2.648402      7.154675
  H      -1.150935      1.518267      7.123450
  C     -10.717539     -0.057039      6.603523
  C      -9.858650      1.104494      7.065965
  O     -10.191472      2.281972      6.926204
  N      -8.681986      0.713161      7.663343
  C      -7.625800      1.509230      8.125505
  C      -6.428109      0.859733      8.463123
  C      -5.337469      1.584098      8.925173
  C      -5.445999      2.961813      9.078864
  F      -4.350335      3.653710      9.483625
  C      -6.624553      3.643700      8.750986
  C      -6.752173      5.127183      8.914849
  O      -6.348730      5.710956      9.907414
  C      -7.346821      5.896891      7.718010
  C      -6.588594      5.444610      6.498695
  C      -7.232748      4.812491      5.420675
  C      -6.466967      4.178170      4.450248
  N      -5.131538      4.167721      4.514499
  C      -4.488798      4.794818      5.550362
  C      -5.192924      5.483781      6.544174
  C      -7.707976      2.901122      8.255188
  C       0.285207     -2.859255      6.750212
  C      -0.483332     -2.755666      5.452016
  O      -0.994178     -1.707233      5.052842
  N      -0.563940     -3.937728      4.751951
  C      -1.175050     -4.102896      3.486929
  C      -0.533326     -4.893766      2.523616
  C      -1.089061     -5.061696      1.258544
  C      -2.279433     -4.411417      0.962776
  F      -2.813154     -4.575060     -0.275121
  C      -2.961986     -3.639402      1.909953
  C      -4.268353     -2.963654      1.602554
  O      -5.200358     -3.044959      2.384124
  C      -4.322330     -2.058382      0.354439
  C      -4.225239     -0.660610      0.933647
  C      -5.385821      0.119986      1.090097
  C      -5.330490      1.273998      1.853340
  N      -4.200835      1.649786      2.458854
  C      -3.057491      0.906043      2.323344
  C      -3.019632     -0.233837      1.497694
  C      -2.404534     -3.508765      3.187405
  C      -8.273436     -6.396711     13.361997
  C      -7.755405     -6.808674     11.999366
  O      -7.417061     -7.957177     11.727777
  N      -7.710090     -5.766637     11.091107
  C      -7.299891     -5.778813      9.750200
  C      -6.921771     -6.951465      9.065981
  C      -6.532498     -6.875284      7.732176
  C      -6.514829     -5.650884      7.076504
  F      -6.130549     -5.646526      5.773288
  C      -6.891188     -4.461109      7.720048
  C      -6.928801     -3.099426      7.105226
  O      -7.389766     -2.155920      7.749615
  C      -6.369059     -2.893960      5.707132
  C      -6.327787     -1.452322      5.301489
  C      -7.449561     -0.818157      4.758315
  C      -7.347743      0.540304      4.456759
  N      -6.241605      1.269628      4.639787
  C      -5.142857      0.662480      5.150306
  C      -5.165558     -0.713747      5.473693
  C      -7.282219     -4.562204      9.065229
  H     -10.190365     -0.618735      5.817914
  H     -10.925630     -0.755182      7.427240
  H     -11.659297      0.328373      6.202772
  H      -8.506570     -0.290706      7.686520
  H      -6.348588     -0.219811      8.330673
  H      -4.407573      1.074818      9.162880
  H      -7.206802      6.963868      7.932476
  H      -8.423269      5.696031      7.616356
  H      -8.319702      4.767149      5.369765
  H      -6.923319      3.631083      3.627800
  H      -4.665249      5.921464      7.391633
  H      -8.635130      3.396620      7.979661
  H       1.328673     -3.154727      6.567157
  H       0.271767     -1.888663      7.255198
  H      -0.167624     -3.618667      7.403454
  H       0.006854     -4.710262      5.085816
  H       0.421049     -5.368772      2.758382
  H      -0.605675     -5.678411      0.501376
  H      -3.495123     -2.280316     -0.328158
  H      -5.280146     -2.210626     -0.158245
  H      -6.329629     -0.193405      0.647378
  H      -6.204671      1.901046      2.011639
  H      -2.111128     -0.830909      1.423535
  H      -2.923558     -2.906945      3.929180
  H      -8.188778     -7.247305     14.044651
  H      -7.707460     -5.544895     13.766200
  H      -9.329576     -6.095906     13.292898
  H      -7.993775     -4.857023     11.445954
  H      -6.935319     -7.905292      9.586454
  H      -6.243546     -7.772908      7.185177
  H      -6.971841     -3.489888      5.001859
  H      -5.361010     -3.333788      5.662538
  H      -8.377348     -1.367030      4.584286
  H      -8.201971      1.077543      4.030088
  H      -4.275618     -1.218894      5.835111
  H      -7.581347     -3.637861      9.564013
  N      -2.602870      4.003008      2.724199
  N      -2.081242      4.384437      1.603188
  H      -2.010763      3.716836      0.829473
  H      -2.134382      5.373405      1.351465
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.543944815315
  N      -3.185683      4.472622      5.437426
  Mo     -3.285941      2.976702      4.039137
  N      -4.006836      1.466872      5.328540
  C      -2.935285      0.859402      6.120900
  C      -1.979094      1.955644      6.538027
  N      -1.439682      2.664383      5.326632
  C      -0.903180      4.006781      5.718897
  C      -2.060054      4.864045      6.237699
  C      -0.377982      1.800177      4.675143
  C      -0.754032      1.472768      3.231300
  N      -2.184948      1.397000      3.233939
  H      -1.816354      5.933435      6.112203
  H      -2.239641      4.701107      7.316640
  H      -0.472539      4.452490      4.813058
  H      -0.106644      3.883083      6.469676
  H      -0.285769      0.519424      2.933516
  H      -0.392125      2.262660      2.546214
  H      -0.335728      0.863233      5.240257
  H       0.592619      2.306828      4.745545
  H      -3.344088      0.393029      7.032486
  H      -2.396506      0.072514      5.565760
  H      -2.524260      2.682179      7.149292
  H      -1.134563      1.560765      7.124900
  C     -10.727773     -0.011457      6.566044
  C      -9.863189      1.143883      7.032275
  O     -10.177960      2.323742      6.871989
  N      -8.699876      0.744616      7.650497
  C      -7.640856      1.534276      8.118954
  C      -6.446927      0.878567      8.458130
  C      -5.356639      1.597702      8.930289
  C      -5.461231      2.975050      9.086766
  F      -4.364470      3.662373      9.497464
  C      -6.635369      3.662508      8.756551
  C      -6.752446      5.147555      8.917516
  O      -6.340012      5.729667      9.907219
  C      -7.337278      5.919353      7.716750
  C      -6.582347      5.463148      6.495647
  C      -7.231309      4.825563      5.423624
  C      -6.470692      4.184148      4.453477
  N      -5.135233      4.176140      4.509813
  C      -4.487985      4.812329      5.537304
  C      -5.185938      5.506776      6.531369
  C      -7.720364      2.925642      8.256260
  C       0.296836     -2.853503      6.752555
  C      -0.492333     -2.753696      5.466206
  O      -1.003299     -1.704300      5.068796
  N      -0.576228     -3.936148      4.767091
  C      -1.196853     -4.108309      3.508211
  C      -0.566411     -4.913653      2.548801
  C      -1.130815     -5.089646      1.288553
  C      -2.318217     -4.433427      0.993045
  F      -2.860754     -4.604629     -0.240164
  C      -2.990293     -3.649519      1.937204
  C      -4.293542     -2.967400      1.635144
  O      -5.224987     -3.044509      2.418384
  C      -4.348982     -2.062646      0.388233
  C      -4.243429     -0.664158      0.961842
  C      -5.399752      0.123864      1.115329
  C      -5.336404      1.283713      1.870082
  N      -4.203264      1.656864      2.471587
  C      -3.064299      0.904317      2.339579
  C      -3.034760     -0.240382      1.520741
  C      -2.424272     -3.509551      3.209989
  C      -8.299257     -6.474419     13.328520
  C      -7.772088     -6.874020     11.965643
  O      -7.447466     -8.023489     11.681351
  N      -7.702545     -5.820016     11.072886
  C      -7.280979     -5.819621      9.735413
  C      -6.905035     -6.986907      9.040740
  C      -6.503976     -6.897658      7.711346
  C      -6.472483     -5.665975      7.070071
  F      -6.076958     -5.650180      5.770305
  C      -6.845170     -4.480805      7.724473
  C      -6.866943     -3.110322      7.127127
  O      -7.313854     -2.169662      7.784909
  C      -6.326518     -2.896903      5.722072
  C      -6.296338     -1.453657      5.320367
  C      -7.422502     -0.827140      4.777469
  C      -7.330560      0.531276      4.473158
  N      -6.229667      1.268333      4.652717
  C      -5.127264      0.669670      5.164828
  C      -5.139753     -0.705437      5.493117
  C      -7.248292     -4.595184      9.065073
  H     -10.198870     -0.583612      5.789428
  H     -10.953151     -0.702229      7.391374
  H     -11.660791      0.381963      6.152499
  H      -8.532801     -0.260446      7.679637
  H      -6.369334     -0.200971      8.322400
  H      -4.427910      1.086186      9.172121
  H      -7.192487      6.986028      7.930142
  H      -8.414378      5.723746      7.612882
  H      -8.318426      4.778583      5.379121
  H      -6.931428      3.632017      3.636932
  H      -4.652993      5.952090      7.371642
  H      -8.644318      3.425594      7.978765
  H       1.337871     -3.147131      6.552998
  H       0.289188     -1.881887      7.255655
  H      -0.143293     -3.612273      7.415166
  H      -0.001285     -4.706892      5.097928
  H       0.385292     -5.394045      2.783442
  H      -0.656727     -5.717748      0.534836
  H      -3.527052     -2.288242     -0.299804
  H      -5.310422     -2.211221     -0.119017
  H      -6.346191     -0.187321      0.676579
  H      -6.206989      1.917294      2.024851
  H      -2.129208     -0.842138      1.447824
  H      -2.936648     -2.898700      3.949361
  H      -8.228936     -7.334501     14.000865
  H      -7.729136     -5.633276     13.748949
  H      -9.351891     -6.162848     13.253723
  H      -7.978965     -4.911729     11.436817
  H      -6.930630     -7.946674      9.549628
  H      -6.216176     -7.790747      7.156341
  H      -6.934982     -3.492994      5.022145
  H      -5.317495     -3.333203      5.663029
  H      -8.347239     -1.381360      4.606075
  H      -8.189462      1.061093      4.046522
  H      -4.244577     -1.202536      5.855644
  H      -7.544105     -3.674421      9.572344
  N      -2.608649      3.988758      2.703304
  N      -2.083962      4.318408      1.565936
  H      -2.065482      3.629268      0.807841
  H      -2.115598      5.300370      1.285146
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.544093925118
  N      -3.197394      4.470084      5.426874
  Mo     -3.293009      2.969078      4.037841
  N      -4.031387      1.464134      5.319055
  C      -2.963019      0.851013      6.115640
  C      -2.007785      1.947932      6.544600
  N      -1.455071      2.657370      5.338821
  C      -0.919436      4.000079      5.732282
  C      -2.078507      4.861945      6.236459
  C      -0.387438      1.791288      4.698857
  C      -0.747062      1.461583      3.250867
  N      -2.177276      1.392900      3.236730
  H      -1.831674      5.930557      6.111104
  H      -2.270495      4.701239      7.313605
  H      -0.478386      4.440891      4.829099
  H      -0.130917      3.878702      6.491822
  H      -0.280803      0.504906      2.960822
  H      -0.370976      2.247084      2.568235
  H      -0.349794      0.854881      5.266265
  H       0.582384      2.298168      4.779052
  H      -3.380163      0.381489      7.021327
  H      -2.421756      0.064943      5.561812
  H      -2.561500      2.673058      7.149953
  H      -1.168649      1.554382      7.139965
  C     -10.708938     -0.041402      6.669297
  C      -9.835868      1.124489      7.089108
  O     -10.140777      2.299326      6.879292
  N      -8.679472      0.741879      7.730846
  C      -7.620160      1.545613      8.174994
  C      -6.418329      0.905816      8.516917
  C      -5.332852      1.642644      8.974750
  C      -5.450111      3.021036      9.110437
  F      -4.359568      3.725124      9.508814
  C      -6.632180      3.692430      8.775276
  C      -6.764164      5.178170      8.915120
  O      -6.334297      5.780732      9.885081
  C      -7.352086      5.925969      7.700612
  C      -6.594858      5.453880      6.486183
  C      -7.243018      4.808381      5.418415
  C      -6.481751      4.166335      4.448715
  N      -5.146261      4.165195      4.501524
  C      -4.500442      4.806983      5.527092
  C      -5.198356      5.502090      6.520066
  C      -7.712316      2.937870      8.292011
  C       0.361772     -2.855097      6.717093
  C      -0.448970     -2.752721      5.444281
  O      -0.990211     -1.709093      5.072409
  N      -0.502926     -3.921933      4.720227
  C      -1.128941     -4.094292      3.464890
  C      -0.496639     -4.894568      2.501841
  C      -1.064633     -5.074215      1.243810
  C      -2.258390     -4.427335      0.953032
  F      -2.805159     -4.602193     -0.277853
  C      -2.933169     -3.651069      1.901077
  C      -4.243283     -2.979442      1.607182
  O      -5.173438     -3.072039      2.390537
  C      -4.310906     -2.066182      0.368255
  C      -4.216558     -0.670859      0.950800
  C      -5.377349      0.111506      1.101456
  C      -5.322531      1.268753      1.861640
  N      -4.194413      1.644194      2.471539
  C      -3.050977      0.896542      2.341632
  C      -3.013431     -0.244779      1.518195
  C      -2.362791     -3.505524      3.171668
  C      -8.338678     -6.463425     13.325474
  C      -7.830800     -6.866955     11.956447
  O      -7.543340     -8.023573     11.660976
  N      -7.732110     -5.807846     11.072585
  C      -7.319655     -5.809242      9.732225
  C      -6.969985     -6.980100      9.029749
  C      -6.576125     -6.891770      7.698194
  C      -6.527103     -5.658055      7.061843
  F      -6.139073     -5.644667      5.759809
  C      -6.872846     -4.469002      7.724207
  C      -6.873628     -3.094483      7.134784
  O      -7.268183     -2.145042      7.813045
  C      -6.367986     -2.888144      5.715474
  C      -6.332784     -1.446261      5.310319
  C      -7.458928     -0.814593      4.774449
  C      -7.363873      0.545007      4.472285
  N      -6.258746      1.277772      4.647191
  C      -5.155828      0.672404      5.150290
  C      -5.172680     -0.702157      5.477645
  C      -7.267853     -4.582502      9.067420
  H     -10.187667     -0.644565      5.911598
  H     -10.935405     -0.699963      7.520234
  H     -11.641414      0.342826      6.245671
  H      -8.515266     -0.262517      7.793713
  H      -6.329545     -0.175008      8.399677
  H      -4.398034      1.143401      9.222839
  H      -7.212683      6.996983      7.895365
  H      -8.427874      5.723198      7.599001
  H      -8.330059      4.759228      5.374366
  H      -6.942312      3.611912      3.633668
  H      -4.665799      5.954881      7.356640
  H      -8.642063      3.425079      8.012128
  H       1.408162     -3.112333      6.496213
  H       0.331963     -1.894746      7.240589
  H      -0.045064     -3.640271      7.370087
  H       0.096065     -4.681631      5.033558
  H       0.458798     -5.369479      2.732605
  H      -0.589122     -5.699059      0.488261
  H      -3.489467     -2.278246     -0.324760
  H      -5.272642     -2.219705     -0.137218
  H      -6.320001     -0.201647      0.655993
  H      -6.196333      1.898493      2.014799
  H      -2.104597     -0.841745      1.446380
  H      -2.877303     -2.898839      3.913277
  H      -8.287256     -7.330168     13.990961
  H      -7.743583     -5.641083     13.748476
  H      -9.383110     -6.123465     13.259811
  H      -7.981379     -4.894913     11.444489
  H      -7.010517     -7.941613      9.534348
  H      -6.307393     -7.787182      7.137400
  H      -6.999047     -3.479305      5.032030
  H      -5.364902     -3.334339      5.632824
  H      -8.387238     -1.364839      4.609006
  H      -8.225010      1.079671      4.056378
  H      -4.277326     -1.202434      5.837157
  H      -7.541566     -3.658531      9.581174
  N      -2.626868      3.972636      2.689652
  N      -2.103962      4.245247      1.536404
  H      -2.108542      3.524775      0.807618
  H      -2.131126      5.214161      1.212815
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.544368464446
  N      -3.194524      4.489216      5.409988
  Mo     -3.293817      2.983418      4.029836
  N      -4.025954      1.478984      5.314892
  C      -2.956869      0.869272      6.112248
  C      -2.004465      1.967741      6.536710
  N      -1.453571      2.672909      5.328534
  C      -0.917847      4.015984      5.719596
  C      -2.076874      4.877316      6.224100
  C      -0.386580      1.804529      4.690376
  C      -0.746767      1.470260      3.243577
  N      -2.176707      1.402966      3.228665
  H      -1.829133      5.946096      6.102869
  H      -2.272195      4.713047      7.300180
  H      -0.477832      4.455689      4.815415
  H      -0.128774      3.895581      6.478691
  H      -0.282399      0.511455      2.957674
  H      -0.368206      2.252446      2.558169
  H      -0.347889      0.870617      5.262108
  H       0.583401      2.311308      4.769386
  H      -3.374612      0.403117      7.019470
  H      -2.415665      0.081383      5.561222
  H      -2.560297      2.694263      7.138774
  H      -1.164140      1.579431      7.133507
  C     -10.692466     -0.052621      6.664890
  C      -9.819828      1.112623      7.085549
  O     -10.122270      2.287331      6.871089
  N      -8.664409      0.728987      7.728294
  C      -7.606377      1.531836      8.176751
  C      -6.404835      0.890670      8.516486
  C      -5.321170      1.625655      8.982072
  C      -5.439314      3.002883      9.126637
  F      -4.349499      3.704291      9.530954
  C      -6.620724      3.675963      8.792744
  C      -6.749827      5.162254      8.931358
  O      -6.333350      5.764416      9.907499
  C      -7.342786      5.910147      7.719007
  C      -6.590489      5.450053      6.497099
  C      -7.241620      4.811527      5.427435
  C      -6.483720      4.175574      4.451109
  N      -5.147834      4.176240      4.498172
  C      -4.500011      4.816472      5.522591
  C      -5.194060      5.503523      6.522951
  C      -7.699863      2.923462      8.303017
  C       0.300649     -2.847970      6.762302
  C      -0.499480     -2.747067      5.482698
  O      -1.015243     -1.697474      5.091705
  N      -0.572332     -3.925286      4.774951
  C      -1.191773     -4.103249      3.517269
  C      -0.569034     -4.931845      2.572197
  C      -1.130580     -5.119907      1.312417
  C      -2.308772     -4.453784      1.002193
  F      -2.850517     -4.635863     -0.229883
  C      -2.974833     -3.650104      1.933074
  C      -4.271980     -2.962870      1.619197
  O      -5.212218     -3.035740      2.392429
  C      -4.314031     -2.062321      0.370442
  C      -4.214515     -0.662972      0.941869
  C      -5.373385      0.124918      1.080002
  C      -5.318782      1.285249      1.835204
  N      -4.194598      1.655983      2.455396
  C      -3.051481      0.905358      2.335078
  C      -3.013446     -0.238078      1.513685
  C      -2.410911     -3.493962      3.205065
  C      -8.328819     -6.468666     13.294573
  C      -7.812660     -6.870503     11.928273
  O      -7.523062     -8.026623     11.633377
  N      -7.709625     -5.810570     11.045966
  C      -7.290718     -5.810860      9.707780
  C      -6.930944     -6.980327      9.008075
  C      -6.530786     -6.890835      7.678560
  C      -6.485945     -5.657493      7.041383
  F      -6.091928     -5.643040      5.741056
  C      -6.840655     -4.469811      7.701093
  C      -6.843076     -3.095596      7.111071
  O      -7.243256     -2.146155      7.785851
  C      -6.334321     -2.888810      5.693304
  C      -6.307132     -1.446800      5.288795
  C      -7.436671     -0.819294      4.754659
  C      -7.348704      0.540669      4.455120
  N      -6.249637      1.280206      4.636731
  C      -5.144737      0.680551      5.141111
  C      -5.153233     -0.695265      5.464150
  C      -7.241834     -4.584368      9.042446
  H     -10.173617     -0.650524      5.901593
  H     -10.913404     -0.715623      7.513662
  H     -11.627757      0.332015      6.247780
  H      -8.497369     -0.275633      7.782929
  H      -6.317620     -0.189699      8.395643
  H      -4.387340      1.125498      9.231801
  H      -7.208995      6.981237      7.917584
  H      -8.417962      5.702444      7.620548
  H      -8.328637      4.760048      5.387985
  H      -6.946757      3.625329      3.635004
  H      -4.658189      5.953798      7.358761
  H      -8.628205      3.412332      8.022369
  H       1.343380     -3.127595      6.551758
  H       0.285625     -1.880364      7.272894
  H      -0.125083     -3.616605      7.422767
  H       0.010064     -4.691706      5.102867
  H       0.373967     -5.423317      2.818631
  H      -0.662429     -5.766799      0.571044
  H      -3.486523     -2.289108     -0.310552
  H      -5.271073     -2.211272     -0.145114
  H      -6.313859     -0.186247      0.628770
  H      -6.191098      1.919582      1.978847
  H      -2.106547     -0.838817      1.450041
  H      -2.919537     -2.865933      3.933099
  H      -8.271120     -7.333293     13.962256
  H      -7.744062     -5.639132     13.717755
  H      -9.376496     -6.139894     13.224203
  H      -7.962278     -4.898152     11.416889
  H      -6.968838     -7.941576      9.513339
  H      -6.254120     -7.785079      7.119849
  H      -6.958449     -3.485457      5.008274
  H      -5.327680     -3.327875      5.616077
  H      -8.361196     -1.373821      4.584816
  H      -8.214322      1.072068      4.044946
  H      -4.256124     -1.189839      5.826126
  H      -7.522127     -3.661318      9.554069
  N      -2.624655      3.982001      2.678971
  N      -2.118725      4.252170      1.516666
  H      -2.112662      3.522691      0.796727
  H      -2.162562      5.217874      1.184962
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.544632586122
  N      -3.202533      4.512082      5.390695
  Mo     -3.302916      2.996972      4.024339
  N      -4.038083      1.495226      5.307679
  C      -2.969801      0.892770      6.113076
  C      -2.022888      1.994735      6.536007
  N      -1.464723      2.691687      5.326492
  C      -0.928813      4.035226      5.714727
  C      -2.089158      4.897742      6.213055
  C      -0.396121      1.817945      4.698059
  C      -0.749759      1.476325      3.251445
  N      -2.179328      1.415235      3.226057
  H      -1.839935      5.966316      6.094520
  H      -2.292109      4.732367      7.287547
  H      -0.485984      4.471435      4.810218
  H      -0.142212      3.916097      6.476584
  H      -0.289167      0.512803      2.975321
  H      -0.361507      2.251596      2.563500
  H      -0.362244      0.888025      5.275992
  H       0.574301      2.323249      4.779646
  H      -3.392909      0.431265      7.020252
  H      -2.423693      0.103438      5.569636
  H      -2.585417      2.724577      7.127979
  H      -1.186131      1.613205      7.141896
  C     -10.594081     -0.118028      6.664584
  C      -9.739812      1.059482      7.088132
  O     -10.061499      2.230055      6.879121
  N      -8.578619      0.691526      7.729595
  C      -7.532850      1.509400      8.178731
  C      -6.318762      0.886882      8.507807
  C      -5.245305      1.637914      8.971498
  C      -5.385374      3.011817      9.125506
  F      -4.304586      3.727969      9.526368
  C      -6.580075      3.666956      8.802923
  C      -6.730453      5.150739      8.943944
  O      -6.323416      5.759033      9.920402
  C      -7.343997      5.890272      7.736906
  C      -6.598318      5.440642      6.507618
  C      -7.252131      4.804284      5.438827
  C      -6.496796      4.177262      4.454566
  N      -5.160230      4.185209      4.493923
  C      -4.511020      4.825859      5.516387
  C      -5.202265      5.501733      6.525171
  C      -7.649226      2.898539      8.314989
  C       0.252251     -2.841138      6.799088
  C      -0.544439     -2.739991      5.517654
  O      -1.062160     -1.690845      5.127672
  N      -0.615992     -3.918137      4.809940
  C      -1.234724     -4.098958      3.552506
  C      -0.619287     -4.943822      2.617302
  C      -1.177474     -5.136354      1.356735
  C      -2.346597     -4.459248      1.036182
  F      -2.885657     -4.644287     -0.196508
  C      -3.005972     -3.639565      1.957958
  C      -4.296419     -2.944626      1.631895
  O      -5.238267     -3.001630      2.403959
  C      -4.324479     -2.053665      0.375564
  C      -4.218211     -0.651330      0.940713
  C      -5.374965      0.140724      1.075493
  C      -5.316790      1.302771      1.826981
  N      -4.193185      1.671599      2.448710
  C      -3.052099      0.917382      2.332094
  C      -3.016236     -0.228566      1.512242
  C      -2.445249     -3.477645      3.230205
  C      -8.364133     -6.460982     13.269615
  C      -7.847335     -6.866212     11.904707
  O      -7.580696     -8.026565     11.605314
  N      -7.717003     -5.804166     11.028607
  C      -7.294019     -5.806551      9.691869
  C      -6.942908     -6.978237      8.991515
  C      -6.538434     -6.890591      7.663242
  C      -6.481235     -5.656942      7.027735
  F      -6.084134     -5.644240      5.728311
  C      -6.825732     -4.466974      7.688373
  C      -6.814272     -3.092588      7.099838
  O      -7.202400     -2.139071      7.775937
  C      -6.313233     -2.891574      5.679241
  C      -6.292196     -1.451834      5.266881
  C      -7.421690     -0.836284      4.718608
  C      -7.342839      0.523305      4.415538
  N      -6.252628      1.273140      4.607534
  C      -5.148237      0.685312      5.125898
  C      -5.146985     -0.689994      5.450865
  C      -7.231341     -4.579607      9.028648
  H     -10.071145     -0.693006      5.886572
  H     -10.789610     -0.797243      7.506578
  H     -11.542534      0.251851      6.264280
  H      -8.393090     -0.310510      7.772638
  H      -6.215263     -0.191218      8.381271
  H      -4.302610      1.152693      9.213890
  H      -7.221990      6.962873      7.935024
  H      -8.417428      5.669443      7.648067
  H      -8.338987      4.746285      5.405933
  H      -6.961150      3.628847      3.638176
  H      -4.663895      5.951626      7.359449
  H      -8.586105      3.374067      8.039781
  H       1.296963     -3.114624      6.590576
  H       0.230994     -1.875268      7.312739
  H      -0.171326     -3.614149      7.455705
  H      -0.033142     -4.683911      5.138652
  H       0.316679     -5.444527      2.871839
  H      -0.713693     -5.795150      0.623242
  H      -3.495231     -2.291174     -0.299426
  H      -5.279927     -2.199352     -0.143707
  H      -6.315383     -0.167417      0.622312
  H      -6.186939      1.940893      1.967100
  H      -2.111580     -0.833083      1.452597
  H      -2.948158     -2.835240      3.949390
  H      -8.314750     -7.326193     13.937190
  H      -7.776063     -5.635106     13.695104
  H      -9.409570     -6.125936     13.195430
  H      -7.954303     -4.888864     11.402510
  H      -6.991147     -7.939758      9.495398
  H      -6.268098     -7.786434      7.104061
  H      -6.934999     -3.495979      4.999052
  H      -5.304195     -3.325856      5.603116
  H      -8.338587     -1.399962      4.537846
  H      -8.208663      1.045483      3.994646
  H      -4.250097     -1.174427      5.823775
  H      -7.503901     -3.654525      9.540663
  N      -2.639179      3.988991      2.664378
  N      -2.158348      4.236288      1.486146
  H      -2.174563      3.494422      0.779115
  H      -2.197194      5.197428      1.141499
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.544983970170
  N      -3.203604      4.539851      5.353653
  Mo     -3.312724      3.006095      4.012456
  N      -4.047315      1.510214      5.300803
  C      -2.978443      0.911832      6.106964
  C      -2.034540      2.014107      6.525297
  N      -1.473515      2.704480      5.313727
  C      -0.935352      4.047743      5.698423
  C      -2.094756      4.914804      6.189396
  C      -0.406081      1.824448      4.692153
  C      -0.759377      1.472162      3.248424
  N      -2.188258      1.416309      3.218276
  H      -1.838818      5.982203      6.076268
  H      -2.309265      4.747615      7.261273
  H      -0.489302      4.479444      4.793255
  H      -0.150995      3.928705      6.462704
  H      -0.302892      0.503356      2.983325
  H      -0.365336      2.238838      2.553789
  H      -0.374462      0.899577      5.278018
  H       0.565199      2.328354      4.771344
  H      -3.402977      0.454802      7.015709
  H      -2.432588      0.120743      5.566492
  H      -2.598844      2.747146      7.111540
  H      -1.199594      1.636635      7.136093
  C     -10.544388     -0.119201      6.656202
  C      -9.694668      1.059959      7.084341
  O     -10.018888      2.230089      6.876403
  N      -8.539742      0.693077      7.737763
  C      -7.502852      1.512487      8.201988
  C      -6.294839      0.891456      8.557230
  C      -5.231644      1.644855      9.040395
  C      -5.374268      3.019190      9.186490
  F      -4.302350      3.735828      9.608955
  C      -6.562631      3.672608      8.838968
  C      -6.713967      5.156685      8.969345
  O      -6.319013      5.772683      9.945857
  C      -7.329022      5.886515      7.758121
  C      -6.594308      5.433186      6.524233
  C      -7.256447      4.798625      5.460297
  C      -6.509553      4.177705      4.465434
  N      -5.172103      4.192674      4.488531
  C      -4.516012      4.834790      5.503862
  C      -5.198061      5.496914      6.527205
  C      -7.621783      2.902109      8.332827
  C       0.273896     -2.822959      6.804656
  C      -0.531263     -2.727578      5.528097
  O      -1.070809     -1.685645      5.148652
  N      -0.592614     -3.904046      4.817158
  C      -1.218231     -4.091262      3.564299
  C      -0.607580     -4.942627      2.632035
  C      -1.170064     -5.143251      1.374735
  C      -2.340153     -4.467803      1.054627
  F      -2.884331     -4.657656     -0.174964
  C      -2.994639     -3.641284      1.973821
  C      -4.288419     -2.952891      1.643432
  O      -5.232222     -3.015611      2.412142
  C      -4.318263     -2.070948      0.380172
  C      -4.219709     -0.665593      0.940326
  C      -5.381974      0.118981      1.075025
  C      -5.329453      1.282234      1.824554
  N      -4.207963      1.659343      2.444923
  C      -3.061207      0.913768      2.327699
  C      -3.020247     -0.234117      1.509221
  C      -2.429727     -3.470546      3.242950
  C      -8.403916     -6.479154     13.242585
  C      -7.888871     -6.880547     11.875960
  O      -7.649908     -8.043497     11.563788
  N      -7.728817     -5.811832     11.012781
  C      -7.306063     -5.809668      9.676101
  C      -6.965750     -6.980133      8.968190
  C      -6.560942     -6.887946      7.640391
  C      -6.492928     -5.650968      7.012527
  F      -6.095098     -5.633567      5.713350
  C      -6.825548     -4.462006      7.680831
  C      -6.802682     -3.085133      7.099811
  O      -7.174326     -2.130541      7.783871
  C      -6.314295     -2.883397      5.675401
  C      -6.295811     -1.443686      5.263005
  C      -7.426225     -0.830440      4.713431
  C      -7.351429      0.530146      4.415514
  N      -6.262636      1.281862      4.608299
  C      -5.156113      0.695900      5.122407
  C      -5.151674     -0.680170      5.446355
  C      -7.231334     -4.579125      9.020847
  H     -10.023894     -0.674848      5.862573
  H     -10.721136     -0.813879      7.489519
  H     -11.501475      0.246658      6.273170
  H      -8.346969     -0.308234      7.768776
  H      -6.191780     -0.187567      8.438052
  H      -4.295055      1.161575      9.306613
  H      -7.206739      6.960468      7.949600
  H      -8.403408      5.666020      7.677091
  H      -8.343488      4.737056      5.438103
  H      -6.980441      3.630505      3.652052
  H      -4.651926      5.947079      7.356222
  H      -8.552735      3.377461      8.037152
  H       1.323463     -3.070549      6.588109
  H       0.234012     -1.862581      7.327456
  H      -0.128473     -3.611559      7.456075
  H       0.004324     -4.662144      5.138408
  H       0.329218     -5.442188      2.886104
  H      -0.708369     -5.806494      0.643919
  H      -3.485472     -2.309157     -0.290112
  H      -5.271418     -2.224227     -0.141126
  H      -6.320246     -0.194825      0.621452
  H      -6.203202      1.915440      1.964811
  H      -2.112338     -0.834042      1.450461
  H      -2.926924     -2.819523      3.958081
  H      -8.352824     -7.345925     13.908083
  H      -7.818997     -5.652145     13.670012
  H      -9.450639     -6.147736     13.168855
  H      -7.946901     -4.895568     11.395971
  H      -7.022574     -7.944259      9.466257
  H      -6.298278     -7.782605      7.075619
  H      -6.938427     -3.489444      4.999446
  H      -5.304451     -3.315805      5.594037
  H      -8.339422     -1.397202      4.523714
  H      -8.217971      1.050369      3.993712
  H      -4.254008     -1.162841      5.818386
  H      -7.495032     -3.654532      9.538462
  N      -2.658881      3.980523      2.632245
  N      -2.213135      4.172865      1.430508
  H      -2.268395      3.405349      0.753512
  H      -2.231434      5.122357      1.054773
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.545286948898
  N      -3.204924      4.566405      5.318925
  Mo     -3.316049      3.010540      4.004488
  N      -4.064942      1.526232      5.297043
  C      -3.001332      0.930446      6.111579
  C      -2.058157      2.031241      6.528704
  N      -1.485357      2.713669      5.317586
  C      -0.945688      4.056578      5.700435
  C      -2.106226      4.930255      6.174758
  C      -0.415939      1.826326      4.709509
  C      -0.762211      1.462470      3.267350
  N      -2.190543      1.410536      3.227579
  H      -1.841206      5.995876      6.066776
  H      -2.339094      4.763966      7.242758
  H      -0.489991      4.482255      4.797126
  H      -0.168691      3.937959      6.472308
  H      -0.307310      0.489448      3.014455
  H      -0.361904      2.221348      2.567545
  H      -0.389990      0.906874      5.303851
  H       0.555790      2.328944      4.790298
  H      -3.432796      0.481270      7.021240
  H      -2.455048      0.134510      5.578905
  H      -2.623843      2.769828      7.106499
  H      -1.229373      1.655036      7.148698
  C     -10.526699     -0.149935      6.774558
  C      -9.678611      1.040262      7.175572
  O     -10.021735      2.205919      6.973113
  N      -8.498976      0.687567      7.791997
  C      -7.460135      1.519521      8.226804
  C      -6.239085      0.912135      8.563110
  C      -5.175094      1.678782      9.022216
  C      -5.328634      3.052298      9.165814
  F      -4.256241      3.779993      9.566863
  C      -6.529397      3.692298      8.836623
  C      -6.694005      5.175156      8.963374
  O      -6.293476      5.800925      9.931206
  C      -7.320644      5.892746      7.751610
  C      -6.594878      5.436361      6.514635
  C      -7.260499      4.800833      5.453785
  C      -6.517007      4.181435      4.455023
  N      -5.178993      4.200412      4.470825
  C      -4.521040      4.846631      5.480716
  C      -5.198723      5.500911      6.510946
  C      -7.588900      2.908834      8.351678
  C       0.286358     -2.800209      6.819460
  C      -0.525236     -2.714311      5.546338
  O      -1.075611     -1.677617      5.167863
  N      -0.578771     -3.891888      4.837173
  C      -1.205398     -4.088013      3.586317
  C      -0.596397     -4.949489      2.662427
  C      -1.157954     -5.161001      1.406590
  C      -2.326537     -4.486405      1.079619
  F      -2.871654     -4.687368     -0.147728
  C      -2.979240     -3.649120      1.990631
  C      -4.274362     -2.966562      1.649451
  O      -5.221685     -3.029467      2.413217
  C      -4.296708     -2.087642      0.383328
  C      -4.205146     -0.681389      0.943395
  C      -5.370141      0.101317      1.068589
  C      -5.323668      1.267023      1.814449
  N      -4.207060      1.648339      2.441054
  C      -3.058734      0.903917      2.334839
  C      -3.010739     -0.246845      1.519889
  C      -2.415455     -3.467326      3.258608
  C      -8.429497     -6.509806     13.199573
  C      -7.920035     -6.903928     11.828818
  O      -7.704612     -8.067407     11.502006
  N      -7.737759     -5.827883     10.979073
  C      -7.320508     -5.818111      9.640780
  C      -6.990306     -6.985266      8.922572
  C      -6.590404     -6.885638      7.593907
  C      -6.516971     -5.644392      6.975123
  F      -6.122703     -5.619684      5.675046
  C      -6.839362     -4.458348      7.653772
  C      -6.812677     -3.077890      7.082428
  O      -7.157529     -2.124338      7.782138
  C      -6.336958     -2.868740      5.655312
  C      -6.316067     -1.427080      5.249712
  C      -7.442056     -0.813766      4.690565
  C      -7.365790      0.547786      4.397963
  N      -6.277759      1.298466      4.598653
  C      -5.174634      0.712138      5.118714
  C      -5.173231     -0.664268      5.442954
  C      -7.239928     -4.583052      8.994783
  H     -10.032322     -0.684261      5.949964
  H     -10.649753     -0.858430      7.605685
  H     -11.507349      0.201395      6.440851
  H      -8.289109     -0.310907      7.808090
  H      -6.129537     -0.166911      8.448527
  H      -4.228948      1.207189      9.274487
  H      -7.202290      6.968721      7.934594
  H      -8.395178      5.667847      7.682140
  H      -8.347537      4.736506      5.436572
  H      -6.990187      3.631410      3.644849
  H      -4.648964      5.951639      7.337261
  H      -8.530188      3.373899      8.072495
  H       1.339042     -3.029723      6.597866
  H       0.233206     -1.841944      7.344941
  H      -0.099879     -3.597115      7.470514
  H       0.026758     -4.643773      5.157084
  H       0.339329     -5.448401      2.921942
  H      -0.696368     -5.831957      0.682779
  H      -3.457113     -2.326053     -0.278139
  H      -5.244741     -2.243989     -0.146141
  H      -6.304261     -0.214176      0.607806
  H      -6.198944      1.899911      1.946718
  H      -2.101335     -0.845230      1.468260
  H      -2.909921     -2.806535      3.966220
  H      -8.370013     -7.378379     13.862098
  H      -7.849735     -5.679401     13.627204
  H      -9.479270     -6.186775     13.130910
  H      -7.938912     -4.912395     11.373230
  H      -7.051155     -7.952704      9.413743
  H      -6.334952     -7.777556      7.021515
  H      -6.966296     -3.470078      4.980558
  H      -5.328434     -3.303288      5.564863
  H      -8.351938     -1.381145      4.486975
  H      -8.228389      1.068172      3.968283
  H      -4.278401     -1.147573      5.820382
  H      -7.495981     -3.660675      9.520222
  N      -2.667338      3.967476      2.606959
  N      -2.261435      4.121461      1.386311
  H      -2.339201      3.334675      0.734304
  H      -2.267995      5.061387      0.987777
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.545684129324
  N      -3.198712      4.592449      5.290635
  Mo     -3.312822      3.015472      3.998435
  N      -4.071589      1.536386      5.291446
  C      -3.006495      0.938945      6.103350
  C      -2.061670      2.038231      6.523305
  N      -1.485484      2.724559      5.314704
  C      -0.947561      4.067232      5.701213
  C      -2.110228      4.941337      6.166877
  C      -0.412688      1.839314      4.707608
  C      -0.760885      1.467855      3.267928
  N      -2.189239      1.411807      3.233003
  H      -1.838354      6.006349      6.069972
  H      -2.358365      4.769510      7.230259
  H      -0.487019      4.493899      4.800723
  H      -0.174773      3.948189      6.477230
  H      -0.302707      0.495480      3.018112
  H      -0.367378      2.225210      2.562689
  H      -0.380902      0.922008      5.305265
  H       0.556595      2.347366      4.783415
  H      -3.436045      0.488541      7.013256
  H      -2.461393      0.143657      5.568097
  H      -2.624574      2.776694      7.103992
  H      -1.234653      1.658121      7.143683
  C     -10.520085     -0.155617      6.784498
  C      -9.676566      1.035395      7.195188
  O     -10.030604      2.201040      7.012971
  N      -8.486900      0.682454      7.792636
  C      -7.450242      1.514363      8.231529
  C      -6.233557      0.904943      8.582633
  C      -5.170967      1.669905      9.045628
  C      -5.321328      3.045271      9.181276
  F      -4.249980      3.771434      9.588655
  C      -6.517728      3.687012      8.839548
  C      -6.682467      5.169991      8.966845
  O      -6.283848      5.795007      9.935717
  C      -7.308856      5.887845      7.755632
  C      -6.588580      5.431538      6.516124
  C      -7.257447      4.799842      5.455032
  C      -6.517202      4.185006      4.450838
  N      -5.179184      4.208303      4.459549
  C      -4.518333      4.855190      5.465904
  C      -5.192083      5.496463      6.506750
  C      -7.574666      2.904699      8.347821
  C       0.329241     -2.800017      6.809326
  C      -0.500033     -2.715031      5.547383
  O      -1.071834     -1.683511      5.186729
  N      -0.542626     -3.885566      4.826314
  C      -1.176594     -4.080461      3.579008
  C      -0.567608     -4.935022      2.648498
  C      -1.136401     -5.147983      1.396200
  C      -2.312150     -4.481306      1.079160
  F      -2.865195     -4.684300     -0.144374
  C      -2.963832     -3.649535      1.996071
  C      -4.266085     -2.976277      1.661051
  O      -5.209777     -3.046947      2.428402
  C      -4.296779     -2.092949      0.397599
  C      -4.206847     -0.688008      0.960059
  C      -5.371557      0.095767      1.084329
  C      -5.323292      1.264311      1.826102
  N      -4.204881      1.648095      2.448462
  C      -3.058664      0.900591      2.344657
  C      -3.011796     -0.253237      1.534705
  C      -2.393211     -3.466967      3.260986
  C      -8.473696     -6.521112     13.186384
  C      -7.958605     -6.910400     11.816358
  O      -7.756050     -8.074021     11.481580
  N      -7.755379     -5.830008     10.976612
  C      -7.335744     -5.816164      9.639060
  C      -7.006020     -6.981569      8.917624
  C      -6.601831     -6.878356      7.590557
  C      -6.522499     -5.635036      6.976578
  F      -6.120957     -5.606624      5.679024
  C      -6.844640     -4.450388      7.658483
  C      -6.814073     -3.068303      7.091842
  O      -7.153579     -2.116376      7.797556
  C      -6.351320     -2.855912      5.660904
  C      -6.328743     -1.413126      5.258672
  C      -7.454634     -0.800283      4.698707
  C      -7.376292      0.560408      4.402493
  N      -6.286678      1.309283      4.600321
  C      -5.182991      0.723298      5.119477
  C      -5.183908     -0.651765      5.449518
  C      -7.250228     -4.578965      8.997705
  H     -10.043180     -0.654436      5.927534
  H     -10.604750     -0.892615      7.595227
  H     -11.515735      0.189854      6.491712
  H      -8.268557     -0.314788      7.791535
  H      -6.127386     -0.175050      8.472899
  H      -4.227158      1.196814      9.307100
  H      -7.188171      6.963864      7.937317
  H      -8.384633      5.666027      7.691362
  H      -8.344666      4.735255      5.440896
  H      -6.992699      3.635248      3.641794
  H      -4.638857      5.943780      7.332720
  H      -8.513521      3.370998      8.062173
  H       1.384794     -2.998140      6.571082
  H       0.258181     -1.851697      7.350490
  H      -0.027094     -3.616893      7.452736
  H       0.077918     -4.630995      5.132315
  H       0.373567     -5.427657      2.900566
  H      -0.674333     -5.813832      0.667906
  H      -3.456926     -2.327729     -0.264956
  H      -5.245137     -2.250931     -0.130721
  H      -6.306352     -0.220576      0.625374
  H      -6.197525      1.898840      1.957351
  H      -2.102034     -0.850927      1.481635
  H      -2.886774     -2.811044      3.973754
  H      -8.397184     -7.386025     13.852105
  H      -7.912775     -5.676656     13.611411
  H      -9.530471     -6.221793     13.115641
  H      -7.947858     -4.915099     11.376376
  H      -7.070882     -7.950580      9.405265
  H      -6.345911     -7.768884      7.016136
  H      -6.987906     -3.452840      4.989486
  H      -5.345351     -3.294609      5.559683
  H      -8.365816     -1.366879      4.497852
  H      -8.238590      1.081616      3.972551
  H      -4.289192     -1.136142      5.828589
  H      -7.506097     -3.657909      9.525679
  N      -2.682739      3.955610      2.577762
  N      -2.315214      4.051887      1.340587
  H      -2.408678      3.237432      0.725674
  H      -2.304509      4.974732      0.904296
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.545996712754
  N      -3.191798      4.617968      5.265226
  Mo     -3.310588      3.020086      3.994474
  N      -4.073960      1.542026      5.289288
  C      -3.010786      0.941495      6.099481
  C      -2.067382      2.040785      6.524524
  N      -1.489066      2.729580      5.318689
  C      -0.950837      4.071557      5.708041
  C      -2.114462      4.949082      6.163099
  C      -0.414661      1.844758      4.713062
  C      -0.765138      1.466818      3.275719
  N      -2.194394      1.408350      3.245341
  H      -1.832753      6.012648      6.077581
  H      -2.379796      4.772728      7.221311
  H      -0.484004      4.497985      4.810622
  H      -0.183312      3.951646      6.489078
  H      -0.304099      0.495457      3.027528
  H      -0.377687      2.223241      2.566610
  H      -0.377391      0.929590      5.314205
  H       0.552747      2.357269      4.782518
  H      -3.438581      0.487336      7.008137
  H      -2.464403      0.148588      5.561974
  H      -2.628488      2.778657      7.108025
  H      -1.242140      1.657127      7.145404
  C     -10.541359     -0.154535      6.829499
  C      -9.698249      1.037803      7.239276
  O     -10.070727      2.202472      7.091807
  N      -8.489981      0.686803      7.799512
  C      -7.451311      1.518972      8.232290
  C      -6.237420      0.906688      8.589891
  C      -5.170245      1.669466      9.043884
  C      -5.313699      3.047264      9.166886
  F      -4.238316      3.771935      9.567768
  C      -6.507386      3.691642      8.820750
  C      -6.671321      5.174734      8.951577
  O      -6.263376      5.796129      9.918699
  C      -7.300010      5.897066      7.744102
  C      -6.582804      5.441666      6.502798
  C      -7.253218      4.814248      5.440297
  C      -6.514286      4.201238      4.434095
  N      -5.176509      4.225448      4.439664
  C      -4.513930      4.872279      5.444164
  C      -5.186039      5.506190      6.490794
  C      -7.567988      2.910887      8.334928
  C       0.398037     -2.757720      6.783609
  C      -0.456795     -2.686259      5.537784
  O      -1.043898     -1.661333      5.183198
  N      -0.500765     -3.859728      4.821438
  C      -1.150873     -4.065361      3.584368
  C      -0.550098     -4.923283      2.651187
  C      -1.135068     -5.147111      1.408355
  C      -2.317791     -4.487538      1.102874
  F      -2.886486     -4.702482     -0.111619
  C      -2.960994     -3.652056      2.022420
  C      -4.267586     -2.982515      1.696599
  O      -5.205557     -3.052243      2.471294
  C      -4.309786     -2.104062      0.429881
  C      -4.216508     -0.696791      0.983470
  C      -5.377972      0.092660      1.101211
  C      -5.325985      1.266925      1.833961
  N      -4.205404      1.651086      2.453049
  C      -3.063428      0.895967      2.356992
  C      -3.020010     -0.263470      1.556287
  C      -2.374541     -3.459327      3.278734
  C      -8.499936     -6.559271     13.159091
  C      -7.977509     -6.938167     11.788981
  O      -7.780014     -8.099988     11.444668
  N      -7.765241     -5.851531     10.959373
  C      -7.345999     -5.829235      9.621645
  C      -7.014472     -6.990114      8.893708
  C      -6.609094     -6.878935      7.567609
  C      -6.529320     -5.631872      6.961213
  F      -6.125327     -5.595357      5.664858
  C      -6.854266     -4.451418      7.649660
  C      -6.826599     -3.066372      7.090242
  O      -7.165198     -2.119129      7.803419
  C      -6.367631     -2.844646      5.659465
  C      -6.342503     -1.399159      5.265724
  C      -7.470888     -0.780359      4.717668
  C      -7.388306      0.580006      4.420907
  N      -6.293514      1.323158      4.610116
  C      -5.187929      0.732372      5.120454
  C      -5.192281     -0.642865      5.449226
  C      -7.261878     -4.588284      8.987396
  H     -10.101841     -0.611287      5.929854
  H     -10.569126     -0.923366      7.614113
  H     -11.556708      0.181766      6.600636
  H      -8.266475     -0.309669      7.788585
  H      -6.136744     -0.174803      8.488797
  H      -4.227595      1.193913      9.307542
  H      -7.176070      6.972546      7.926675
  H      -8.376817      5.678707      7.684657
  H      -8.340713      4.752688      5.425815
  H      -6.991125      3.651226      3.625960
  H      -4.631348      5.949910      7.317799
  H      -8.506465      3.378283      8.049572
  H       1.452587     -2.933593      6.524016
  H       0.318590     -1.812168      7.328414
  H       0.071660     -3.583188      7.431988
  H       0.130306     -4.599050      5.120640
  H       0.396808     -5.409739      2.893731
  H      -0.679613     -5.815676      0.678319
  H      -3.473148     -2.341810     -0.235829
  H      -5.261074     -2.264939     -0.092242
  H      -6.314357     -0.224763      0.646054
  H      -6.197579      1.905972      1.960261
  H      -2.112560     -0.864901      1.507571
  H      -2.861023     -2.801273      3.994530
  H      -8.395593     -7.418938     13.827990
  H      -7.967146     -5.695169     13.580474
  H      -9.566391     -6.296122     13.088159
  H      -7.955789     -4.939178     11.365755
  H      -7.079673     -7.962066      9.375397
  H      -6.351838     -7.765960      6.988362
  H      -7.009156     -3.433794      4.985750
  H      -5.364472     -3.287143      5.549370
  H      -8.387781     -1.341907      4.528893
  H      -8.251666      1.106254      3.998761
  H      -4.296368     -1.133016      5.820574
  H      -7.520389     -3.670932      9.520507
  N      -2.668818      3.927994      2.554617
  N      -2.294697      3.941245      1.316784
  H      -2.421740      3.100931      0.743917
  H      -2.233039      4.837804      0.833085
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.546204723058
  N      -3.176677      4.634867      5.246477
  Mo     -3.300540      3.019940      3.988756
  N      -4.073025      1.549522      5.289035
  C      -3.006653      0.947307      6.096534
  C      -2.055783      2.045184      6.518389
  N      -1.479927      2.737309      5.312418
  C      -0.942712      4.080116      5.703174
  C      -2.107497      4.954663      6.157522
  C      -0.403691      1.858936      4.699691
  C      -0.763131      1.478998      3.264551
  N      -2.193272      1.409649      3.250270
  H      -1.822436      6.018476      6.083990
  H      -2.380479      4.770183      7.212200
  H      -0.477421      4.508913      4.806040
  H      -0.174651      3.962189      6.483951
  H      -0.294789      0.513607      3.008039
  H      -0.393494      2.241598      2.552810
  H      -0.353398      0.943515      5.300129
  H       0.559793      2.380151      4.759254
  H      -3.427901      0.494089      7.008647
  H      -2.463544      0.152942      5.556994
  H      -2.609345      2.783841      7.108261
  H      -1.228915      1.656078      7.133890
  C     -10.548178     -0.156277      6.850275
  C      -9.708852      1.035900      7.269369
  O     -10.094291      2.199356      7.148704
  N      -8.487014      0.687210      7.800331
  C      -7.449823      1.520851      8.234340
  C      -6.239293      0.907591      8.603072
  C      -5.170561      1.669680      9.053084
  C      -5.309855      3.049275      9.161573
  F      -4.232229      3.774859      9.556635
  C      -6.500058      3.694440      8.806266
  C      -6.661597      5.178214      8.935307
  O      -6.244082      5.796668      9.900151
  C      -7.288397      5.904059      7.728735
  C      -6.570129      5.450281      6.486759
  C      -7.240869      4.828697      5.420718
  C      -6.502331      4.215236      4.414714
  N      -5.165092      4.237455      4.419969
  C      -4.500111      4.883346      5.425223
  C      -5.173128      5.512856      6.475130
  C      -7.562142      2.913899      8.323665
  C       0.418094     -2.781204      6.798167
  C      -0.443578     -2.707178      5.556966
  O      -1.052984     -1.688583      5.221746
  N      -0.469796     -3.870964      4.823780
  C      -1.118397     -4.071615      3.585329
  C      -0.506635     -4.910443      2.641296
  C      -1.092365     -5.129734      1.397882
  C      -2.285258     -4.483985      1.102208
  F      -2.853704     -4.695299     -0.113316
  C      -2.937838     -3.666974      2.031308
  C      -4.251007     -3.006851      1.716364
  O      -5.186106     -3.089112      2.493772
  C      -4.308005     -2.121032      0.456003
  C      -4.219077     -0.714771      1.009397
  C      -5.381057      0.073573      1.124683
  C      -5.330263      1.253641      1.849169
  N      -4.207036      1.644521      2.460422
  C      -3.065199      0.888380      2.367759
  C      -3.021882     -0.276920      1.578389
  C      -2.350995     -3.480021      3.288377
  C      -8.524853     -6.593654     13.143847
  C      -7.998788     -6.960999     11.772030
  O      -7.807664     -8.120760     11.416902
  N      -7.778127     -5.867748     10.953346
  C      -7.361111     -5.836326      9.614907
  C      -7.033037     -6.992684      8.878255
  C      -6.628124     -6.872839      7.552705
  C      -6.544471     -5.621476      6.955742
  F      -6.141118     -5.576025      5.659729
  C      -6.865551     -4.445168      7.653417
  C      -6.832325     -3.056059      7.104095
  O      -7.171583     -2.113755      7.823849
  C      -6.388528     -2.826997      5.669602
  C      -6.357837     -1.378999      5.282638
  C      -7.485879     -0.754867      4.740885
  C      -7.396256      0.603759      4.437598
  N      -6.296087      1.340396      4.617813
  C      -5.191840      0.746146      5.128215
  C      -5.202342     -0.628104      5.461164
  C      -7.274193     -4.590909      8.989814
  H     -10.142816     -0.570637      5.914679
  H     -10.528513     -0.955341      7.604272
  H     -11.577725      0.170345      6.677158
  H      -8.259299     -0.308752      7.786746
  H      -6.139758     -0.174873      8.510967
  H      -4.228553      1.193934      9.321591
  H      -7.162248      6.979122      7.912527
  H      -8.365681      5.688606      7.669568
  H      -8.328664      4.772198      5.403611
  H      -6.980255      3.666096      3.606553
  H      -4.618323      5.951784      7.304752
  H      -8.499514      3.381016      8.034017
  H       1.476487     -2.916515      6.529770
  H       0.310873     -1.851650      7.365282
  H       0.122700     -3.631731      7.428896
  H       0.172318     -4.604922      5.112405
  H       0.447567     -5.385939      2.876894
  H      -0.629573     -5.784415      0.659859
  H      -3.474237     -2.351051     -0.216428
  H      -5.261756     -2.285439     -0.060545
  H      -6.318688     -0.249942      0.676125
  H      -6.202545      1.892360      1.973078
  H      -2.112660     -0.875360      1.528856
  H      -2.846875     -2.840063      4.014359
  H      -8.392042     -7.448191     13.814493
  H      -8.018684     -5.712140     13.561616
  H      -9.599689     -6.365852     13.075909
  H      -7.966304     -4.958238     11.366955
  H      -7.101832     -7.968055      9.352471
  H      -6.374009     -7.756372      6.966769
  H      -7.045500     -3.404971      5.000542
  H      -5.392585     -3.279636      5.540327
  H      -8.408527     -1.310702      4.564707
  H      -8.258155      1.133947      4.017081
  H      -4.306996     -1.124155      5.828664
  H      -7.530096     -3.677166      9.530279
  N      -2.677444      3.923835      2.535500
  N      -2.390816      3.941686      1.276267
  H      -2.522414      3.097366      0.710456
  H      -2.342396      4.837930      0.790664
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.546393917317
  N      -3.181374      4.642217      5.244268
  Mo     -3.305831      3.022147      3.992107
  N      -4.077534      1.547835      5.288296
  C      -3.011176      0.946009      6.097119
  C      -2.064487      2.047610      6.523319
  N      -1.487453      2.740220      5.319244
  C      -0.950462      4.083646      5.709500
  C      -2.115627      4.959154      6.160323
  C      -0.410380      1.863390      4.706943
  C      -0.767464      1.484794      3.270607
  N      -2.198189      1.413185      3.254418
  H      -1.828827      6.022769      6.091402
  H      -2.393912      4.771896      7.213174
  H      -0.484041      4.510734      4.812200
  H      -0.183831      3.967863      6.491930
  H      -0.297481      0.521101      3.011727
  H      -0.397826      2.249809      2.561779
  H      -0.358135      0.947799      5.306886
  H       0.552091      2.386463      4.766113
  H      -3.433151      0.487917      7.006077
  H      -2.462687      0.155454      5.557852
  H      -2.623140      2.784223      7.111011
  H      -1.238333      1.660861      7.141152
  C     -10.536417     -0.159408      6.854915
  C      -9.698512      1.029638      7.283893
  O     -10.083061      2.193918      7.167007
  N      -8.472982      0.679292      7.803843
  C      -7.435919      1.511100      8.241679
  C      -6.227937      0.896255      8.614611
  C      -5.157694      1.657124      9.065053
  C      -5.293941      3.037350      9.168911
  F      -4.215297      3.762764      9.561703
  C      -6.482400      3.683660      8.810189
  C      -6.644803      5.167146      8.935777
  O      -6.230146      5.786616      9.901642
  C      -7.292724      5.887934      7.737134
  C      -6.575305      5.443366      6.490454
  C      -7.246249      4.819419      5.426210
  C      -6.507469      4.212560      4.416458
  N      -5.170357      4.242852      4.415038
  C      -4.505397      4.889559      5.420496
  C      -5.179002      5.515489      6.472554
  C      -7.545742      2.904348      8.327920
  C       0.433336     -2.761296      6.778360
  C      -0.437018     -2.691162      5.543189
  O      -1.043422     -1.671925      5.205235
  N      -0.465413     -3.857055      4.812749
  C      -1.118379     -4.062228      3.577548
  C      -0.511407     -4.907154      2.635604
  C      -1.101361     -5.130264      1.394933
  C      -2.293563     -4.483089      1.099481
  F      -2.864924     -4.698426     -0.114052
  C      -2.942440     -3.661716      2.027066
  C      -4.253172     -2.996750      1.715755
  O      -5.184651     -3.069641      2.498937
  C      -4.312662     -2.112903      0.454566
  C      -4.220207     -0.705543      1.004744
  C      -5.380109      0.085517      1.117590
  C      -5.328974      1.265672      1.841328
  N      -4.206500      1.653550      2.455836
  C      -3.066014      0.894414      2.366323
  C      -3.022870     -0.270539      1.576446
  C      -2.350672     -3.469625      3.281053
  C      -8.558329     -6.575790     13.139108
  C      -8.015967     -6.945784     11.774547
  O      -7.810038     -8.106002     11.429257
  N      -7.796333     -5.855663     10.951668
  C      -7.367716     -5.828525      9.616682
  C      -7.024115     -6.986141      8.889304
  C      -6.609213     -6.870169      7.566420
  C      -6.531641     -5.621483      6.963036
  F      -6.119720     -5.579923      5.669621
  C      -6.867756     -4.444112      7.651765
  C      -6.841130     -3.057503      7.095411
  O      -7.192402     -2.114081      7.807617
  C      -6.380624     -2.831229      5.666132
  C      -6.354013     -1.384642      5.274290
  C      -7.483714     -0.762877      4.734204
  C      -7.398412      0.596933      4.431699
  N      -6.299937      1.336639      4.612083
  C      -5.194664      0.743557      5.122728
  C      -5.200998     -0.630789      5.451667
  C      -7.285822     -4.585933      8.985536
  H     -10.150385     -0.547205      5.900381
  H     -10.494392     -0.976970      7.587930
  H     -11.572028      0.163115      6.711969
  H      -8.250157     -0.317737      7.798446
  H      -6.129247     -0.186661      8.528289
  H      -4.218368      1.178972      9.336620
  H      -7.177775      6.964071      7.921279
  H      -8.367189      5.658623      7.685023
  H      -8.333723      4.757466      5.412920
  H      -6.986013      3.662199      3.609395
  H      -4.624467      5.956624      7.301099
  H      -8.481601      3.372006      8.034349
  H       1.490779     -2.886910      6.501706
  H       0.322452     -1.833947      7.348421
  H       0.149536     -3.615776      7.408854
  H       0.175631     -4.591159      5.103396
  H       0.441980     -5.384545      2.870397
  H      -0.642921     -5.789664      0.658454
  H      -3.482774     -2.344787     -0.222084
  H      -5.269061     -2.276388     -0.057438
  H      -6.317947     -0.237026      0.668701
  H      -6.200115      1.906125      1.963029
  H      -2.115316     -0.871675      1.530295
  H      -2.843291     -2.825979      4.005902
  H      -8.398803     -7.415262     13.822952
  H      -8.086051     -5.670890     13.546116
  H      -9.640413     -6.388591     13.063343
  H      -7.997495     -4.945487     11.357523
  H      -7.089242     -7.959504      9.368064
  H      -6.343492     -7.754795      6.987377
  H      -7.028688     -3.413813      4.991789
  H      -5.381716     -3.279349      5.547899
  H      -8.405708     -1.321057      4.562811
  H      -8.262049      1.125514      4.013040
  H      -4.304230     -1.125683      5.815912
  H      -7.553593     -3.671640      9.519141
  N      -2.675949      3.912916      2.531348
  N      -2.367017      3.878607      1.277443
  H      -2.511675      3.019051      0.738067
  H      -2.289470      4.754962      0.760435
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.546537647372
  N      -3.178405      4.634111      5.263954
  Mo     -3.303900      3.022437      4.002782
  N      -4.072915      1.542154      5.294083
  C      -3.010289      0.937443      6.102957
  C      -2.066561      2.037437      6.534149
  N      -1.487963      2.729957      5.332755
  C      -0.948144      4.071638      5.725283
  C      -2.111236      4.949618      6.178250
  C      -0.414006      1.851438      4.719195
  C      -0.770223      1.480436      3.280640
  N      -2.201384      1.410724      3.262178
  H      -1.822994      6.012882      6.112501
  H      -2.389341      4.759378      7.230906
  H      -0.480913      4.497937      4.828082
  H      -0.181982      3.953329      6.507774
  H      -0.302253      0.517316      3.016615
  H      -0.397506      2.249143      2.577289
  H      -0.365805      0.933908      5.316391
  H       0.550607      2.370159      4.781620
  H      -3.436147      0.475536      7.008150
  H      -2.459183      0.149269      5.563193
  H      -2.629114      2.772576      7.119945
  H      -1.241833      1.650511      7.153468
  C     -10.545461     -0.135458      6.799081
  C      -9.708299      1.047667      7.242628
  O     -10.091381      2.213560      7.133258
  N      -8.486793      0.691202      7.765972
  C      -7.453083      1.516969      8.222572
  C      -6.249607      0.896611      8.599144
  C      -5.179367      1.652604      9.060666
  C      -5.312038      3.031854      9.170621
  F      -4.233193      3.751969      9.572129
  C      -6.496876      3.683409      8.810319
  C      -6.654228      5.167004      8.936609
  O      -6.232262      5.785117      9.900573
  C      -7.297377      5.890804      7.737319
  C      -6.574678      5.447640      6.492297
  C      -7.242641      4.826775      5.424548
  C      -6.500649      4.222157      4.416042
  N      -5.163186      4.250646      4.417998
  C      -4.501866      4.890593      5.429632
  C      -5.178945      5.518144      6.478635
  C      -7.560461      2.910068      8.318270
  C       0.393629     -2.767762      6.787349
  C      -0.467615     -2.694927      5.546095
  O      -1.055551     -1.669656      5.194616
  N      -0.507782     -3.866527      4.825076
  C      -1.156813     -4.071328      3.587804
  C      -0.552888     -4.923432      2.650533
  C      -1.139394     -5.143880      1.407717
  C      -2.324828     -4.487433      1.105444
  F      -2.891809     -4.699399     -0.110665
  C      -2.971729     -3.660248      2.028909
  C      -4.274812     -2.983467      1.715541
  O      -5.206681     -3.042464      2.499803
  C      -4.326686     -2.102078      0.452951
  C      -4.225951     -0.693944      1.000603
  C      -5.381589      0.103320      1.110747
  C      -5.327088      1.281887      1.836665
  N      -4.205483      1.661375      2.457615
  C      -3.067719      0.898054      2.368704
  C      -3.027832     -0.265199      1.575739
  C      -2.382918     -3.469813      3.284621
  C      -8.493573     -6.568538     13.151399
  C      -7.945422     -6.937685     11.789023
  O      -7.714367     -8.096164     11.454097
  N      -7.755341     -5.851089     10.954603
  C      -7.331140     -5.827062      9.618191
  C      -6.973196     -6.984414      8.897555
  C      -6.565363     -6.871356      7.572203
  C      -6.509609     -5.625972      6.959796
  F      -6.105765     -5.587350      5.663612
  C      -6.859849     -4.449109      7.641908
  C      -6.852827     -3.065580      7.077131
  O      -7.219696     -2.123183      7.781899
  C      -6.369382     -2.838601      5.655775
  C      -6.345093     -1.392565      5.261934
  C      -7.475409     -0.768505      4.725674
  C      -7.390688      0.591988      4.426501
  N      -6.293366      1.332921      4.609900
  C      -5.188391      0.738011      5.118646
  C      -5.192948     -0.638038      5.440409
  C      -7.269871     -4.587737      8.978424
  H     -10.170722     -0.500454      5.831494
  H     -10.492473     -0.969090      7.513094
  H     -11.584123      0.186059      6.675728
  H      -8.268611     -0.306639      7.761197
  H      -6.153005     -0.186328      8.511062
  H      -4.244269      1.170306      9.336939
  H      -7.182487      6.966429      7.924459
  H      -8.371148      5.661648      7.678105
  H      -8.330053      4.766973      5.407199
  H      -6.977936      3.677559      3.604336
  H      -4.626942      5.958939      7.309060
  H      -8.492557      3.381476      8.019642
  H       1.451955     -2.899228      6.517057
  H       0.284228     -1.838701      7.354966
  H       0.101233     -3.619532      7.417380
  H       0.119470     -4.607882      5.127121
  H       0.395344     -5.408414      2.890206
  H      -0.684055     -5.808685      0.674230
  H      -3.499970     -2.340066     -0.225457
  H      -5.284828     -2.260056     -0.057678
  H      -6.319494     -0.213302      0.657826
  H      -6.195261      1.926804      1.955610
  H      -2.123621     -0.871658      1.532850
  H      -2.873193     -2.820038      4.005559
  H      -8.295376     -7.390142     13.846837
  H      -8.057547     -5.638759     13.542242
  H      -9.583033     -6.428834     13.079745
  H      -7.976181     -4.941840     11.352188
  H      -7.021047     -7.955263      9.383387
  H      -6.289232     -7.755947      6.998038
  H      -7.005536     -3.425212      4.973187
  H      -5.366576     -3.280943      5.552544
  H      -8.397317     -1.326577      4.553852
  H      -8.255068      1.121213      4.010770
  H      -4.296315     -1.132934      5.803274
  H      -7.548156     -3.673859      9.507272
  N      -2.651579      3.916310      2.552090
  N      -2.326739      3.876286      1.301650
  H      -2.479354      3.019909      0.759419
  H      -2.227266      4.750901      0.785488
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.546695337058
  N      -3.179503      4.645738      5.249262
  Mo     -3.308485      3.027233      4.000185
  N      -4.075468      1.550768      5.294087
  C      -3.010936      0.949863      6.103464
  C      -2.070333      2.052724      6.531546
  N      -1.490671      2.740185      5.328545
  C      -0.950631      4.083064      5.714114
  C      -2.113056      4.962754      6.163938
  C      -0.417531      1.860025      4.717106
  C      -0.774047      1.486964      3.278855
  N      -2.205293      1.414454      3.260982
  H      -1.824560      6.025799      6.100599
  H      -2.394160      4.770595      7.215780
  H      -0.484762      4.503188      4.813281
  H      -0.183863      3.969965      6.496831
  H      -0.305970      0.524377      3.013383
  H      -0.401652      2.256687      2.576313
  H      -0.367637      0.944743      5.317716
  H       0.547144      2.378880      4.778067
  H      -3.438888      0.489426      7.008449
  H      -2.457289      0.161214      5.567035
  H      -2.639608      2.788408      7.110277
  H      -1.246018      1.672187      7.155008
  C     -10.535208     -0.138196      6.840010
  C      -9.692206      1.043256      7.273439
  O     -10.081744      2.208672      7.175773
  N      -8.463077      0.687709      7.777011
  C      -7.429696      1.514419      8.232775
  C      -6.221515      0.896733      8.596540
  C      -5.149476      1.655592      9.052196
  C      -5.285115      3.033089      9.167252
  F      -4.203872      3.754742      9.558884
  C      -6.475169      3.682298      8.820859
  C      -6.631159      5.166473      8.938830
  O      -6.198116      5.791955      9.893534
  C      -7.290698      5.880933      7.743349
  C      -6.571968      5.444565      6.492661
  C      -7.242912      4.820091      5.428564
  C      -6.503605      4.222240      4.414023
  N      -5.165829      4.258857      4.405417
  C      -4.504168      4.899233      5.416011
  C      -5.177592      5.524105      6.468476
  C      -7.541334      2.907148      8.336308
  C       0.388060     -2.759960      6.801872
  C      -0.472852     -2.691409      5.560104
  O      -1.072329     -1.671453      5.212453
  N      -0.499301     -3.860910      4.834885
  C      -1.144935     -4.070408      3.597208
  C      -0.535401     -4.920230      2.661336
  C      -1.117614     -5.142020      1.416654
  C      -2.304311     -4.489418      1.110418
  F      -2.865899     -4.700538     -0.108222
  C      -2.957338     -3.666699      2.032971
  C      -4.260308     -2.990701      1.723929
  O      -5.191097     -3.050973      2.509782
  C      -4.321080     -2.112938      0.460478
  C      -4.223906     -0.702525      1.003492
  C      -5.381281      0.092730      1.108994
  C      -5.330784      1.273495      1.832184
  N      -4.211623      1.656092      2.455839
  C      -3.070542      0.896295      2.369245
  C      -3.027840     -0.268936      1.579014
  C      -2.372567     -3.474606      3.290519
  C      -8.532697     -6.583151     13.127906
  C      -7.969609     -6.945020     11.769836
  O      -7.737496     -8.102632     11.432629
  N      -7.774420     -5.856216     10.939986
  C      -7.345105     -5.829199      9.605339
  C      -6.988648     -6.985238      8.881952
  C      -6.578376     -6.868960      7.557664
  C      -6.519158     -5.622038      6.948983
  F      -6.116303     -5.580853      5.652447
  C      -6.865126     -4.446271      7.634660
  C      -6.848686     -3.060458      7.075677
  O      -7.226842     -2.120552      7.777165
  C      -6.364469     -2.832327      5.655062
  C      -6.344157     -1.386596      5.260297
  C      -7.477114     -0.760491      4.731848
  C      -7.393711      0.599945      4.433309
  N      -6.296491      1.341939      4.613329
  C      -5.190326      0.745979      5.116886
  C      -5.191682     -0.631426      5.433703
  C      -7.277566     -4.587817      8.970169
  H     -10.223637     -0.451946      5.833053
  H     -10.419868     -1.001397      7.509953
  H     -11.585621      0.167181      6.801264
  H      -8.243698     -0.310012      7.770783
  H      -6.120822     -0.185728      8.509414
  H      -4.211496      1.175699      9.321319
  H      -7.186775      6.958133      7.928316
  H      -8.361514      5.638802      7.687912
  H      -8.329884      4.752630      5.419018
  H      -6.984282      3.679720      3.602949
  H      -4.622423      5.970340      7.293946
  H      -8.477048      3.375793      8.045685
  H       1.450413     -2.844617      6.528635
  H       0.243944     -1.847883      7.389023
  H       0.128652     -3.635408      7.413425
  H       0.132306     -4.597787      5.138739
  H       0.413732     -5.402182      2.903362
  H      -0.658464     -5.804941      0.683845
  H      -3.499629     -2.347769     -0.225490
  H      -5.282390     -2.276100     -0.042863
  H      -6.317077     -0.225999      0.653226
  H      -6.200403      1.917644      1.946434
  H      -2.122300     -0.873773      1.539768
  H      -2.867205     -2.825774      4.009278
  H      -8.290022     -7.382645     13.835203
  H      -8.149911     -5.625140     13.505599
  H      -9.628443     -6.507638     13.055451
  H      -7.999125     -4.948057     11.337807
  H      -7.039444     -7.957422      9.364831
  H      -6.303983     -7.752498      6.981062
  H      -7.000421     -3.420688      4.973483
  H      -5.360740     -3.272142      5.551628
  H      -8.399243     -1.318628      4.562014
  H      -8.260179      1.128756      4.022089
  H      -4.292932     -1.126308      5.790257
  H      -7.552540     -3.674690      9.501994
  N      -2.665598      3.917682      2.538513
  N      -2.370799      3.834217      1.282236
  H      -2.550771      2.965783      0.768007
  H      -2.257310      4.690285      0.739083
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.546775864403
  N      -3.171801      4.650303      5.245619
  Mo     -3.306532      3.028010      4.004729
  N      -4.073424      1.554688      5.299787
  C      -3.007360      0.953946      6.107220
  C      -2.064829      2.056333      6.532538
  N      -1.485736      2.741765      5.328176
  C      -0.943857      4.084727      5.709593
  C      -2.104602      4.965937      6.159950
  C      -0.415126      1.859627      4.715316
  C      -0.774813      1.487941      3.277598
  N      -2.205955      1.415088      3.263155
  H      -1.815144      6.028689      6.098799
  H      -2.386097      4.771903      7.211438
  H      -0.480061      4.501724      4.806163
  H      -0.175497      3.973504      6.491102
  H      -0.307613      0.525853      3.008601
  H      -0.404493      2.259494      2.575910
  H      -0.364769      0.944726      5.316595
  H       0.550674      2.376730      4.774863
  H      -3.435623      0.495290      7.013009
  H      -2.455840      0.163573      5.570923
  H      -2.634880      2.792844      7.109507
  H      -1.240247      1.677080      7.156362
  C     -10.531749     -0.125178      6.800557
  C      -9.692488      1.048980      7.260088
  O     -10.082230      2.215448      7.172245
  N      -8.463051      0.688936      7.758446
  C      -7.431977      1.511577      8.226710
  C      -6.227791      0.889779      8.596032
  C      -5.157458      1.644682      9.062720
  C      -5.290587      3.021906      9.181271
  F      -4.209856      3.739100      9.582237
  C      -6.476962      3.675632      8.829858
  C      -6.625671      5.160773      8.945370
  O      -6.184140      5.787046      9.895760
  C      -7.281439      5.876911      7.749622
  C      -6.562495      5.442814      6.498063
  C      -7.235083      4.819703      5.433691
  C      -6.497672      4.226227      4.415566
  N      -5.159582      4.265528      4.402252
  C      -4.497166      4.902417      5.414402
  C      -5.168371      5.522899      6.470871
  C      -7.541697      2.904442      8.335878
  C       0.390291     -2.771471      6.806853
  C      -0.473283     -2.701119      5.566841
  O      -1.080773     -1.683300      5.226923
  N      -0.493740     -3.866394      4.834777
  C      -1.139233     -4.072527      3.596661
  C      -0.527013     -4.915065      2.655836
  C      -1.109131     -5.132434      1.410386
  C      -2.298417     -4.482748      1.107709
  F      -2.859470     -4.688540     -0.111941
  C      -2.954110     -3.667739      2.034860
  C      -4.259250     -2.993465      1.734174
  O      -5.184342     -3.052127      2.527027
  C      -4.331015     -2.115107      0.472362
  C      -4.232226     -0.704378      1.014389
  C      -5.388806      0.092130      1.121450
  C      -5.335368      1.274265      1.842888
  N      -4.214310      1.656679      2.463330
  C      -3.073964      0.895503      2.375018
  C      -3.034804     -0.270840      1.586503
  C      -2.369270     -3.480141      3.293620
  C      -8.541020     -6.587516     13.123871
  C      -7.960095     -6.941502     11.771371
  O      -7.700598     -8.095616     11.441959
  N      -7.778629     -5.852649     10.938674
  C      -7.342592     -5.823967      9.606176
  C      -6.968841     -6.977554      8.887538
  C      -6.555256     -6.859906      7.564410
  C      -6.508790     -5.614101      6.952507
  F      -6.102558     -5.571669      5.657019
  C      -6.871031     -4.440710      7.633621
  C      -6.867301     -3.056224      7.071243
  O      -7.255870     -2.118194      7.769651
  C      -6.370137     -2.826255      5.655157
  C      -6.347788     -1.379961      5.262986
  C      -7.479065     -0.749967      4.735065
  C      -7.392429      0.609858      4.438314
  N      -6.294406      1.349972      4.620559
  C      -5.189994      0.751457      5.123595
  C      -5.193229     -0.626999      5.437489
  C      -7.286685     -4.583420      8.968097
  H     -10.267244     -0.367746      5.760715
  H     -10.367049     -1.025760      7.407660
  H     -11.588746      0.158463      6.831156
  H      -8.242703     -0.308636      7.743295
  H      -6.127713     -0.192511      8.506400
  H      -4.222291      1.161911      9.337705
  H      -7.177601      6.953850      7.936517
  H      -8.351979      5.634685      7.688836
  H      -8.322017      4.750183      5.426911
  H      -6.980641      3.688972      3.602329
  H      -4.611127      5.968452      7.295361
  H      -8.475288      3.375262      8.041789
  H       1.454222     -2.809295      6.528921
  H       0.215157     -1.880023      7.416914
  H       0.165248     -3.670927      7.396687
  H       0.140566     -4.602201      5.135533
  H       0.424044     -5.394893      2.894688
  H      -0.648190     -5.789699      0.673539
  H      -3.516420     -2.347452     -0.222721
  H      -5.296802     -2.279564     -0.022108
  H      -6.325682     -0.225788      0.667288
  H      -6.204237      1.919494      1.958043
  H      -2.129754     -0.876470      1.546108
  H      -2.866296     -2.836734      4.015600
  H      -8.235150     -7.348511     13.849315
  H      -8.234785     -5.593582     13.477379
  H      -9.639533     -6.602618     13.055140
  H      -8.022496     -4.947041     11.330779
  H      -7.008904     -7.948833      9.373249
  H      -6.268071     -7.741664      6.991269
  H      -7.001016     -3.414453      4.968768
  H      -5.365315     -3.265285      5.559039
  H      -8.402226     -1.305655      4.562659
  H      -8.257532      1.140204      4.025984
  H      -4.294441     -1.124147      5.791523
  H      -7.574313     -3.672141      9.496479
  N      -2.675065      3.918375      2.533125
  N      -2.421530      3.798051      1.270967
  H      -2.609393      2.913868      0.787385
  H      -2.307604      4.636351      0.701201
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.546877549484
  N      -3.169927      4.642353      5.251516
  Mo     -3.306606      3.025916      4.008471
  N      -4.065554      1.549439      5.303618
  C      -2.997973      0.946160      6.104991
  C      -2.054782      2.047611      6.530456
  N      -1.480523      2.736381      5.325562
  C      -0.938711      4.079774      5.705448
  C      -2.098352      4.961364      6.159271
  C      -0.411815      1.855170      4.707975
  C      -0.775124      1.489394      3.270194
  N      -2.205928      1.414972      3.260099
  H      -1.810692      6.024336      6.095038
  H      -2.374297      4.768413      7.212422
  H      -0.477600      4.496755      4.800555
  H      -0.168136      3.969048      6.484937
  H      -0.307628      0.528891      2.995560
  H      -0.408293      2.264586      2.570752
  H      -0.361676      0.938203      5.306247
  H       0.555277      2.369978      4.768122
  H      -3.424766      0.485807      7.010891
  H      -2.449823      0.155979      5.564784
  H      -2.624375      2.782263      7.110215
  H      -1.228263      1.667843      7.151513
  C     -10.546143     -0.114566      6.790964
  C      -9.705009      1.053109      7.264750
  O     -10.095003      2.220334      7.185830
  N      -8.474694      0.689863      7.758039
  C      -7.441829      1.510642      8.226072
  C      -6.238973      0.886683      8.595837
  C      -5.168244      1.639682      9.063970
  C      -5.299268      3.017290      9.183329
  F      -4.217807      3.731466      9.587223
  C      -6.484358      3.673756      8.830442
  C      -6.628334      5.159750      8.942986
  O      -6.182072      5.789028      9.889100
  C      -7.283755      5.873757      7.746605
  C      -6.562343      5.438467      6.497316
  C      -7.233471      4.814093      5.432265
  C      -6.494615      4.223841      4.413821
  N      -5.155948      4.265303      4.401235
  C      -4.495408      4.898518      5.416407
  C      -5.168249      5.517428      6.472669
  C      -7.549158      2.903811      8.335125
  C       0.438311     -2.771511      6.782148
  C      -0.435277     -2.701692      5.548985
  O      -1.050037     -1.685605      5.217233
  N      -0.454042     -3.863288      4.811535
  C      -1.104996     -4.065413      3.575404
  C      -0.490326     -4.893760      2.623693
  C      -1.078010     -5.106530      1.380258
  C      -2.275515     -4.466400      1.089898
  F      -2.841959     -4.668494     -0.127658
  C      -2.933644     -3.665167      2.027367
  C      -4.246936     -2.999962      1.742272
  O      -5.161649     -3.063810      2.546798
  C      -4.340103     -2.119609      0.483226
  C      -4.242289     -0.708983      1.025925
  C      -5.400208      0.084886      1.141501
  C      -5.343774      1.267457      1.862420
  N      -4.218998      1.653335      2.473865
  C      -3.077966      0.893976      2.377525
  C      -3.042176     -0.272403      1.589145
  C      -2.342720     -3.482690      3.284840
  C      -8.576799     -6.585504     13.128546
  C      -7.976301     -6.933339     11.783135
  O      -7.687396     -8.083670     11.464667
  N      -7.810522     -5.846503     10.944652
  C      -7.364296     -5.818023      9.615406
  C      -6.977336     -6.970742      8.902246
  C      -6.556354     -6.853558      7.581398
  C      -6.514119     -5.608974      6.966764
  F      -6.100289     -5.567049      5.673627
  C      -6.888755     -4.436374      7.642521
  C      -6.889857     -3.053212      7.077181
  O      -7.300706     -2.118008      7.766881
  C      -6.380184     -2.823081      5.665078
  C      -6.353587     -1.376353      5.275530
  C      -7.484879     -0.739462      4.755157
  C      -7.392828      0.619649      4.459906
  N      -6.290446      1.354348      4.637561
  C      -5.185877      0.749993      5.132321
  C      -5.193494     -0.629286      5.443792
  C      -7.312612     -4.578618      8.974566
  H     -10.342054     -0.286855      5.723464
  H     -10.329700     -1.046166      7.330949
  H     -11.605070      0.142790      6.898855
  H      -8.253723     -0.307578      7.736829
  H      -6.139568     -0.195569      8.504395
  H      -4.233610      1.155156      9.339501
  H      -7.181948      6.951099      7.932061
  H      -8.353704      5.629120      7.681485
  H      -8.320373      4.742337      5.424898
  H      -6.976794      3.690608      3.597405
  H      -4.611614      5.962026      7.298086
  H      -8.483380      3.374960      8.042885
  H       1.500442     -2.760582      6.494575
  H       0.235501     -1.902090      7.415143
  H       0.253323     -3.692972      7.351396
  H       0.184855     -4.597662      5.105973
  H       0.467012     -5.366059      2.852518
  H      -0.615396     -5.752933      0.634805
  H      -3.534286     -2.345659     -0.224129
  H      -5.311652     -2.288544      0.001585
  H      -6.339533     -0.234752      0.693616
  H      -6.213443      1.910325      1.984306
  H      -2.135870     -0.875800      1.542303
  H      -2.841976     -2.850182      4.014907
  H      -8.213685     -7.302444     13.872727
  H      -8.347879     -5.562505     13.456310
  H      -9.670836     -6.688492     13.064114
  H      -8.073737     -4.943192     11.329184
  H      -7.012709     -7.940898      9.390553
  H      -6.259581     -7.734799      7.012298
  H      -7.006635     -3.410453      4.973992
  H      -5.374947     -3.262845      5.577120
  H      -8.412508     -1.289393      4.587749
  H      -8.257653      1.154430      4.052003
  H      -4.293880     -1.130919      5.790823
  H      -7.610077     -3.667970      9.498696
  N      -2.673162      3.920418      2.535143
  N      -2.428922      3.771974      1.273779
  H      -2.619622      2.877762      0.810309
  H      -2.307958      4.596991      0.686441
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.546979831975
  N      -3.167848      4.635178      5.258528
  Mo     -3.308169      3.024669      4.014353
  N      -4.063658      1.546117      5.308447
  C      -2.995773      0.940425      6.107027
  C      -2.050009      2.040332      6.532029
  N      -1.477859      2.729928      5.325917
  C      -0.934349      4.072852      5.704054
  C      -2.092062      4.955975      6.160453
  C      -0.411359      1.847638      4.705327
  C      -0.777167      1.487089      3.267225
  N      -2.207880      1.414744      3.259383
  H      -1.804768      6.018761      6.092255
  H      -2.363346      4.765216      7.215185
  H      -0.474583      4.489345      4.798205
  H      -0.162350      3.961685      6.482128
  H      -0.311108      0.526915      2.988610
  H      -0.410994      2.264034      2.569543
  H      -0.362972      0.928971      5.301292
  H       0.557382      2.359354      4.766825
  H      -3.422537      0.481017      7.013731
  H      -2.451477      0.148356      5.565436
  H      -2.617825      2.775299      7.113281
  H      -1.222705      1.659658      7.151591
  C     -10.551820     -0.099532      6.762300
  C      -9.710305      1.061845      7.251703
  O     -10.099078      2.229808      7.176740
  N      -8.484482      0.694733      7.753112
  C      -7.451359      1.513717      8.224665
  C      -6.250020      0.887746      8.596648
  C      -5.180088      1.639088      9.068237
  C      -5.310156      3.016942      9.188940
  F      -4.228778      3.728570      9.597097
  C      -6.493610      3.675728      8.833185
  C      -6.632225      5.162609      8.943580
  O      -6.182092      5.793260      9.886748
  C      -7.284173      5.876425      7.745521
  C      -6.560681      5.439294      6.498267
  C      -7.231047      4.816707      5.431100
  C      -6.491673      4.226816      4.413036
  N      -5.152628      4.267125      4.403021
  C      -4.493243      4.895940      5.421013
  C      -5.166228      5.514593      6.477003
  C      -7.557406      2.906900      8.334763
  C       0.458121     -2.780067      6.774059
  C      -0.420676     -2.709337      5.544536
  O      -1.045938     -1.696116      5.223410
  N      -0.432211     -3.864855      4.797962
  C      -1.083319     -4.061352      3.560876
  C      -0.461937     -4.873980      2.599945
  C      -1.050040     -5.081110      1.355897
  C      -2.254578     -4.450499      1.073623
  F      -2.821406     -4.648032     -0.144354
  C      -2.918766     -3.664087      2.019463
  C      -4.238803     -3.007734      1.744625
  O      -5.148257     -3.081364      2.554302
  C      -4.346858     -2.122724      0.490179
  C      -4.251364     -0.713264      1.036021
  C      -5.410056      0.079547      1.154853
  C      -5.351490      1.263620      1.873575
  N      -4.224735      1.652386      2.479933
  C      -3.083871      0.892174      2.382154
  C      -3.050324     -0.274987      1.595095
  C      -2.327312     -3.488392      3.278212
  C      -8.574630     -6.585365     13.139011
  C      -7.967919     -6.928060     11.795199
  O      -7.661415     -8.075540     11.482499
  N      -7.818956     -5.843126     10.951217
  C      -7.373225     -5.814877      9.621711
  C      -6.981983     -6.967104      8.909950
  C      -6.562139     -6.850117      7.588740
  C      -6.524373     -5.606193      6.972503
  F      -6.110606     -5.564497      5.679358
  C      -6.903605     -4.434062      7.646624
  C      -6.909396     -3.051508      7.079969
  O      -7.324866     -2.117559      7.768847
  C      -6.394802     -2.820038      5.669407
  C      -6.362766     -1.372369      5.283741
  C      -7.492949     -0.730006      4.767116
  C      -7.395255      0.628104      4.471120
  N      -6.289569      1.357946      4.646785
  C      -5.186621      0.749598      5.139618
  C      -5.198664     -0.630113      5.450169
  C      -7.326660     -4.576159      8.979048
  H     -10.408346     -0.201050      5.675699
  H     -10.287415     -1.056476      7.231388
  H     -11.608369      0.126291      6.942976
  H      -8.262569     -0.302495      7.726363
  H      -6.150557     -0.194291      8.501521
  H      -4.245306      1.154093      9.344780
  H      -7.182343      6.953882      7.930162
  H      -8.354074      5.632171      7.675624
  H      -8.318068      4.745737      5.422165
  H      -6.973324      3.697959      3.593466
  H      -4.609349      5.956683      7.303625
  H      -8.491521      3.378530      8.042494
  H       1.517288     -2.712184      6.482839
  H       0.220952     -1.939220      7.433312
  H       0.317469     -3.725234      7.316276
  H       0.212250     -4.596985      5.085759
  H       0.500693     -5.338540      2.822564
  H      -0.582539     -5.715718      0.603319
  H      -3.546281     -2.341686     -0.225366
  H      -5.321580     -2.294678      0.016008
  H      -6.350499     -0.240904      0.709909
  H      -6.221352      1.905988      1.997258
  H      -2.143094     -0.876737      1.544720
  H      -2.832403     -2.868634      4.015258
  H      -8.155967     -7.257232     13.896435
  H      -8.415079     -5.541425     13.440217
  H      -9.659051     -6.767758     13.090123
  H      -8.093314     -4.941589     11.331857
  H      -7.012473     -7.936532      9.400047
  H      -6.262067     -7.730998      7.020776
  H      -7.021139     -3.404583      4.975949
  H      -5.390710     -3.263054      5.584077
  H      -8.424466     -1.274481      4.603552
  H      -8.258880      1.166376      4.064703
  H      -4.299075     -1.134707      5.794711
  H      -7.627125     -3.665803      9.502034
  N      -2.672851      3.920274      2.537322
  N      -2.428030      3.739334      1.279701
  H      -2.632216      2.837867      0.836323
  H      -2.294045      4.549302      0.674540
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.547140669203
  N      -3.167009      4.617147      5.276428
  Mo     -3.307501      3.019709      4.022512
  N      -4.061933      1.536762      5.312215
  C      -2.996463      0.926382      6.109813
  C      -2.047442      2.022858      6.537594
  N      -1.475758      2.714704      5.332015
  C      -0.930299      4.056092      5.711907
  C      -2.086291      4.940914      6.170974
  C      -0.411296      1.830844      4.709736
  C      -0.775559      1.479049      3.269506
  N      -2.206089      1.411884      3.258795
  H      -1.799687      6.003473      6.096073
  H      -2.351614      4.754575      7.227960
  H      -0.469654      4.474033      4.807183
  H      -0.158347      3.941952      6.489629
  H      -0.311549      0.518667      2.987758
  H      -0.406284      2.257623      2.575391
  H      -0.369676      0.908652      5.300816
  H       0.560030      2.336969      4.777455
  H      -3.424620      0.467169      7.016215
  H      -2.456373      0.132758      5.566341
  H      -2.611892      2.757906      7.122099
  H      -1.220275      1.638518      7.155170
  C     -10.552516     -0.089149      6.718630
  C      -9.712572      1.068263      7.220898
  O     -10.096390      2.237111      7.136243
  N      -8.497858      0.698286      7.746925
  C      -7.465714      1.516612      8.222487
  C      -6.267180      0.889461      8.602611
  C      -5.199746      1.640053      9.079674
  C      -5.329539      3.018684      9.199027
  F      -4.250667      3.728828      9.615572
  C      -6.510035      3.678699      8.834058
  C      -6.646443      5.166059      8.942514
  O      -6.199347      5.798370      9.885761
  C      -7.291595      5.878682      7.740017
  C      -6.562991      5.437324      6.497596
  C      -7.229742      4.817535      5.426228
  C      -6.487156      4.225706      4.411708
  N      -5.147877      4.262634      4.409908
  C      -4.491712      4.886269      5.432594
  C      -5.167798      5.506441      6.485314
  C      -7.570566      2.909824      8.329649
  C       0.481836     -2.775156      6.752592
  C      -0.403516     -2.707231      5.527685
  O      -1.030335     -1.694204      5.208871
  N      -0.417053     -3.862045      4.780573
  C      -1.070183     -4.055069      3.543630
  C      -0.445368     -4.856276      2.575465
  C      -1.035512     -5.059567      1.331924
  C      -2.245428     -4.435895      1.057295
  F      -2.814296     -4.631046     -0.159993
  C      -2.912584     -3.659687      2.009836
  C      -4.237747     -3.009720      1.741384
  O      -5.144126     -3.091924      2.553600
  C      -4.354165     -2.120153      0.490602
  C      -4.257801     -0.712346      1.040467
  C      -5.415809      0.081350      1.163245
  C      -5.353474      1.265020      1.882198
  N      -4.224658      1.653754      2.484902
  C      -3.085409      0.891159      2.384736
  C      -3.055270     -0.275645      1.596907
  C      -2.319033     -3.489038      3.268603
  C      -8.544239     -6.572622     13.164313
  C      -7.946942     -6.915152     11.816389
  O      -7.624098     -8.060101     11.510539
  N      -7.821677     -5.834733     10.962904
  C      -7.382167     -5.809303      9.631196
  C      -6.992027     -6.962719      8.920653
  C      -6.577490     -6.848392      7.597545
  C      -6.543398     -5.605812      6.978315
  F      -6.134031     -5.566525      5.683738
  C      -6.922934     -4.432674      7.650658
  C      -6.932691     -3.051575      7.080835
  O      -7.356914     -2.118437      7.765839
  C      -6.411647     -2.820356      5.672049
  C      -6.373593     -1.372129      5.289301
  C      -7.502041     -0.724638      4.774938
  C      -7.398472      0.633009      4.479143
  N      -6.289103      1.357405      4.653372
  C      -5.187987      0.744424      5.144598
  C      -5.205934     -0.635177      5.455448
  C      -7.341185     -4.572271      8.984929
  H     -10.459771     -0.131557      5.622477
  H     -10.250646     -1.062312      7.127212
  H     -11.604358      0.105879      6.956265
  H      -8.275712     -0.298941      7.719643
  H      -6.168532     -0.192615      8.505778
  H      -4.266066      1.154994      9.361325
  H      -7.189395      6.956439      7.922350
  H      -8.361624      5.635835      7.664639
  H      -8.316949      4.749552      5.411588
  H      -6.965502      3.699751      3.588329
  H      -4.613167      5.944391      7.315633
  H      -8.503057      3.381722      8.032229
  H       1.535913     -2.659690      6.457455
  H       0.218221     -1.957978      7.431466
  H       0.380399     -3.736547      7.274340
  H       0.228998     -4.594041      5.065074
  H       0.521600     -5.314609      2.792236
  H      -0.565425     -5.685484      0.573666
  H      -3.556294     -2.335251     -0.229087
  H      -5.330672     -2.291929      0.020152
  H      -6.357817     -0.237750      0.720708
  H      -6.222413      1.908057      2.008415
  H      -2.148428     -0.877695      1.543180
  H      -2.827235     -2.878657      4.011366
  H      -8.070598     -7.198525     13.929159
  H      -8.443150     -5.513850     13.437129
  H      -9.615708     -6.823432     13.143724
  H      -8.103513     -4.934077     11.339941
  H      -7.018266     -7.930806      9.413657
  H      -6.278327     -7.730216      7.030551
  H      -7.036235     -3.402878      4.975393
  H      -5.408428     -3.266347      5.592000
  H      -8.437365     -1.263525      4.614604
  H      -8.260342      1.175308      4.073891
  H      -4.307528     -1.142571      5.800006
  H      -7.641291     -3.661023      9.506588
  N      -2.660991      3.921816      2.549875
  N      -2.401359      3.726509      1.296974
  H      -2.604225      2.821060      0.861334
  H      -2.258768      4.530310      0.685499
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.547268305214
  N      -3.166561      4.604373      5.289556
  Mo     -3.306516      3.017977      4.027017
  N      -4.062947      1.531653      5.311961
  C      -2.999629      0.916969      6.109444
  C      -2.047078      2.009917      6.540394
  N      -1.474830      2.704169      5.335970
  C      -0.927856      4.043898      5.718634
  C      -2.082676      4.929837      6.179273
  C      -0.411551      1.819367      4.712660
  C      -0.773153      1.475395      3.270056
  N      -2.203619      1.413319      3.255625
  H      -1.796305      5.992140      6.098767
  H      -2.344073      4.747523      7.237859
  H      -0.465469      4.463820      4.815761
  H      -0.156672      3.926966      6.496745
  H      -0.310547      0.515005      2.985934
  H      -0.400793      2.255298      2.579152
  H      -0.376217      0.893583      5.298550
  H       0.561644      2.321083      4.786723
  H      -3.428538      0.457729      7.015568
  H      -2.462829      0.122309      5.564178
  H      -2.607354      2.744993      7.128933
  H      -1.220269      1.621021      7.155644
  C     -10.547562     -0.083973      6.689037
  C      -9.706639      1.071619      7.194086
  O     -10.086332      2.240892      7.098887
  N      -8.502244      0.700249      7.742524
  C      -7.471517      1.519095      8.220542
  C      -6.274382      0.892238      8.607031
  C      -5.209845      1.643179      9.088916
  C      -5.341073      3.022272      9.207562
  F      -4.265074      3.732676      9.630635
  C      -6.519723      3.681764      8.835264
  C      -6.656447      5.169221      8.942919
  O      -6.215915      5.802027      9.888671
  C      -7.296888      5.880508      7.736824
  C      -6.564723      5.436658      6.497522
  C      -7.228686      4.820882      5.422118
  C      -6.483850      4.226658      4.410356
  N      -5.144712      4.259813      4.415635
  C      -4.490723      4.879399      5.441885
  C      -5.168778      5.500493      6.492397
  C      -7.576970      2.912006      8.326026
  C       0.483642     -2.778949      6.751918
  C      -0.403534     -2.711433      5.528459
  O      -1.027782     -1.696675      5.209749
  N      -0.420021     -3.865840      4.781140
  C      -1.070313     -4.054014      3.541581
  C      -0.440982     -4.847513      2.570052
  C      -1.029297     -5.047290      1.325123
  C      -2.241616     -4.427272      1.052725
  F      -2.808968     -4.620495     -0.165567
  C      -2.912413     -3.657239      2.007951
  C      -4.240202     -3.011489      1.739512
  O      -5.147226     -3.099602      2.550307
  C      -4.357356     -2.118129      0.491300
  C      -4.260588     -0.711444      1.043406
  C      -5.417856      0.083589      1.166079
  C      -5.353471      1.267809      1.883784
  N      -4.223716      1.657281      2.484617
  C      -3.085686      0.892481      2.385069
  C      -3.057548     -0.275623      1.599086
  C      -2.320745     -3.490830      3.268159
  C      -8.504771     -6.563831     13.180421
  C      -7.918300     -6.905335     11.827583
  O      -7.588641     -8.048888     11.523437
  N      -7.813923     -5.828310     10.967149
  C      -7.382715     -5.804604      9.632652
  C      -6.996703     -6.958998      8.921387
  C      -6.589462     -6.846478      7.595875
  C      -6.558608     -5.604626      6.974917
  F      -6.155859     -5.566802      5.678329
  C      -6.935545     -4.430685      7.647509
  C      -6.949066     -3.050675      7.075585
  O      -7.374238     -2.117615      7.760424
  C      -6.426183     -2.819117      5.667150
  C      -6.383214     -1.370237      5.287028
  C      -7.509830     -0.719669      4.772601
  C      -7.402003      0.638021      4.477374
  N      -6.290260      1.358464      4.651921
  C      -5.191005      0.742518      5.144038
  C      -5.213695     -0.636906      5.455420
  C      -7.346599     -4.568615      8.984222
  H     -10.516595     -0.071595      5.588708
  H     -10.205908     -1.067594      7.035861
  H     -11.589373      0.076755      6.990360
  H      -8.278435     -0.296704      7.713874
  H      -6.175862     -0.189825      8.508739
  H      -4.276407      1.159476      9.374430
  H      -7.195115      6.958675      7.916994
  H      -8.367012      5.638376      7.658984
  H      -8.316070      4.756483      5.402576
  H      -6.959559      3.702147      3.584582
  H      -4.615743      5.933996      7.326101
  H      -8.508114      3.383625      8.023683
  H       1.531901     -2.615663      6.458296
  H       0.192086     -1.987981      7.450365
  H       0.419861     -3.755389      7.250824
  H       0.224383     -4.599560      5.064859
  H       0.527690     -5.302730      2.785795
  H      -0.555986     -5.667728      0.564365
  H      -3.558628     -2.331691     -0.227928
  H      -5.333490     -2.288706      0.019807
  H      -6.360581     -0.235042      0.724754
  H      -6.221645      1.911914      2.009541
  H      -2.151044     -0.878075      1.544716
  H      -2.832983     -2.887462      4.013959
  H      -7.981735     -7.145523     13.948374
  H      -8.457486     -5.495545     13.429120
  H      -9.560136     -6.875682     13.188849
  H      -8.099357     -4.928396     11.343050
  H      -7.019967     -7.926336      9.416047
  H      -6.293609     -7.729052      7.028311
  H      -7.051517     -3.398830      4.968926
  H      -5.424507     -3.268844      5.588638
  H      -8.447681     -1.254551      4.613909
  H      -8.262268      1.183343      4.072593
  H      -4.316989     -1.146060      5.802493
  H      -7.644580     -3.656738      9.506002
  N      -2.653239      3.926841      2.557596
  N      -2.386636      3.719586      1.308028
  H      -2.597351      2.813214      0.878001
  H      -2.233643      4.518063      0.692095
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.547444915760
  N      -3.167534      4.589909      5.303826
  Mo     -3.304549      3.016310      4.029755
  N      -4.064067      1.526224      5.309650
  C      -3.003805      0.907807      6.108569
  C      -2.048602      1.997473      6.543514
  N      -1.474738      2.693593      5.340758
  C      -0.926513      4.031574      5.726918
  C      -2.080708      4.918562      6.188354
  C      -0.412069      1.807356      4.718384
  C      -0.768547      1.470956      3.272843
  N      -2.198948      1.415735      3.251639
  H      -1.794932      5.980576      6.100467
  H      -2.338140      4.741915      7.248773
  H      -0.461355      4.453807      4.826618
  H      -0.156855      3.911564      6.506103
  H      -0.307722      0.509972      2.987887
  H      -0.390732      2.251258      2.585453
  H      -0.384703      0.877848      5.298741
  H       0.562878      2.304448      4.800320
  H      -3.433630      0.448459      7.014181
  H      -2.468829      0.112654      5.562270
  H      -2.604397      2.732649      7.136217
  H      -1.222549      1.603546      7.156611
  C     -10.543304     -0.092522      6.686351
  C      -9.700476      1.067328      7.178297
  O     -10.074092      2.235972      7.057216
  N      -8.506956      0.700248      7.753079
  C      -7.477077      1.523952      8.224924
  C      -6.278090      0.901335      8.614033
  C      -5.216087      1.656288      9.094198
  C      -5.351746      3.035691      9.209217
  F      -4.278631      3.750379      9.632140
  C      -6.531472      3.690810      8.832923
  C      -6.672124      5.178206      8.939289
  O      -6.240109      5.811560      9.888325
  C      -7.305125      5.887841      7.727755
  C      -6.568416      5.439629      6.492874
  C      -7.228558      4.827831      5.413227
  C      -6.480606      4.228335      4.406361
  N      -5.141988      4.255124      4.421792
  C      -4.490730      4.872040      5.451198
  C      -5.171594      5.496979      6.497128
  C      -7.586061      2.916643      8.325212
  C       0.479047     -2.772914      6.752350
  C      -0.406342     -2.708939      5.527691
  O      -1.023308     -1.691741      5.202272
  N      -0.431209     -3.867839      4.787880
  C      -1.078024     -4.055074      3.545937
  C      -0.445998     -4.847621      2.575484
  C      -1.031656     -5.046851      1.329183
  C      -2.243498     -4.426675      1.054957
  F      -2.808435     -4.620532     -0.164426
  C      -2.916235     -3.656361      2.008822
  C      -4.243963     -3.011573      1.734666
  O      -5.155898     -3.104960      2.539137
  C      -4.354268     -2.115232      0.487885
  C      -4.257296     -0.709516      1.041788
  C      -5.413783      0.087212      1.162002
  C      -5.348768      1.271832      1.878693
  N      -4.219120      1.661870      2.479850
  C      -3.082301      0.894741      2.383187
  C      -3.054814     -0.275100      1.599571
  C      -2.327541     -3.491226      3.270311
  C      -8.451252     -6.558193     13.194454
  C      -7.892119     -6.901936     11.830692
  O      -7.562419     -8.045176     11.525225
  N      -7.804682     -5.827149     10.965714
  C      -7.385204     -5.804428      9.627411
  C      -7.013434     -6.960439      8.911185
  C      -6.616338     -6.848800      7.582534
  C      -6.582192     -5.606186      6.963143
  F      -6.189454     -5.568869      5.663617
  C      -6.946551     -4.430795      7.640308
  C      -6.956808     -3.050296      7.069903
  O      -7.374396     -2.116370      7.758418
  C      -6.440458     -2.818441      5.658919
  C      -6.392436     -1.368781      5.281617
  C      -7.517091     -0.715547      4.766467
  C      -7.405014      0.642218      4.471408
  N      -6.290973      1.358687      4.646377
  C      -5.193797      0.740162      5.140718
  C      -5.221458     -0.638922      5.453091
  C      -7.347378     -4.567984      8.980175
  H     -10.573464     -0.044789      5.587201
  H     -10.166187     -1.078185      6.986396
  H     -11.571311      0.037920      7.046236
  H      -8.280984     -0.296432      7.730255
  H      -6.178131     -0.180789      8.516958
  H      -4.280563      1.177173      9.380921
  H      -7.202582      6.966451      7.905030
  H      -8.375686      5.648098      7.647682
  H      -8.316110      4.768846      5.386991
  H      -6.952666      3.703361      3.578900
  H      -4.621248      5.926505      7.334635
  H      -8.517597      3.385551      8.019797
  H       1.520976     -2.566075      6.463545
  H       0.160560     -2.005439      7.465394
  H       0.449368     -3.760046      7.232669
  H       0.207980     -4.604569      5.075436
  H       0.522447     -5.302202      2.793438
  H      -0.556408     -5.666783      0.569248
  H      -3.551060     -2.329439     -0.226142
  H      -5.327851     -2.283255      0.010423
  H      -6.356432     -0.230841      0.720132
  H      -6.216356      1.917119      2.002210
  H      -2.148905     -0.878544      1.547096
  H      -2.842068     -2.889512      4.015980
  H      -7.882199     -7.103840     13.956526
  H      -8.439967     -5.484642     13.423488
  H      -9.491564     -6.913486     13.240979
  H      -8.084697     -4.926719     11.344321
  H      -7.039507     -7.928282      9.404705
  H      -6.331546     -7.732527      7.011136
  H      -7.071422     -3.393677      4.962165
  H      -5.441678     -3.273755      5.575677
  H      -8.457027     -1.246740      4.608169
  H      -8.263325      1.190411      4.066460
  H      -4.327058     -1.149764      5.803765
  H      -7.635711     -3.654975      9.505362
  N      -2.639787      3.931406      2.566664
  N      -2.355130      3.722496      1.321190
  H      -2.565181      2.816991      0.888813
  H      -2.194330      4.521004      0.707137
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.547573466396
  N      -3.167317      4.578145      5.316636
  Mo     -3.301153      3.014104      4.032606
  N      -4.068741      1.522450      5.307001
  C      -3.012273      0.900784      6.109088
  C      -2.054422      1.986861      6.548717
  N      -1.476060      2.683793      5.348649
  C      -0.926192      4.019609      5.739209
  C      -2.080013      4.907746      6.199821
  C      -0.413733      1.795880      4.728341
  C      -0.763607      1.466593      3.279398
  N      -2.194023      1.417815      3.250020
  H      -1.793594      5.969369      6.107903
  H      -2.336912      4.734778      7.260916
  H      -0.457127      4.443634      4.841850
  H      -0.159071      3.896480      6.520427
  H      -0.304194      0.505234      2.993704
  H      -0.379924      2.247660      2.596114
  H      -0.394601      0.862811      5.303200
  H       0.562688      2.288643      4.818325
  H      -3.444155      0.441162      7.013500
  H      -2.477600      0.105440      5.562803
  H      -2.606478      2.722617      7.144210
  H      -1.230511      1.587397      7.161131
  C     -10.531758     -0.097982      6.675545
  C      -9.686369      1.065054      7.154965
  O     -10.055734      2.232925      7.015715
  N      -8.502119      0.701355      7.750810
  C      -7.475315      1.528450      8.223379
  C      -6.275906      0.909292      8.617783
  C      -5.217444      1.667243      9.100833
  C      -5.357443      3.046612      9.213995
  F      -4.288110      3.765219      9.640148
  C      -6.537227      3.697764      8.832275
  C      -6.683453      5.184702      8.938533
  O      -6.264209      5.817382      9.893588
  C      -7.310767      5.892395      7.722631
  C      -6.570474      5.441669      6.490786
  C      -7.227528      4.834356      5.407419
  C      -6.477147      4.230475      4.404365
  N      -5.139188      4.250628      4.427936
  C      -4.489753      4.865414      5.460118
  C      -5.172979      5.493442      6.502377
  C      -7.588073      2.920686      8.321397
  C       0.469180     -2.764171      6.754277
  C      -0.415640     -2.704979      5.529279
  O      -1.018876     -1.683377      5.191913
  N      -0.452554     -3.870494      4.800554
  C      -1.095385     -4.058567      3.556272
  C      -0.463286     -4.856395      2.590316
  C      -1.046298     -5.057130      1.342896
  C      -2.254879     -4.432844      1.063750
  F      -2.817304     -4.628610     -0.156612
  C      -2.927208     -3.656532      2.013081
  C      -4.252001     -3.008725      1.730301
  O      -5.170257     -3.102152      2.527486
  C      -4.350147     -2.110787      0.483694
  C      -4.251354     -0.705737      1.038078
  C      -5.406374      0.093659      1.154292
  C      -5.341223      1.278327      1.870530
  N      -4.212348      1.667090      2.474350
  C      -3.077031      0.897251      2.381375
  C      -3.049731     -0.274019      1.599803
  C      -2.341493     -3.489985      3.275365
  C      -8.399502     -6.552820     13.203795
  C      -7.858568     -6.897219     11.832881
  O      -7.532708     -8.040888     11.524756
  N      -7.788407     -5.824840     10.963515
  C      -7.380017     -5.803174      9.621719
  C      -7.018285     -6.960336      8.902263
  C      -6.630617     -6.849721      7.570739
  C      -6.596882     -5.606951      6.951511
  F      -6.213522     -5.570222      5.649314
  C      -6.952674     -4.430585      7.631670
  C      -6.962922     -3.050206      7.061239
  O      -7.374008     -2.115393      7.752539
  C      -6.452256     -2.818292      5.648272
  C      -6.401318     -1.368272      5.271801
  C      -7.523689     -0.714234      4.753174
  C      -7.408903      0.643886      4.458326
  N      -6.294089      1.358379      4.635881
  C      -5.199200      0.738763      5.134740
  C      -5.230505     -0.639946      5.448207
  C      -7.343754     -4.566823      8.974451
  H     -10.630017     -0.013313      5.583170
  H     -10.118660     -1.083973      6.921604
  H     -11.539796     -0.002258      7.099096
  H      -8.273807     -0.294900      7.731285
  H      -6.174664     -0.172897      8.522105
  H      -4.281301      1.191775      9.391074
  H      -7.208592      6.971513      7.897441
  H      -8.381543      5.653613      7.642168
  H      -8.315186      4.780848      5.375397
  H      -6.946730      3.704945      3.575911
  H      -4.625045      5.919421      7.343262
  H      -8.518315      3.387960      8.009587
  H       1.503201     -2.515985      6.469540
  H       0.126270     -2.019318      7.480210
  H       0.473049     -3.759371      7.218089
  H       0.178371     -4.611575      5.094952
  H       0.502706     -5.313856      2.812873
  H      -0.571238     -5.681377      0.586414
  H      -3.541275     -2.328454     -0.222877
  H      -5.320401     -2.274613     -0.001812
  H      -6.348551     -0.223092      0.710468
  H      -6.207897      1.925331      1.991058
  H      -2.145106     -0.879655      1.551020
  H      -2.855840     -2.884630      4.018269
  H      -7.788800     -7.059470     13.960890
  H      -8.429437     -5.476086     13.414950
  H      -9.421043     -6.953438     13.282669
  H      -8.065343     -4.924256     11.343915
  H      -7.044445     -7.928238      9.395673
  H      -6.353527     -7.734257      6.996825
  H      -7.087943     -3.390245      4.953087
  H      -5.455752     -3.277655      5.560467
  H      -8.464235     -1.243676      4.593240
  H      -8.265296      1.193640      4.051657
  H      -4.338822     -1.151733      5.804201
  H      -7.625413     -3.653103      9.501979
  N      -2.630163      3.936803      2.575087
  N      -2.344300      3.727997      1.330202
  H      -2.558986      2.824474      0.895957
  H      -2.175639      4.526241      0.717923
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.547731919313
  N      -3.171209      4.569975      5.328415
  Mo     -3.301413      3.015277      4.033929
  N      -4.072810      1.520019      5.303549
  C      -3.018854      0.897145      6.108108
  C      -2.060769      1.981520      6.551694
  N      -1.479640      2.679419      5.353918
  C      -0.928914      4.013696      5.747877
  C      -2.082668      4.902161      6.208786
  C      -0.417258      1.790955      4.734987
  C      -0.761229      1.467892      3.283033
  N      -2.191658      1.425095      3.246331
  H      -1.796672      5.963606      6.112514
  H      -2.337930      4.732669      7.270793
  H      -0.457523      4.439445      4.852620
  H      -0.163254      3.888391      6.530202
  H      -0.303435      0.506123      2.996601
  H      -0.371760      2.249566      2.603754
  H      -0.404092      0.854644      5.304587
  H       0.559908      2.280987      4.831380
  H      -3.451745      0.436162      7.011219
  H      -2.482191      0.102882      5.561984
  H      -2.610622      2.716841      7.149702
  H      -1.238055      1.578193      7.163220
  C     -10.515687     -0.102696      6.660484
  C      -9.666346      1.063383      7.124425
  O     -10.027558      2.230706      6.961652
  N      -8.492663      0.702779      7.742840
  C      -7.469691      1.533302      8.217812
  C      -6.268421      0.918640      8.613947
  C      -5.214030      1.680125      9.100595
  C      -5.360494      3.058642      9.215282
  F      -4.295062      3.782268      9.643408
  C      -6.542007      3.704833      8.832305
  C      -6.695884      5.191052      8.941617
  O      -6.289030      5.820689      9.903907
  C      -7.316663      5.899464      7.722513
  C      -6.574722      5.447116      6.492145
  C      -7.230255      4.842758      5.407054
  C      -6.478748      4.233961      4.407073
  N      -5.141633      4.246988      4.436853
  C      -4.492627      4.861693      5.469827
  C      -5.176714      5.494743      6.508128
  C      -7.588938      2.924691      8.318045
  C       0.437702     -2.773712      6.772402
  C      -0.439039     -2.713414      5.541996
  O      -1.029785     -1.687154      5.196317
  N      -0.485100     -3.882472      4.819501
  C      -1.119893     -4.067399      3.570292
  C      -0.485771     -4.869162      2.609031
  C      -1.062703     -5.068029      1.358276
  C      -2.266428     -4.437662      1.071983
  F      -2.823040     -4.631430     -0.151523
  C      -2.940097     -3.656748      2.016439
  C      -4.260590     -3.004676      1.723390
  O      -5.186703     -3.098185      2.511366
  C      -4.344265     -2.104579      0.477618
  C      -4.245534     -0.700324      1.033074
  C      -5.400161      0.100178      1.145133
  C      -5.336997      1.284738      1.861534
  N      -4.209252      1.673626      2.467984
  C      -3.073927      0.903056      2.378185
  C      -3.045393     -0.269716      1.598784
  C      -2.360914     -3.491991      3.281504
  C      -8.339943     -6.548145     13.213913
  C      -7.827582     -6.895793     11.832826
  O      -7.506469     -8.040084     11.521982
  N      -7.769699     -5.824879     10.960937
  C      -7.371627     -5.804024      9.615989
  C      -7.023474     -6.962665      8.892302
  C      -6.644680     -6.852827      7.558157
  C      -6.607675     -5.609451      6.940262
  F      -6.233547     -5.573219      5.635494
  C      -6.951198     -4.431754      7.624497
  C      -6.957325     -3.050838      7.055377
  O      -7.355526     -2.113996      7.751418
  C      -6.458258     -2.820195      5.638300
  C      -6.405506     -1.370171      5.260932
  C      -7.525927     -0.716674      4.738083
  C      -7.409662      0.641406      4.441830
  N      -6.295311      1.355583      4.622414
  C      -5.202347      0.736501      5.126913
  C      -5.235399     -0.642000      5.441281
  C      -7.332703     -4.567168      8.970033
  H     -10.679665      0.009789      5.579255
  H     -10.072581     -1.086319      6.858800
  H     -11.499735     -0.038449      7.143812
  H      -8.263387     -0.293440      7.729206
  H      -6.163790     -0.163126      8.517273
  H      -4.276167      1.209167      9.391993
  H      -7.213273      6.978666      7.896765
  H      -8.387992      5.663137      7.642297
  H      -8.317964      4.793696      5.371503
  H      -6.947243      3.706654      3.579180
  H      -4.630219      5.919482      7.350590
  H      -8.518749      3.389838      8.002042
  H       1.462247     -2.476098      6.501283
  H       0.062434     -2.061045      7.514891
  H       0.478221     -3.779078      7.211362
  H       0.136278     -4.628918      5.120332
  H       0.476302     -5.331453      2.838227
  H      -0.586470     -5.695649      0.605367
  H      -3.528692     -2.324973     -0.220411
  H      -5.310226     -2.264522     -0.017597
  H      -6.341174     -0.216255      0.698582
  H      -6.203779      1.932158      1.979136
  H      -2.141219     -0.876254      1.553564
  H      -2.876492     -2.884036      4.021574
  H      -7.688873     -7.020374     13.959933
  H      -8.400861     -5.469901     13.409882
  H      -9.343029     -6.983859     13.330609
  H      -8.038875     -4.923310     11.344509
  H      -7.053022     -7.931072      9.384521
  H      -6.377835     -7.738377      6.980976
  H      -7.101932     -3.388994      4.947875
  H      -5.464670     -3.284074      5.541506
  H      -8.466297     -1.245654      4.576296
  H      -8.264390      1.191185      4.032127
  H      -4.345929     -1.154179      5.801923
  H      -7.604703     -3.652452      9.500867
  N      -2.622659      3.942818      2.582318
  N      -2.322631      3.738280      1.339987
  H      -2.537963      2.838208      0.898643
  H      -2.145837      4.538581      0.732651
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.547895331485
  N      -3.174050      4.559862      5.340151
  Mo     -3.299438      3.012089      4.035057
  N      -4.080498      1.514755      5.297966
  C      -3.030197      0.891043      6.107067
  C      -2.072300      1.973185      6.556330
  N      -1.484579      2.671473      5.362526
  C      -0.932525      4.003564      5.761853
  C      -2.086660      4.892297      6.221743
  C      -0.421771      1.781683      4.746992
  C      -0.757530      1.464714      3.291490
  N      -2.187840      1.428432      3.244272
  H      -1.800068      5.953603      6.125040
  H      -2.343563      4.723794      7.283475
  H      -0.457531      4.431015      4.869362
  H      -0.169477      3.874791      6.546133
  H      -0.301869      0.501990      3.005289
  H      -0.360192      2.246817      2.617162
  H      -0.416445      0.842438      5.311658
  H       0.556245      2.268281      4.850957
  H      -3.466089      0.428344      7.007665
  H      -2.489874      0.098354      5.562230
  H      -2.621344      2.708535      7.154898
  H      -1.252779      1.565360      7.169220
  C     -10.483270     -0.121480      6.648967
  C      -9.632816      1.050393      7.095030
  O      -9.990911      2.215991      6.914291
  N      -8.466332      0.695958      7.730710
  C      -7.451100      1.531658      8.212455
  C      -6.248699      0.923527      8.614801
  C      -5.201243      1.690033      9.108992
  C      -5.356389      3.067405      9.224626
  F      -4.297919      3.797765      9.659194
  C      -6.539236      3.706794      8.836372
  C      -6.705838      5.191629      8.950138
  O      -6.316229      5.818013      9.921643
  C      -7.319216      5.900997      7.727732
  C      -6.577170      5.446703      6.498310
  C      -7.232317      4.845571      5.412117
  C      -6.480524      4.232901      4.414059
  N      -5.144192      4.238085      4.448409
  C      -4.494585      4.853303      5.481515
  C      -5.178811      5.490266      6.517068
  C      -7.579324      2.922140      8.314671
  C       0.419430     -2.743706      6.769683
  C      -0.451724     -2.693008      5.535334
  O      -1.023231     -1.663056      5.168752
  N      -0.516344     -3.874283      4.834347
  C      -1.149187     -4.067792      3.585060
  C      -0.521430     -4.887913      2.635496
  C      -1.096910     -5.094282      1.385059
  C      -2.292315     -4.453173      1.088380
  F      -2.847853     -4.653788     -0.134647
  C      -2.959982     -3.654251      2.022047
  C      -4.272819     -2.992996      1.714717
  O      -5.207605     -3.079299      2.493040
  C      -4.336300     -2.096208      0.465377
  C      -4.234774     -0.691686      1.019451
  C      -5.387947      0.111419      1.126812
  C      -5.326267      1.294767      1.844892
  N      -4.200600      1.680105      2.457538
  C      -3.066424      0.907644      2.371753
  C      -3.036196     -0.264847      1.591570
  C      -2.382721     -3.481576      3.286319
  C      -8.304782     -6.533592     13.221740
  C      -7.812006     -6.887085     11.834957
  O      -7.502258     -8.034032     11.522564
  N      -7.759792     -5.818626     10.959816
  C      -7.368089     -5.801070      9.612927
  C      -7.030798     -6.962326      8.888438
  C      -6.657513     -6.855761      7.552461
  C      -6.616591     -5.613071      6.933403
  F      -6.249199     -5.579835      5.626724
  C      -6.950050     -4.432920      7.618431
  C      -6.952263     -3.052781      7.047526
  O      -7.340608     -2.112804      7.744954
  C      -6.462802     -2.826214      5.627026
  C      -6.409603     -1.377302      5.245029
  C      -7.526726     -0.727321      4.711455
  C      -7.410384      0.630682      4.413348
  N      -6.298427      1.346892      4.600707
  C      -5.208148      0.730446      5.114946
  C      -5.242191     -0.647194      5.432346
  C      -7.325422     -4.564979      8.965907
  H     -10.711114      0.011398      5.582540
  H     -10.010447     -1.099173      6.803233
  H     -11.439226     -0.090397      7.189895
  H      -8.234220     -0.299695      7.722824
  H      -6.139046     -0.157782      8.518936
  H      -4.263015      1.223975      9.405745
  H      -7.213283      6.980047      7.901866
  H      -8.391517      5.668520      7.648995
  H      -8.320052      4.801121      5.373850
  H      -6.949005      3.704296      3.587000
  H      -4.633433      5.914551      7.360489
  H      -8.508143      3.383915      7.991411
  H       1.432670     -2.402574      6.508043
  H       0.016091     -2.055918      7.521387
  H       0.495063     -3.752893      7.194411
  H       0.092378     -4.625501      5.148577
  H       0.434670     -5.358155      2.873047
  H      -0.625442     -5.735770      0.640957
  H      -3.512933     -2.324400     -0.220762
  H      -5.297039     -2.251252     -0.041340
  H      -6.327394     -0.202572      0.675276
  H      -6.192269      1.943682      1.959434
  H      -2.133862     -0.874477      1.551854
  H      -2.892092     -2.858529      4.018106
  H      -7.624371     -6.976621     13.959786
  H      -8.389592     -5.454609     13.404067
  H      -9.292177     -6.994899     13.367437
  H      -8.020516     -4.915070     11.344506
  H      -7.064481     -7.930260      9.381267
  H      -6.399001     -7.743301      6.974583
  H      -7.112247     -3.394613      4.941550
  H      -5.471013     -3.292472      5.523528
  H      -8.464613     -1.258577      4.543076
  H      -8.262482      1.178459      3.996056
  H      -4.355991     -1.158442      5.801181
  H      -7.589855     -3.648489      9.497434
  N      -2.616939      3.947704      2.591603
  N      -2.318163      3.758171      1.347183
  H      -2.525986      2.861079      0.896440
  H      -2.140119      4.564429      0.748200
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.548063005618
  N      -3.180003      4.563068      5.339096
  Mo     -3.302077      3.015249      4.030449
  N      -4.085657      1.516930      5.292833
  C      -3.035692      0.896544      6.104596
  C      -2.080310      1.980185      6.554756
  N      -1.490064      2.677538      5.362216
  C      -0.938434      4.009642      5.761858
  C      -2.093352      4.897750      6.220770
  C      -0.425901      1.788119      4.748999
  C      -0.757888      1.471029      3.292376
  N      -2.188204      1.437357      3.240865
  H      -1.807332      5.959207      6.124040
  H      -2.351294      4.729490      7.282339
  H      -0.463195      4.436632      4.869286
  H      -0.175753      3.881358      6.546549
  H      -0.303576      0.507518      3.007299
  H      -0.356856      2.252672      2.619587
  H      -0.421075      0.848376      5.312730
  H       0.551407      2.275844      4.854114
  H      -3.472115      0.433022      7.004417
  H      -2.490610      0.105169      5.562187
  H      -2.630916      2.715385      7.151986
  H      -1.261809      1.572448      7.169082
  C     -10.461122     -0.114780      6.636736
  C      -9.605469      1.059100      7.066171
  O      -9.956938      2.224468      6.870957
  N      -8.442753      0.706021      7.709739
  C      -7.433077      1.543289      8.199897
  C      -6.229716      0.938573      8.603470
  C      -5.187245      1.707087      9.106391
  C      -5.348912      3.082736      9.227689
  F      -4.294807      3.816973      9.667534
  C      -6.533006      3.718388      8.839238
  C      -6.708198      5.202298      8.957482
  O      -6.335430      5.824067      9.938510
  C      -7.316911      5.913339      7.733903
  C      -6.579409      5.456903      6.502688
  C      -7.237924      4.853236      5.420649
  C      -6.488898      4.235095      4.423263
  N      -5.153077      4.234153      4.455869
  C      -4.499972      4.855294      5.484037
  C      -5.180965      5.499615      6.516989
  C      -7.568526      2.932725      8.309783
  C       0.369387     -2.764901      6.808467
  C      -0.488535     -2.710356      5.565307
  O      -1.042656     -1.674398      5.188693
  N      -0.562506     -3.893941      4.869265
  C      -1.185706     -4.084180      3.614444
  C      -0.559229     -4.915012      2.673558
  C      -1.127167     -5.120279      1.419226
  C      -2.313254     -4.467690      1.110815
  F      -2.861834     -4.665742     -0.115885
  C      -2.979393     -3.657806      2.035725
  C      -4.284461     -2.988188      1.715469
  O      -5.226729     -3.065691      2.485650
  C      -4.330140     -2.093914      0.463868
  C      -4.228646     -0.688711      1.015435
  C      -5.382080      0.114471      1.118195
  C      -5.324009      1.297747      1.836884
  N      -4.199875      1.683114      2.452480
  C      -3.064258      0.912341      2.368371
  C      -3.031552     -0.261445      1.590362
  C      -2.409931     -3.485024      3.303198
  C      -8.261190     -6.548874     13.214184
  C      -7.786153     -6.901670     11.820903
  O      -7.487447     -8.049778     11.502179
  N      -7.734550     -5.830892     10.948638
  C      -7.347950     -5.810718      9.600284
  C      -7.019119     -6.971189      8.870754
  C      -6.650736     -6.861942      7.533610
  C      -6.607610     -5.617570      6.918156
  F      -6.245559     -5.581782      5.610062
  C      -6.932546     -4.438132      7.608436
  C      -6.931145     -3.056127      7.041768
  O      -7.302400     -2.115285      7.747134
  C      -6.460036     -2.829120      5.615699
  C      -6.408879     -1.380217      5.232233
  C      -7.524106     -0.733024      4.691862
  C      -7.409002      0.624863      4.392841
  N      -6.299910      1.343934      4.585259
  C      -5.210776      0.730200      5.105491
  C      -5.243700     -0.647351      5.424116
  C      -7.302060     -4.572674      8.957216
  H     -10.754239      0.037587      5.589923
  H      -9.963657     -1.086745      6.743600
  H     -11.382813     -0.115819      7.236099
  H      -8.211133     -0.289821      7.706910
  H      -6.115389     -0.142076      8.505048
  H      -4.248578      1.243681      9.405212
  H      -7.207036      6.992067      7.908377
  H      -8.390495      5.685143      7.658961
  H      -8.325739      4.809988      5.385119
  H      -6.960763      3.702457      3.600642
  H      -4.633779      5.928828      7.356810
  H      -8.496611      3.393414      7.983397
  H       1.365968     -2.362962      6.570935
  H      -0.074734     -2.123709      7.578767
  H       0.490699     -3.782479      7.200789
  H       0.033215     -4.651781      5.192104
  H       0.389226     -5.395360      2.921156
  H      -0.656992     -5.770278      0.681731
  H      -3.500291     -2.327717     -0.212636
  H      -5.286114     -2.246076     -0.052703
  H      -6.319709     -0.199886      0.663073
  H      -6.190667      1.946257      1.949156
  H      -2.129292     -0.871451      1.554300
  H      -2.917347     -2.853100      4.028899
  H      -7.554098     -6.967294     13.941825
  H      -8.368535     -5.470729     13.389512
  H      -9.232621     -7.034291     13.384661
  H      -7.986708     -4.926971     11.338129
  H      -7.055679     -7.940648      9.360372
  H      -6.398336     -7.748743      6.951896
  H      -7.119991     -3.395113      4.938241
  H      -5.470887     -3.297476      5.496952
  H      -8.459132     -1.267073      4.517245
  H      -8.259863      1.170187      3.970201
  H      -4.358911     -1.158531      5.796180
  H      -7.559742     -3.656824      9.493140
  N      -2.620679      3.951758      2.589870
  N      -2.319544      3.774534      1.344459
  H      -2.524414      2.881482      0.884244
  H      -2.139637      4.585563      0.752614
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.548175274735
  N      -3.185580      4.563933      5.337811
  Mo     -3.304333      3.014751      4.025745
  N      -4.091722      1.512319      5.282317
  C      -3.042383      0.892808      6.094813
  C      -2.091319      1.976956      6.550363
  N      -1.496624      2.677266      5.362347
  C      -0.946009      4.008292      5.767268
  C      -2.102475      4.894247      6.225989
  C      -0.430299      1.789953      4.750191
  C      -0.758560      1.475526      3.292102
  N      -2.188879      1.442467      3.235957
  H      -1.815850      5.956229      6.138253
  H      -2.365610      4.718898      7.285204
  H      -0.469897      4.437168      4.876032
  H      -0.184594      3.877677      6.552725
  H      -0.305352      0.511929      3.005919
  H      -0.354190      2.258747      2.623021
  H      -0.425399      0.849468      5.312605
  H       0.546176      2.278812      4.857119
  H      -3.480835      0.425234      6.991441
  H      -2.492054      0.104756      5.552728
  H      -2.646817      2.709999      7.145568
  H      -1.275111      1.569058      7.167617
  C     -10.419483     -0.159479      6.663758
  C      -9.569481      1.024602      7.075402
  O      -9.933378      2.186540      6.881831
  N      -8.396026      0.683308      7.705529
  C      -7.396461      1.529754      8.199584
  C      -6.188242      0.936115      8.603353
  C      -5.154104      1.713231      9.111119
  C      -5.329044      3.086356      9.235562
  F      -4.283084      3.830049      9.679361
  C      -6.518345      3.711637      8.847340
  C      -6.710241      5.193349      8.971291
  O      -6.347769      5.813564      9.957233
  C      -7.316225      5.906015      7.747487
  C      -6.582756      5.450723      6.513759
  C      -7.244350      4.847767      5.433507
  C      -6.497574      4.231818      4.433122
  N      -5.161732      4.227787      4.462234
  C      -4.506062      4.850461      5.487993
  C      -5.184537      5.495009      6.522582
  C      -7.546026      2.917939      8.313834
  C       0.355489     -2.738605      6.807364
  C      -0.491579     -2.690124      5.556842
  O      -1.035669     -1.653342      5.167834
  N      -0.572724     -3.879950      4.872436
  C      -1.195357     -4.077401      3.618332
  C      -0.574434     -4.922337      2.686660
  C      -1.141121     -5.133550      1.432621
  C      -2.320756     -4.473527      1.115808
  F      -2.868378     -4.675848     -0.110580
  C      -2.982424     -3.650797      2.032530
  C      -4.282124     -2.975178      1.704152
  O      -5.227870     -3.044888      2.470705
  C      -4.318485     -2.087155      0.447677
  C      -4.217892     -0.680652      0.996752
  C      -5.372214      0.121403      1.097230
  C      -5.317997      1.303058      1.818923
  N      -4.196535      1.686315      2.440285
  C      -3.059379      0.917717      2.357353
  C      -3.022517     -0.253690      1.575769
  C      -2.414071     -3.470967      3.299341
  C      -8.292757     -6.522894     13.215825
  C      -7.821404     -6.883123     11.823166
  O      -7.532498     -8.034500     11.507491
  N      -7.754305     -5.814005     10.949931
  C      -7.361900     -5.799620      9.603209
  C      -7.037824     -6.963854      8.877686
  C      -6.665118     -6.860192      7.541270
  C      -6.613478     -5.617809      6.922598
  F      -6.249062     -5.587818      5.614951
  C      -6.932204     -4.434610      7.609241
  C      -6.922133     -3.054098      7.039011
  O      -7.282178     -2.108460      7.743728
  C      -6.461403     -2.835234      5.609008
  C      -6.409999     -1.388679      5.216836
  C      -7.522464     -0.744925      4.666776
  C      -7.407586      0.611785      4.363858
  N      -6.301289      1.333775      4.561553
  C      -5.214101      0.723078      5.089246
  C      -5.246399     -0.653648      5.411189
  C      -7.305756     -4.563362      8.957439
  H     -10.786513      0.012572      5.644220
  H      -9.888938     -1.118783      6.711253
  H     -11.296715     -0.207257      7.325409
  H      -8.156833     -0.310830      7.705715
  H      -6.062990     -0.143209      8.505330
  H      -4.213017      1.256864      9.411981
  H      -7.203682      6.984075      7.924564
  H      -8.390688      5.680999      7.674650
  H      -8.332148      4.803996      5.400778
  H      -6.972444      3.700879      3.611105
  H      -4.635827      5.927439      7.359778
  H      -8.477830      3.370877      7.987596
  H       1.327823     -2.270104      6.593720
  H      -0.131637     -2.148799      7.593211
  H       0.531689     -3.758926      7.170012
  H       0.014974     -4.639744      5.204979
  H       0.369291     -5.408688      2.940412
  H      -0.674755     -5.793755      0.701834
  H      -3.485439     -2.325018     -0.223379
  H      -5.271926     -2.239892     -0.073431
  H      -6.307606     -0.192298      0.637106
  H      -6.185422      1.950704      1.930275
  H      -2.120385     -0.864060      1.542617
  H      -2.915818     -2.826705      4.018087
  H      -7.568497     -6.914083     13.942103
  H      -8.424069     -5.445536     13.378937
  H      -9.249617     -7.030403     13.402087
  H      -7.998382     -4.906965     11.337237
  H      -7.081992     -7.931948      9.369361
  H      -6.416473     -7.749998      6.962563
  H      -7.128079     -3.403221      4.939671
  H      -5.473960     -3.305309      5.483090
  H      -8.454619     -1.281920      4.486179
  H      -8.256515      1.154173      3.933901
  H      -4.363583     -1.164005      5.788370
  H      -7.559087     -3.644762      9.490663
  N      -2.623989      3.953963      2.589797
  N      -2.323697      3.787628      1.343020
  H      -2.522228      2.896691      0.876109
  H      -2.141395      4.602180      0.757015
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.548339055716
  N      -3.183662      4.564398      5.327582
  Mo     -3.304579      3.005464      4.022216
  N      -4.091888      1.509197      5.287214
  C      -3.040497      0.893611      6.099664
  C      -2.089828      1.980364      6.549517
  N      -1.495368      2.676295      5.358460
  C      -0.944488      4.009166      5.757665
  C      -2.100611      4.895391      6.215710
  C      -0.429117      1.787043      4.748563
  C      -0.761611      1.463936      3.293370
  N      -2.192150      1.429338      3.241576
  H      -1.813944      5.957501      6.130567
  H      -2.363973      4.718129      7.274647
  H      -0.471318      4.434309      4.862988
  H      -0.180990      3.881410      6.541508
  H      -0.310107      0.498659      3.010104
  H      -0.358785      2.244384      2.620077
  H      -0.419636      0.850782      5.318093
  H       0.546810      2.278445      4.848631
  H      -3.478250      0.429169      6.998387
  H      -2.490388      0.103262      5.560569
  H      -2.648021      2.715682      7.139354
  H      -1.273449      1.577007      7.169482
  C     -10.439267     -0.138102      6.698534
  C      -9.580987      1.046670      7.091154
  O      -9.943263      2.209181      6.898005
  N      -8.400449      0.704441      7.707233
  C      -7.399406      1.548893      8.201217
  C      -6.193995      0.952412      8.608195
  C      -5.158843      1.727544      9.117698
  C      -5.330543      3.101018      9.240431
  F      -4.284348      3.842464      9.687603
  C      -6.517004      3.729469      8.848118
  C      -6.704655      5.212217      8.968430
  O      -6.347004      5.833477      9.955456
  C      -7.304545      5.925344      7.742158
  C      -6.575778      5.461992      6.509227
  C      -7.242220      4.852018      5.435266
  C      -6.499586      4.229094      4.436707
  N      -5.163349      4.220723      4.461676
  C      -4.503644      4.849782      5.480800
  C      -5.177858      5.503885      6.512664
  C      -7.545210      2.938090      8.312401
  C       0.369997     -2.713442      6.793550
  C      -0.470601     -2.673274      5.538377
  O      -1.020419     -1.640627      5.146211
  N      -0.546346     -3.865695      4.858342
  C      -1.175401     -4.072772      3.609148
  C      -0.556861     -4.921076      2.679051
  C      -1.128095     -5.139494      1.428363
  C      -2.310231     -4.483420      1.112835
  F      -2.862277     -4.691512     -0.110443
  C      -2.970467     -3.658586      2.028765
  C      -4.272706     -2.986325      1.704496
  O      -5.214910     -3.056168      2.475314
  C      -4.316495     -2.099301      0.447395
  C      -4.217815     -0.692689      0.997299
  C      -5.372823      0.108189      1.098795
  C      -5.318823      1.290271      1.820499
  N      -4.197861      1.672290      2.442819
  C      -3.060658      0.903925      2.360709
  C      -3.022610     -0.265599      1.576884
  C      -2.397459     -3.471532      3.292727
  C      -8.333482     -6.553205     13.202361
  C      -7.852992     -6.909222     11.811700
  O      -7.571321     -8.061075     11.491376
  N      -7.767497     -5.835124     10.946138
  C      -7.366693     -5.816187      9.601976
  C      -7.039822     -6.977957      8.873736
  C      -6.660403     -6.869430      7.539593
  C      -6.604297     -5.624810      6.925945
  F      -6.233474     -5.590557      5.620037
  C      -6.923899     -4.443775      7.615719
  C      -6.909008     -3.060552      7.051448
  O      -7.260726     -2.116066      7.761689
  C      -6.458782     -2.839578      5.618691
  C      -6.409308     -1.392873      5.227489
  C      -7.520786     -0.750670      4.673143
  C      -7.406431      0.605256      4.368570
  N      -6.301294      1.328776      4.567294
  C      -5.214941      0.719858      5.098351
  C      -5.246672     -0.656044      5.423733
  C      -7.304309     -4.577306      8.961564
  H     -10.821765      0.024014      5.683022
  H      -9.907350     -1.096683      6.746830
  H     -11.303716     -0.182902      7.376974
  H      -8.167644     -0.290970      7.717066
  H      -6.069468     -0.127324      8.512490
  H      -4.219982      1.267921      9.421704
  H      -7.183747      7.002698      7.917922
  H      -8.380738      5.708050      7.668782
  H      -8.330151      4.808954      5.406114
  H      -6.978886      3.696143      3.618423
  H      -4.626015      5.943214      7.344204
  H      -8.475850      3.392790      7.985052
  H       1.319855     -2.194068      6.598796
  H      -0.149609     -2.166141      7.589781
  H       0.590331     -3.732487      7.134836
  H       0.044872     -4.621620      5.193295
  H       0.389237     -5.403939      2.930722
  H      -0.663153     -5.801785      0.698526
  H      -3.486145     -2.334208     -0.227995
  H      -5.271783     -2.255266     -0.069460
  H      -6.307638     -0.205102      0.637257
  H      -6.186116      1.938124      1.932128
  H      -2.120228     -0.875606      1.542831
  H      -2.896573     -2.823660      4.010034
  H      -7.617947     -6.953960     13.932222
  H      -8.456692     -5.475628     13.370591
  H      -9.295956     -7.053572     13.377990
  H      -8.008813     -4.928558     11.336325
  H      -7.087371     -7.947958      9.361308
  H      -6.409401     -7.757280      6.958880
  H      -7.131109     -3.406899      4.954406
  H      -5.472089     -3.308718      5.483035
  H      -8.450959     -1.289747      4.487965
  H      -8.254838      1.145623      3.934787
  H      -4.363699     -1.165732      5.801810
  H      -7.558315     -3.660384      9.497359
  N      -2.632936      3.940148      2.584651
  N      -2.340423      3.794747      1.333600
  H      -2.521765      2.904927      0.858005
  H      -2.174176      4.618819      0.756115
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.548446256162
  N      -3.185968      4.570978      5.319651
  Mo     -3.307332      3.008443      4.017585
  N      -4.090387      1.510983      5.283148
  C      -3.037114      0.894580      6.092053
  C      -2.087504      1.982245      6.541926
  N      -1.495372      2.681588      5.351188
  C      -0.947088      4.015263      5.751285
  C      -2.104298      4.898594      6.210877
  C      -0.427241      1.795832      4.738766
  C      -0.763507      1.470090      3.285282
  N      -2.194120      1.430331      3.239473
  H      -1.818404      5.961361      6.132290
  H      -2.368908      4.715283      7.268556
  H      -0.475925      4.441871      4.856188
  H      -0.182517      3.888294      6.534208
  H      -0.310531      0.505664      3.001264
  H      -0.365411      2.251329      2.610052
  H      -0.411238      0.861045      5.310673
  H       0.547247      2.290984      4.835088
  H      -3.473886      0.429141      6.990952
  H      -2.488893      0.104269      5.550893
  H      -2.648812      2.715654      7.131215
  H      -1.270000      1.581525      7.162012
  C     -10.436947     -0.149502      6.718077
  C      -9.583983      1.037125      7.117401
  O      -9.958503      2.198854      6.943344
  N      -8.390751      0.697771      7.709745
  C      -7.390718      1.544146      8.202430
  C      -6.182768      0.950043      8.605486
  C      -5.148316      1.727263      9.113258
  C      -5.322690      3.100262      9.238094
  F      -4.277273      3.842937      9.684795
  C      -6.511467      3.726700      8.848145
  C      -6.700229      5.209050      8.967602
  O      -6.338760      5.833713      9.951047
  C      -7.305568      5.920017      7.742808
  C      -6.577967      5.459258      6.508323
  C      -7.245262      4.847128      5.435337
  C      -6.503304      4.228186      4.434347
  N      -5.166421      4.224243      4.455425
  C      -4.506786      4.852857      5.474126
  C      -5.180436      5.504731      6.508129
  C      -7.538536      2.933141      8.314016
  C       0.359694     -2.753648      6.815327
  C      -0.474299     -2.701835      5.556013
  O      -1.030280     -1.667529      5.177000
  N      -0.533609     -3.882774      4.855141
  C      -1.158666     -4.077812      3.602187
  C      -0.532367     -4.910578      2.663128
  C      -1.099849     -5.118975      1.409208
  C      -2.286251     -4.468169      1.098643
  F      -2.834644     -4.666616     -0.127684
  C      -2.953759     -3.658129      2.022450
  C      -4.260124     -2.990381      1.705928
  O      -5.197575     -3.063953      2.482375
  C      -4.315932     -2.102134      0.449805
  C      -4.220427     -0.695093      0.999520
  C      -5.377026      0.103089      1.103138
  C      -5.323740      1.285092      1.825528
  N      -4.202309      1.669337      2.445108
  C      -3.063054      0.904269      2.359335
  C      -3.024533     -0.264470      1.574993
  C      -2.384355     -3.481460      3.290044
  C      -8.359280     -6.544375     13.199775
  C      -7.868120     -6.899318     11.812638
  O      -7.588276     -8.051846     11.492889
  N      -7.774647     -5.824941     10.948201
  C      -7.371617     -5.807397      9.604710
  C      -7.040013     -6.969527      8.879058
  C      -6.658184     -6.862135      7.545509
  C      -6.603512     -5.618411      6.929966
  F      -6.229187     -5.585652      5.624929
  C      -6.927105     -4.436932      7.617115
  C      -6.912822     -3.054168      7.051568
  O      -7.262959     -2.108902      7.761657
  C      -6.463135     -2.834799      5.618009
  C      -6.412582     -1.388138      5.227127
  C      -7.525132     -0.742787      4.678315
  C      -7.409520      0.613153      4.375500
  N      -6.302422      1.334626      4.571090
  C      -5.214840      0.722838      5.095771
  C      -5.247501     -0.653539      5.419583
  C      -7.310273     -4.569349      8.962417
  H     -10.837778      0.027356      5.712066
  H      -9.895656     -1.103757      6.739035
  H     -11.289432     -0.215315      7.409765
  H      -8.152427     -0.296465      7.712336
  H      -6.054573     -0.129121      8.508076
  H      -4.207751      1.268783      9.414332
  H      -7.187153      6.997518      7.919173
  H      -8.381177      5.699504      7.669179
  H      -8.333172      4.799957      5.408717
  H      -6.983391      3.696938      3.615334
  H      -4.627490      5.944817      7.338569
  H      -8.471792      3.385152      7.989908
  H       1.287767     -2.187859      6.647355
  H      -0.188033     -2.257558      7.626408
  H       0.619384     -3.774187      7.122756
  H       0.062687     -4.638420      5.181525
  H       0.416518     -5.390140      2.910838
  H      -0.629196     -5.769712      0.672590
  H      -3.490125     -2.332151     -0.232882
  H      -5.274287     -2.262176     -0.060176
  H      -6.312258     -0.212474      0.643974
  H      -6.192087      1.931151      1.939618
  H      -2.120416     -0.871696      1.537077
  H      -2.890408     -2.846318      4.013838
  H      -7.644283     -6.937369     13.934472
  H      -8.494517     -5.468016     13.366264
  H      -9.317547     -7.054589     13.370433
  H      -8.018051     -4.918126     11.336493
  H      -7.085392     -7.938807      9.368343
  H      -6.403124     -7.750288      6.966988
  H      -7.136871     -3.402560      4.955611
  H      -5.476544     -3.304142      5.482025
  H      -8.457189     -1.279807      4.496081
  H      -8.259008      1.155401      3.945821
  H      -4.363346     -1.164870      5.793464
  H      -7.566663     -3.651992      9.496400
  N      -2.641222      3.943204      2.579126
  N      -2.350684      3.801120      1.327047
  H      -2.531924      2.912011      0.850131
  H      -2.188817      4.627249      0.751303
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.548587705884
  N      -3.186627      4.568724      5.320425
  Mo     -3.311378      3.002991      4.022472
  N      -4.093089      1.506839      5.288743
  C      -3.039542      0.887511      6.095725
  C      -2.088254      1.974583      6.544716
  N      -1.496836      2.675007      5.353231
  C      -0.948913      4.008950      5.753612
  C      -2.105730      4.891544      6.214325
  C      -0.428374      1.789849      4.739660
  C      -0.768649      1.460767      3.288138
  N      -2.199365      1.418157      3.247442
  H      -1.819123      5.954481      6.140733
  H      -2.370967      4.704052      7.271134
  H      -0.478608      4.436191      4.858316
  H      -0.183664      3.881844      6.535872
  H      -0.315421      0.496147      3.004612
  H      -0.373670      2.241089      2.610090
  H      -0.408201      0.857447      5.315493
  H       0.545614      2.286712      4.832779
  H      -3.476686      0.423925      6.995698
  H      -2.496335      0.094652      5.553456
  H      -2.651364      2.707926      7.132297
  H      -1.270425      1.576325      7.165814
  C     -10.432414     -0.149796      6.709505
  C      -9.587019      1.035817      7.129101
  O      -9.970681      2.197027      6.972416
  N      -8.388540      0.697608      7.710982
  C      -7.390414      1.544137      8.207604
  C      -6.184077      0.949851      8.616205
  C      -5.150840      1.727837      9.124528
  C      -5.324577      3.101658      9.246366
  F      -4.280580      3.843327      9.696790
  C      -6.511952      3.728354      8.849912
  C      -6.697991      5.210714      8.965057
  O      -6.326647      5.841773      9.940664
  C      -7.308007      5.917996      7.740095
  C      -6.578958      5.456721      6.506767
  C      -7.245589      4.843464      5.432949
  C      -6.503577      4.226500      4.431518
  N      -5.165915      4.226139      4.451766
  C      -4.507532      4.851506      5.472491
  C      -5.181748      5.501943      6.507482
  C      -7.536373      2.933489      8.313580
  C       0.383481     -2.763970      6.798076
  C      -0.448870     -2.708685      5.537739
  O      -1.019515     -1.677207      5.172647
  N      -0.491670     -3.880545      4.821241
  C      -1.122678     -4.071899      3.570998
  C      -0.492819     -4.890675      2.621791
  C      -1.064359     -5.095142      1.369408
  C      -2.259027     -4.454285      1.069410
  F      -2.811098     -4.650624     -0.155341
  C      -2.930184     -3.658299      2.003016
  C      -4.243558     -2.997370      1.700799
  O      -5.171699     -3.075777      2.488081
  C      -4.318286     -2.105912      0.447712
  C      -4.225398     -0.699504      1.000136
  C      -5.382269      0.097923      1.104625
  C      -5.328086      1.279374      1.828126
  N      -4.207224      1.662953      2.448514
  C      -3.068193      0.897408      2.363490
  C      -3.029580     -0.268788      1.575959
  C      -2.356156     -3.486163      3.269676
  C      -8.390860     -6.529013     13.211718
  C      -7.896775     -6.886171     11.826353
  O      -7.620337     -8.040192     11.508678
  N      -7.789518     -5.812129     10.963126
  C      -7.385723     -5.798309      9.619825
  C      -7.052508     -6.962257      8.897659
  C      -6.668932     -6.858215      7.564371
  C      -6.612829     -5.616054      6.945794
  F      -6.235145     -5.586860      5.641575
  C      -6.937415     -4.432724      7.629292
  C      -6.920357     -3.051001      7.061258
  O      -7.268956     -2.103723      7.769573
  C      -6.470704     -2.835695      5.626339
  C      -6.418557     -1.389662      5.234220
  C      -7.531105     -0.743263      4.686310
  C      -7.414155      0.612556      4.383013
  N      -6.306015      1.332864      4.578013
  C      -5.218839      0.719913      5.101906
  C      -5.252474     -0.656398      5.425495
  C      -7.323239     -4.561962      8.974286
  H     -10.825450      0.041605      5.702968
  H      -9.889142     -1.103075      6.718858
  H     -11.291115     -0.227417      7.392062
  H      -8.146473     -0.295741      7.708157
  H      -6.054488     -0.129267      8.519595
  H      -4.210981      1.268984      9.428304
  H      -7.191386      6.995802      7.915196
  H      -8.382873      5.694784      7.663863
  H      -8.333536      4.794754      5.406066
  H      -6.982980      3.697846      3.610441
  H      -4.628437      5.939351      7.339087
  H      -8.469349      3.383956      7.985940
  H       1.274922     -2.135190      6.660284
  H      -0.197356     -2.336506      7.625484
  H       0.702770     -3.778625      7.066234
  H       0.114899     -4.632122      5.137809
  H       0.462368     -5.362372      2.860491
  H      -0.591078     -5.735222      0.625126
  H      -3.499709     -2.328442     -0.246019
  H      -5.281483     -2.270158     -0.051740
  H      -6.317910     -0.217790      0.646435
  H      -6.196279      1.925551      1.942881
  H      -2.124861     -0.874924      1.535411
  H      -2.866560     -2.862904      4.000562
  H      -7.676513     -6.918501     13.948997
  H      -8.531559     -5.453204     13.376798
  H      -9.347269     -7.043464     13.380545
  H      -8.031211     -4.903902     11.349191
  H      -7.097984     -7.930185      9.389637
  H      -6.412325     -7.747796      6.988718
  H      -7.144306     -3.405777      4.966029
  H      -5.483683     -3.305121      5.493284
  H      -8.464839     -1.278588      4.506793
  H      -8.263676      1.155380      3.953718
  H      -4.367618     -1.166598      5.799862
  H      -7.579745     -3.642948      9.505430
  N      -2.649971      3.937132      2.583758
  N      -2.360850      3.805631      1.329843
  H      -2.551573      2.922599      0.845527
  H      -2.205269      4.638318      0.761893
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.548743724004
  N      -3.188526      4.566923      5.316368
  Mo     -3.313178      2.999270      4.019984
  N      -4.090535      1.504064      5.288542
  C      -3.035515      0.883292      6.093170
  C      -2.083084      1.970943      6.540073
  N      -1.495357      2.673613      5.347529
  C      -0.950016      4.008857      5.748155
  C      -2.107809      4.889167      6.210561
  C      -0.425178      1.791180      4.732347
  C      -0.768787      1.457730      3.282847
  N      -2.199281      1.410370      3.248124
  H      -1.822630      5.952620      6.137618
  H      -2.371343      4.700847      7.267612
  H      -0.481302      4.437960      4.852926
  H      -0.183570      3.882747      6.529411
  H      -0.313445      0.493478      3.001205
  H      -0.378475      2.236959      2.600808
  H      -0.399693      0.860411      5.310560
  H       0.547213      2.291770      4.822353
  H      -3.470178      0.421153      6.995095
  H      -2.496148      0.089385      5.548798
  H      -2.646003      2.703115      7.129241
  H      -1.263052      1.574561      7.159343
  C     -10.427907     -0.165498      6.737359
  C      -9.582643      1.023758      7.147723
  O      -9.972752      2.182876      6.991914
  N      -8.380876      0.691562      7.726093
  C      -7.383390      1.542246      8.216897
  C      -6.176539      0.951270      8.629728
  C      -5.144747      1.732967      9.134323
  C      -5.320067      3.107722      9.249786
  F      -4.277815      3.851928      9.698757
  C      -6.507685      3.731345      8.847411
  C      -6.695268      5.213623      8.956923
  O      -6.321089      5.850757      9.927464
  C      -7.311680      5.915408      7.731122
  C      -6.581350      5.454375      6.498574
  C      -7.246684      4.838422      5.425061
  C      -6.504082      4.220906      4.424765
  N      -5.166119      4.224379      4.445172
  C      -4.508860      4.850964      5.465840
  C      -5.184303      5.501898      6.499965
  C      -7.529798      2.931959      8.313740
  C       0.377909     -2.782592      6.809055
  C      -0.446119     -2.722094      5.543668
  O      -1.027512     -1.692391      5.190152
  N      -0.472932     -3.884814      4.812008
  C      -1.104220     -4.070086      3.561074
  C      -0.468199     -4.874910      2.603854
  C      -1.039256     -5.073727      1.350519
  C      -2.240020     -4.440919      1.057251
  F      -2.791036     -4.632217     -0.168642
  C      -2.916618     -3.658290      1.998308
  C      -4.234459     -3.002696      1.703137
  O      -5.157835     -3.085833      2.495509
  C      -4.320587     -2.111201      0.450563
  C      -4.228830     -0.704152      1.002184
  C      -5.385938      0.092384      1.109577
  C      -5.330202      1.273306      1.833952
  N      -4.208176      1.657765      2.451386
  C      -3.069156      0.893271      2.363205
  C      -3.031730     -0.272017      1.574566
  C      -2.342848     -3.492471      3.266028
  C      -8.408381     -6.519373     13.211041
  C      -7.918553     -6.878894     11.824890
  O      -7.659915     -8.036036     11.503430
  N      -7.795953     -5.804008     10.964832
  C      -7.394407     -5.792273      9.620812
  C      -7.065947     -6.957645      8.898654
  C      -6.683301     -6.855420      7.564991
  C      -6.622897     -5.613629      6.946001
  F      -6.245830     -5.586415      5.641595
  C      -6.942882     -4.428875      7.629298
  C      -6.922349     -3.047536      7.060829
  O      -7.259927     -2.098082      7.771776
  C      -6.476829     -2.834143      5.623682
  C      -6.421910     -1.387830      5.233568
  C      -7.533058     -0.739350      4.685276
  C      -7.413999      0.617022      4.384793
  N      -6.304547      1.334800      4.581331
  C      -5.218273      0.719181      5.104179
  C      -5.254852     -0.657071      5.426960
  C      -7.328176     -4.556508      8.974657
  H     -10.818110      0.020327      5.728568
  H      -9.885406     -1.119029      6.753855
  H     -11.288900     -0.237346      7.417584
  H      -8.135601     -0.301230      7.725586
  H      -6.045528     -0.128094      8.537355
  H      -4.204474      1.276312      9.440380
  H      -7.198996      6.993981      7.903642
  H      -8.385585      5.687698      7.655762
  H      -8.334572      4.787605      5.398122
  H      -6.981861      3.689613      3.604499
  H      -4.631292      5.938009      7.332430
  H      -8.463562      3.378907      7.983389
  H       1.214858     -2.075873      6.719142
  H      -0.243929     -2.449778      7.650748
  H       0.774594     -3.781497      7.027881
  H       0.140982     -4.633632      5.120631
  H       0.491541     -5.340019      2.837206
  H      -0.561216     -5.703005      0.600106
  H      -3.506171     -2.330810     -0.248969
  H      -5.286510     -2.278695     -0.042475
  H      -6.323144     -0.224693      0.655587
  H      -6.198680      1.918564      1.951889
  H      -2.126421     -0.876978      1.530564
  H      -2.859069     -2.880669      4.002437
  H      -7.695593     -6.913458     13.947455
  H      -8.542752     -5.442913     13.377022
  H      -9.367476     -7.028492     13.380574
  H      -8.029174     -4.894069     11.352132
  H      -7.114981     -7.925213      9.390983
  H      -6.430429     -7.746086      6.989383
  H      -7.152939     -3.403471      4.965609
  H      -5.490798     -3.305456      5.489748
  H      -8.467926     -1.272324      4.504846
  H      -8.262454      1.161749      3.955778
  H      -4.370591     -1.167904      5.801530
  H      -7.581462     -3.636287      9.505289
  N      -2.657654      3.932948      2.582914
  N      -2.364990      3.830687      1.326956
  H      -2.551901      2.956783      0.825036
  H      -2.228086      4.678472      0.776577
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.548871999852
  N      -3.188671      4.562453      5.318379
  Mo     -3.314640      2.992350      4.023852
  N      -4.093281      1.500304      5.294878
  C      -3.039249      0.878288      6.100235
  C      -2.084984      1.965095      6.545413
  N      -1.497230      2.666568      5.352242
  C      -0.951626      4.001800      5.753002
  C      -2.109108      4.882978      6.214358
  C      -0.426966      1.784030      4.737530
  C      -0.771570      1.447641      3.288880
  N      -2.202029      1.397809      3.256626
  H      -1.822530      5.946118      6.140890
  H      -2.373595      4.696045      7.271424
  H      -0.481768      4.430827      4.858367
  H      -0.185785      3.875688      6.534853
  H      -0.314597      0.483656      3.008883
  H      -0.383500      2.225907      2.604413
  H      -0.400217      0.854233      5.317296
  H       0.544836      2.285968      4.826155
  H      -3.473606      0.418607      7.003516
  H      -2.502000      0.082922      5.556240
  H      -2.646247      2.698155      7.135162
  H      -1.264711      1.568458      7.164121
  C     -10.423116     -0.158101      6.735221
  C      -9.579119      1.031637      7.146419
  O      -9.970135      2.190108      6.987834
  N      -8.377518      0.701078      7.725602
  C      -7.381081      1.552651      8.216623
  C      -6.175060      0.962337      8.633445
  C      -5.144195      1.744995      9.138328
  C      -5.319262      3.120239      9.250206
  F      -4.277562      3.864883      9.698991
  C      -6.505907      3.742973      8.843476
  C      -6.693799      5.225180      8.948513
  O      -6.317062      5.865811      9.915823
  C      -7.313742      5.922446      7.721259
  C      -6.581869      5.459426      6.490055
  C      -7.245736      4.842927      5.416042
  C      -6.502294      4.221268      4.418890
  N      -5.164345      4.223720      4.441784
  C      -4.508031      4.851274      5.462675
  C      -5.184853      5.505443      6.494075
  C      -7.527149      2.942315      8.309931
  C       0.383077     -2.775002      6.800349
  C      -0.435036     -2.717277      5.531363
  O      -1.021793     -1.689798      5.179864
  N      -0.456715     -3.879148      4.798480
  C      -1.091680     -4.067374      3.549851
  C      -0.455160     -4.869577      2.590626
  C      -1.029266     -5.070523      1.339077
  C      -2.233346     -4.442148      1.049443
  F      -2.786634     -4.636216     -0.174997
  C      -2.910197     -3.662229      1.992568
  C      -4.229657     -3.008311      1.700967
  O      -5.151374     -3.093602      2.495203
  C      -4.319770     -2.116049      0.449448
  C      -4.228308     -0.709146      1.001349
  C      -5.384842      0.088231      1.107096
  C      -5.329567      1.268364      1.832610
  N      -4.208817      1.650958      2.453674
  C      -3.070622      0.885735      2.367294
  C      -3.032176     -0.278261      1.576852
  C      -2.333285     -3.494726      3.258551
  C      -8.406395     -6.527447     13.216273
  C      -7.928889     -6.886940     11.825899
  O      -7.689310     -8.046389     11.497908
  N      -7.794633     -5.810018     10.970311
  C      -7.398191     -5.797591      9.624723
  C      -7.078533     -6.963088      8.898795
  C      -6.699613     -6.859888      7.564156
  C      -6.634560     -5.616983      6.947804
  F      -6.261665     -5.588698      5.642311
  C      -6.945755     -4.432082      7.634940
  C      -6.919992     -3.049822      7.069272
  O      -7.250136     -2.100224      7.783428
  C      -6.482385     -2.835773      5.629548
  C      -6.426948     -1.389131      5.240182
  C      -7.537368     -0.740581      4.690878
  C      -7.417533      0.616218      4.390678
  N      -6.307598      1.333151      4.587231
  C      -5.221836      0.716810      5.110785
  C      -5.260078     -0.658977      5.434911
  C      -7.327434     -4.560817      8.981195
  H     -10.832949      0.041107      5.736801
  H      -9.874817     -1.108363      6.728399
  H     -11.272200     -0.244724      7.428694
  H      -8.130261     -0.291278      7.723319
  H      -6.044997     -0.117446      8.544062
  H      -4.204524      1.289275      9.447086
  H      -7.203286      7.001791      7.890368
  H      -8.387100      5.692379      7.647620
  H      -8.333655      4.794306      5.386882
  H      -6.978718      3.687286      3.599657
  H      -4.632491      5.940139      7.327716
  H      -8.459981      3.388460      7.975968
  H       1.144636     -1.984072      6.763336
  H      -0.274957     -2.554338      7.652227
  H       0.873187     -3.741510      6.968606
  H       0.160273     -4.625904      5.105769
  H       0.507213     -5.330628      2.821063
  H      -0.551156     -5.697935      0.587179
  H      -3.506513     -2.334465     -0.251775
  H      -5.286525     -2.284097     -0.041769
  H      -6.321842     -0.228298      0.652296
  H      -6.197858      1.914079      1.949316
  H      -2.127269     -0.883917      1.534327
  H      -2.850088     -2.884925      3.996132
  H      -7.678202     -6.906531     13.945678
  H      -8.555645     -5.452541     13.379239
  H      -9.354430     -7.051652     13.400594
  H      -8.016942     -4.899104     11.361691
  H      -7.132260     -7.931519      9.388926
  H      -6.453716     -7.750570      6.985578
  H      -7.162469     -3.403704      4.974501
  H      -5.497788     -3.308766      5.491051
  H      -8.472750     -1.272616      4.510861
  H      -8.265599      1.161526      3.961808
  H      -4.376494     -1.169295      5.811471
  H      -7.574496     -3.640439      9.514459
  N      -2.661032      3.922960      2.587513
  N      -2.365330      3.843266      1.330670
  H      -2.553090      2.977989      0.814310
  H      -2.240499      4.702088      0.794561
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.548975068138
  N      -3.185911      4.561714      5.320229
  Mo     -3.312842      2.990242      4.025356
  N      -4.091447      1.501011      5.298359
  C      -3.037274      0.879508      6.104660
  C      -2.080769      1.965589      6.546399
  N      -1.494952      2.666176      5.352093
  C      -0.949296      4.001359      5.753483
  C      -2.106617      4.882297      6.216162
  C      -0.425033      1.785157      4.734993
  C      -0.772093      1.446983      3.287040
  N      -2.202522      1.391528      3.259458
  H      -1.819612      5.945305      6.140771
  H      -2.370323      4.697211      7.273744
  H      -0.479611      4.431519      4.859361
  H      -0.183064      3.874859      6.534900
  H      -0.311391      0.484664      3.007316
  H      -0.388798      2.225725      2.600360
  H      -0.396327      0.854901      5.313892
  H       0.545894      2.289066      4.821400
  H      -3.470005      0.421726      7.009482
  H      -2.500245      0.084125      5.560749
  H      -2.637988      2.699401      7.139207
  H      -1.259150      1.567085      7.162204
  C     -10.426924     -0.160705      6.742108
  C      -9.580906      1.029701      7.146167
  O      -9.968732      2.188200      6.979970
  N      -8.382037      0.698978      7.730679
  C      -7.383726      1.550708      8.217036
  C      -6.177741      0.960120      8.633745
  C      -5.144974      1.742655      9.134710
  C      -5.317934      3.118258      9.243075
  F      -4.273991      3.862687      9.686735
  C      -6.504528      3.741169      8.837625
  C      -6.691483      5.223428      8.941350
  O      -6.310427      5.863509      9.907522
  C      -7.315336      5.920322      7.715575
  C      -6.580855      5.460651      6.484071
  C      -7.242490      4.845979      5.408101
  C      -6.497126      4.223495      4.412728
  N      -5.159510      4.226295      4.438443
  C      -4.504268      4.854521      5.460293
  C      -5.183790      5.507956      6.490808
  C      -7.528313      2.940607      8.307844
  C       0.371703     -2.778298      6.804466
  C      -0.431976     -2.714480      5.526940
  O      -1.018075     -1.686640      5.175424
  N      -0.453320     -3.876529      4.794215
  C      -1.089747     -4.066176      3.546471
  C      -0.454825     -4.870720      2.588091
  C      -1.031155     -5.074275      1.337898
  C      -2.235609     -4.446126      1.049074
  F      -2.790933     -4.643969     -0.174011
  C      -2.910474     -3.663637      1.991396
  C      -4.229800     -3.009740      1.699253
  O      -5.151085     -3.092835      2.494352
  C      -4.318575     -2.118223      0.447370
  C      -4.226599     -0.711113      0.998533
  C      -5.383004      0.086442      1.103700
  C      -5.328996      1.265859      1.829921
  N      -4.209154      1.647423      2.453774
  C      -3.071116      0.883050      2.367487
  C      -3.031161     -0.280184      1.575495
  C      -2.331302     -3.493516      3.255688
  C      -8.403159     -6.528675     13.219275
  C      -7.939574     -6.890400     11.824722
  O      -7.713435     -8.051325     11.492584
  N      -7.794485     -5.812090     10.972750
  C      -7.399236     -5.799031      9.626807
  C      -7.082648     -6.964488      8.899552
  C      -6.703700     -6.860842      7.564969
  C      -6.636244     -5.617392      6.949885
  F      -6.263558     -5.588194      5.644501
  C      -6.944679     -4.432570      7.638486
  C      -6.917286     -3.050370      7.073221
  O      -7.246944     -2.100671      7.787345
  C      -6.478625     -2.835654      5.634014
  C      -6.423355     -1.388986      5.244008
  C      -7.533504     -0.742126      4.692705
  C      -7.415048      0.615409      4.393548
  N      -6.305850      1.333121      4.590950
  C      -5.219766      0.717473      5.115108
  C      -5.257711     -0.657961      5.440339
  C      -7.326154     -4.561784      8.984666
  H     -10.812149      0.021304      5.730542
  H      -9.886934     -1.115412      6.767274
  H     -11.292473     -0.224054      7.417215
  H      -8.135841     -0.293687      7.729025
  H      -6.051141     -0.120272      8.547736
  H      -4.205458      1.287232      9.443264
  H      -7.208638      7.000015      7.885055
  H      -8.387841      5.686792      7.643711
  H      -8.330358      4.798701      5.376848
  H      -6.971174      3.686939      3.593890
  H      -4.633083      5.940750      7.326513
  H      -8.460686      3.387439      7.973679
  H       1.078128     -1.937940      6.818006
  H      -0.311480     -2.643671      7.655343
  H       0.920998     -3.718373      6.936258
  H       0.163405     -4.623468      5.101658
  H       0.507585     -5.331692      2.818370
  H      -0.554630     -5.703956      0.586945
  H      -3.504427     -2.338073     -0.252313
  H      -5.284934     -2.285691     -0.044747
  H      -6.319792     -0.229967      0.648316
  H      -6.197708      1.911117      1.945735
  H      -2.126144     -0.885743      1.534207
  H      -2.846801     -2.881748      3.992478
  H      -7.671038     -6.911909     13.942619
  H      -8.543442     -5.452602     13.382724
  H      -9.353004     -7.046291     13.411933
  H      -8.007312     -4.900358     11.367549
  H      -7.139636     -7.933342      9.388518
  H      -6.460198     -7.751442      6.985276
  H      -7.157411     -3.403292      4.977407
  H      -5.493917     -3.308941      5.497188
  H      -8.467923     -1.275160      4.511293
  H      -8.263293      1.160526      3.965091
  H      -4.374600     -1.167383      5.818821
  H      -7.571759     -3.641498      9.518711
  N      -2.665721      3.919699      2.589383
  N      -2.366590      3.873549      1.331846
  H      -2.554376      3.021261      0.794157
  H      -2.259123      4.747354      0.816287
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.549002948885
  N      -3.181470      4.567372      5.315664
  Mo     -3.309287      2.992934      4.025232
  N      -4.086947      1.505283      5.300284
  C      -3.033258      0.886176      6.108278
  C      -2.077410      1.972983      6.547968
  N      -1.492378      2.670853      5.352680
  C      -0.945794      4.006142      5.751791
  C      -2.102777      4.889185      6.212051
  C      -0.423644      1.788475      4.736037
  C      -0.770192      1.450619      3.287740
  N      -2.200653      1.393079      3.260197
  H      -1.814341      5.951571      6.133832
  H      -2.368389      4.707177      7.269680
  H      -0.475208      4.434291      4.857205
  H      -0.180255      3.880569      6.534052
  H      -0.307519      0.489391      3.007633
  H      -0.388020      2.230351      2.601573
  H      -0.396902      0.857376      5.313696
  H       0.547784      2.291335      4.822565
  H      -3.466183      0.428986      7.013149
  H      -2.493303      0.091524      5.566086
  H      -2.632591      2.707900      7.141363
  H      -1.255455      1.573648      7.162928
  C     -10.429044     -0.156226      6.734883
  C      -9.581364      1.032657      7.138787
  O      -9.964859      2.191965      6.967729
  N      -8.386802      0.699370      7.730733
  C      -7.387209      1.549703      8.216662
  C      -6.181810      0.957438      8.632267
  C      -5.146931      1.738523      9.131590
  C      -5.317573      3.114131      9.238857
  F      -4.270968      3.857611      9.678743
  C      -6.503908      3.738574      8.836627
  C      -6.689007      5.221451      8.939694
  O      -6.306880      5.859607      9.906859
  C      -7.312245      5.918461      7.714394
  C      -6.577430      5.460425      6.482187
  C      -7.238792      4.846430      5.406164
  C      -6.492750      4.225180      4.410193
  N      -5.155476      4.229809      4.434846
  C      -4.500380      4.859323      5.456379
  C      -5.180293      5.509593      6.488374
  C      -7.530587      2.939893      8.308781
  C       0.364236     -2.757589      6.806579
  C      -0.439220     -2.697177      5.528651
  O      -1.014024     -1.667555      5.164452
  N      -0.473025     -3.868012      4.809943
  C      -1.110259     -4.065210      3.563798
  C      -0.481215     -4.883227      2.613032
  C      -1.059122     -5.093650      1.364510
  C      -2.258914     -4.459272      1.070288
  F      -2.815830     -4.662620     -0.151384
  C      -2.928250     -3.664056      2.005569
  C      -4.243497     -3.005677      1.706526
  O      -5.169365     -3.084327      2.496706
  C      -4.322531     -2.116933      0.452453
  C      -4.226944     -0.709442      1.001435
  C      -5.382488      0.089685      1.107021
  C      -5.327923      1.269063      1.833121
  N      -4.207333      1.649337      2.457096
  C      -3.070136      0.884225      2.369589
  C      -3.031209     -0.279688      1.578010
  C      -2.347678     -3.486313      3.267960
  C      -8.388170     -6.546428     13.209130
  C      -7.924982     -6.904122     11.813304
  O      -7.694478     -8.063498     11.478956
  N      -7.788056     -5.824044     10.962204
  C      -7.392712     -5.806984      9.616335
  C      -7.072033     -6.970053      8.887172
  C      -6.693266     -6.862842      7.552819
  C      -6.630296     -5.618088      6.939936
  F      -6.258322     -5.585076      5.634507
  C      -6.943132     -4.435623      7.630623
  C      -6.920460     -3.052567      7.067247
  O      -7.260320     -2.105725      7.780295
  C      -6.472396     -2.832985      5.632196
  C      -6.418094     -1.385473      5.244660
  C      -7.529270     -0.737197      4.697129
  C      -7.411045      0.620319      4.398955
  N      -6.301854      1.337970      4.595634
  C      -5.215155      0.721768      5.117660
  C      -5.252099     -0.654429      5.440269
  C      -7.324322     -4.568315      8.976463
  H     -10.814189      0.025380      5.723166
  H      -9.891125     -1.111991      6.761048
  H     -11.295322     -0.216296      7.409393
  H      -8.142645     -0.293775      7.729197
  H      -6.058718     -0.123486      8.547963
  H      -4.207776      1.282603      9.440255
  H      -7.207763      6.998493      7.883594
  H      -8.384392      5.683103      7.643753
  H      -8.326609      4.798579      5.375630
  H      -6.966484      3.687226      3.592053
  H      -4.629977      5.943788      7.323623
  H      -8.462060      3.388712      7.975159
  H       1.076441     -1.922157      6.815063
  H      -0.317296     -2.615736      7.657590
  H       0.907679     -3.700757      6.941580
  H       0.138358     -4.616409      5.124491
  H       0.477833     -5.348883      2.847716
  H      -0.587000     -5.733373      0.619301
  H      -3.505619     -2.342184     -0.242335
  H      -5.287279     -2.281005     -0.043954
  H      -6.319470     -0.225439      0.651059
  H      -6.196321      1.914825      1.948753
  H      -2.126945     -0.886512      1.538179
  H      -2.857666     -2.863152      3.999168
  H      -7.645032     -6.913521     13.929675
  H      -8.547417     -5.472612     13.369853
  H      -9.326884     -7.081291     13.408823
  H      -8.003627     -4.913887     11.359090
  H      -7.125809     -7.939935      9.374468
  H      -6.446787     -7.751573      6.971518
  H      -7.145955     -3.399430      4.968976
  H      -5.486370     -3.304636      5.499839
  H      -8.463722     -1.270100      4.515885
  H      -8.259984      1.166340      3.973244
  H      -4.368659     -1.165383      5.815756
  H      -7.573568     -3.649996      9.512171
  N      -2.658947      3.915076      2.584058
  N      -2.360321      3.852238      1.327130
  H      -2.543041      2.991610      0.800827
  H      -2.251396      4.718388      0.798942
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.549020846136
  N      -3.177763      4.572459      5.313171
  Mo     -3.306058      2.996648      4.024439
  N      -4.085558      1.510162      5.299231
  C      -3.032678      0.892021      6.108477
  C      -2.076763      1.978405      6.548163
  N      -1.490620      2.675340      5.352936
  C      -0.943074      4.010236      5.751668
  C      -2.099730      4.894641      6.210318
  C      -0.422520      1.792218      4.736233
  C      -0.768435      1.456560      3.287196
  N      -2.198930      1.396701      3.259647
  H      -1.810159      5.956640      6.131772
  H      -2.367184      4.713137      7.267561
  H      -0.471473      4.437296      4.857072
  H      -0.178356      3.884398      6.534713
  H      -0.304032      0.496747      3.005095
  H      -0.387427      2.238418      2.602806
  H      -0.397960      0.859882      5.312059
  H       0.549599      2.293555      4.823798
  H      -3.467374      0.434835      7.012550
  H      -2.490634      0.097524      5.567693
  H      -2.630796      2.714244      7.141434
  H      -1.255557      1.577497      7.163244
  C     -10.428743     -0.155654      6.730158
  C      -9.579672      1.032418      7.133368
  O      -9.959175      2.192324      6.957341
  N      -8.388123      0.697649      7.731022
  C      -7.387473      1.547861      8.215394
  C      -6.181104      0.955620      8.627908
  C      -5.145137      1.736737      9.125125
  C      -5.315878      3.111958      9.232736
  F      -4.267641      3.855757      9.669453
  C      -6.503438      3.736360      8.835158
  C      -6.688166      5.219631      8.939062
  O      -6.307837      5.855833      9.908263
  C      -7.310031      5.916961      7.714431
  C      -6.574888      5.460384      6.481894
  C      -7.236117      4.847876      5.405009
  C      -6.489277      4.229263      4.407861
  N      -5.152052      4.234127      4.432438
  C      -4.497353      4.862928      5.454836
  C      -5.177819      5.509853      6.488427
  C      -7.531728      2.938108      8.309610
  C       0.347853     -2.760108      6.819383
  C      -0.450429     -2.696760      5.537994
  O      -1.015619     -1.664477      5.166699
  N      -0.491774     -3.870898      4.824654
  C      -1.126846     -4.069367      3.577660
  C      -0.501059     -4.895832      2.632132
  C      -1.077771     -5.108410      1.383294
  C      -2.272873     -4.467928      1.083743
  F      -2.828971     -4.672045     -0.138274
  C      -2.939125     -3.664266      2.013800
  C      -4.251146     -3.002545      1.708867
  O      -5.180977     -3.078351      2.494615
  C      -4.321778     -2.114693      0.453740
  C      -4.225000     -0.707488      1.002452
  C      -5.380864      0.091455      1.108395
  C      -5.326947      1.270963      1.834371
  N      -4.206260      1.651193      2.458449
  C      -3.068885      0.886464      2.370295
  C      -3.029479     -0.277517      1.578764
  C      -2.359959     -3.483752      3.276439
  C      -8.372183     -6.555551     13.203188
  C      -7.911269     -6.911062     11.805934
  O      -7.675301     -8.069178     11.471083
  N      -7.781064     -5.830090     10.954774
  C      -7.385589     -5.810541      9.608978
  C      -7.060362     -6.971924      8.879142
  C      -6.682065     -6.862445      7.544824
  C      -6.623483     -5.617073      6.932825
  F      -6.251580     -5.581775      5.627423
  C      -6.940754     -4.436243      7.624319
  C      -6.922134     -3.052554      7.062091
  O      -7.269088     -2.107919      7.774698
  C      -6.469091     -2.829816      5.629544
  C      -6.415470     -1.381889      5.243135
  C      -7.527841     -0.732889      4.698669
  C      -7.410201      0.624491      4.400866
  N      -6.300902      1.342361      4.596089
  C      -5.213315      0.726211      5.115798
  C      -5.248916     -0.650559      5.436840
  C      -7.321841     -4.571089      8.969969
  H     -10.810361      0.021448      5.716310
  H      -9.893184     -1.112523      6.762653
  H     -11.297302     -0.210621      7.402274
  H      -8.145108     -0.295756      7.730378
  H      -6.058305     -0.125309      8.543132
  H      -4.204779      1.281758      9.431929
  H      -7.207339      6.997159      7.884005
  H      -8.381934      5.680100      7.643180
  H      -8.323917      4.799549      5.374649
  H      -6.962992      3.693403      3.588321
  H      -4.628078      5.944883      7.323622
  H      -8.464071      3.387370      7.979192
  H       1.057133     -1.922394      6.836102
  H      -0.337555     -2.628184      7.668868
  H       0.894175     -3.702278      6.949895
  H       0.115009     -4.621405      5.142861
  H       0.454345     -5.366657      2.871346
  H      -0.607979     -5.754550      0.642131
  H      -3.501965     -2.342770     -0.236805
  H      -5.284659     -2.276402     -0.047100
  H      -6.317459     -0.223314      0.651327
  H      -6.195606      1.916403      1.949817
  H      -2.124874     -0.883909      1.539358
  H      -2.866720     -2.853282      4.003840
  H      -7.617471     -6.905720     13.920343
  H      -8.549020     -5.483931     13.360142
  H      -9.299577     -7.106250     13.411828
  H      -7.998972     -4.920950     11.352708
  H      -7.110181     -7.942276      9.365912
  H      -6.432066     -7.749869      6.963002
  H      -7.140034     -3.395293      4.962685
  H      -5.482465     -3.300742      5.498849
  H      -8.462289     -1.266022      4.517974
  H      -8.260036      1.170768      3.977081
  H      -4.364763     -1.162636      5.809712
  H      -7.574321     -3.654125      9.506492
  N      -2.656812      3.917168      2.580520
  N      -2.364446      3.848849      1.322464
  H      -2.550549      2.986735      0.799645
  H      -2.253529      4.712058      0.789916
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.549034692665
  N      -3.174729      4.575689      5.309695
  Mo     -3.303973      2.997834      4.023485
  N      -4.082792      1.512698      5.299565
  C      -3.029597      0.895054      6.108294
  C      -2.073562      1.981487      6.547231
  N      -1.488091      2.678120      5.351280
  C      -0.940239      4.013208      5.748816
  C      -2.096734      4.898253      6.206865
  C      -0.420552      1.794540      4.734059
  C      -0.767500      1.460215      3.285079
  N      -2.197965      1.397128      3.259518
  H      -1.806808      5.960098      6.128407
  H      -2.364668      4.716509      7.263954
  H      -0.468931      4.439341      4.853600
  H      -0.175383      3.887728      6.531778
  H      -0.301258      0.501968      3.000615
  H      -0.389199      2.244249      2.601695
  H      -0.396753      0.861711      5.309205
  H       0.552130      2.294837      4.821447
  H      -3.464887      0.437961      7.012174
  H      -2.487172      0.100297      5.568055
  H      -2.627010      2.717906      7.140292
  H      -1.252224      1.580293      7.161972
  C     -10.431087     -0.154408      6.728793
  C      -9.581828      1.032810      7.134302
  O      -9.959094      2.193146      6.956504
  N      -8.391697      0.696862      7.734498
  C      -7.389781      1.546889      8.217115
  C      -6.182637      0.954471      8.626940
  C      -5.145656      1.735514      9.122181
  C      -5.316199      3.110656      9.229757
  F      -4.266566      3.854563      9.663881
  C      -6.504504      3.735292      8.835048
  C      -6.687690      5.219061      8.938584
  O      -6.306607      5.854965      9.907658
  C      -7.307654      5.916024      7.713720
  C      -6.572405      5.459114      6.481348
  C      -7.233918      4.846390      5.404570
  C      -6.486876      4.229580      4.406623
  N      -5.149458      4.236071      4.429728
  C      -4.494857      4.864709      5.452243
  C      -5.175504      5.509170      6.487297
  C      -7.534097      2.937226      8.312097
  C       0.342974     -2.762760      6.824650
  C      -0.450530     -2.696719      5.540179
  O      -1.014209     -1.664071      5.167810
  N      -0.493181     -3.871131      4.827115
  C      -1.128877     -4.070068      3.580632
  C      -0.505178     -4.899347      2.636226
  C      -1.082960     -5.113214      1.388099
  C      -2.276963     -4.471131      1.088004
  F      -2.834532     -4.675578     -0.133289
  C      -2.941257     -3.664533      2.016891
  C      -4.253054     -3.002741      1.711311
  O      -5.183309     -3.078077      2.496522
  C      -4.322612     -2.115003      0.455921
  C      -4.225418     -0.708110      1.004907
  C      -5.381793      0.090075      1.112668
  C      -5.327528      1.269913      1.838230
  N      -4.206045      1.650794      2.460488
  C      -3.068590      0.886299      2.371176
  C      -3.029454     -0.277515      1.579542
  C      -2.361155     -3.482547      3.278980
  C      -8.373920     -6.561629     13.199087
  C      -7.910467     -6.915188     11.802136
  O      -7.670505     -8.072443     11.467136
  N      -7.783408     -5.833596     10.951194
  C      -7.385408     -5.812334      9.606191
  C      -7.054410     -6.972390      8.876807
  C      -6.674323     -6.861302      7.543120
  C      -6.618972     -5.615641      6.931468
  F      -6.245088     -5.578821      5.626622
  C      -6.941675     -4.436089      7.622591
  C      -6.926111     -3.051997      7.060977
  O      -7.280415     -2.109179      7.772466
  C      -6.467281     -2.827230      5.630781
  C      -6.413592     -1.379000      5.245610
  C      -7.527049     -0.728683      4.704622
  C      -7.409324      0.628494      4.407035
  N      -6.299318      1.345824      4.600464
  C      -5.211076      0.729032      5.117397
  C      -5.245975     -0.648231      5.436832
  C      -7.325023     -4.572476      8.967468
  H     -10.807650      0.020029      5.712626
  H      -9.897452     -1.112203      6.766337
  H     -11.302741     -0.206344      7.397184
  H      -8.149188     -0.296659      7.733826
  H      -6.059603     -0.126335      8.541298
  H      -4.204267      1.281105      9.427100
  H      -7.205778      6.996380      7.882844
  H      -8.379415      5.678471      7.640858
  H      -8.321688      4.796821      5.375027
  H      -6.961027      3.695465      3.586149
  H      -4.625833      5.945426      7.321895
  H      -8.467232      3.386714      7.984239
  H       1.028899     -1.906790      6.862494
  H      -0.350170     -2.668559      7.673075
  H       0.913487     -3.692628      6.939239
  H       0.113825     -4.621607      5.144919
  H       0.449363     -5.371685      2.875969
  H      -0.614610     -5.761511      0.647878
  H      -3.502454     -2.343505     -0.234120
  H      -5.285304     -2.276237     -0.045469
  H      -6.318651     -0.224985      0.656334
  H      -6.196372      1.914966      1.954584
  H      -2.124316     -0.883072      1.538995
  H      -2.865905     -2.849536      4.005660
  H      -7.609151     -6.892004     13.915212
  H      -8.571526     -5.492918     13.351059
  H      -9.288751     -7.130183     13.414440
  H      -8.004572     -4.925244     11.349141
  H      -7.101216     -7.942964      9.363436
  H      -6.420013     -7.747730      6.961630
  H      -7.135455     -3.392273      4.960659
  H      -5.480007     -3.297513      5.502763
  H      -8.462178     -1.261234      4.525681
  H      -8.259894      1.175367      3.985359
  H      -4.360939     -1.161595      5.806272
  H      -7.581658     -3.656559      9.503805
  N      -2.657621      3.916662      2.576774
  N      -2.369235      3.846770      1.317907
  H      -2.556171      2.983962      0.796470
  H      -2.260065      4.708997      0.783404
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.549048681354
  N      -3.172445      4.576180      5.308290
  Mo     -3.302624      2.997665      4.022949
  N      -4.081558      1.513630      5.299805
  C      -3.028571      0.895329      6.107922
  C      -2.071830      1.981105      6.547020
  N      -1.486509      2.677796      5.350587
  C      -0.938119      4.012755      5.747549
  C      -2.094315      4.898349      6.205464
  C      -0.419648      1.793490      4.732896
  C      -0.767193      1.462084      3.283594
  N      -2.197605      1.396392      3.259619
  H      -1.803990      5.960075      6.127633
  H      -2.362314      4.715784      7.262415
  H      -0.466954      4.438338      4.851961
  H      -0.173173      3.887121      6.530381
  H      -0.299270      0.505669      2.995646
  H      -0.391504      2.249048      2.602122
  H      -0.397549      0.859831      5.306827
  H       0.553981      2.291839      4.821257
  H      -3.464786      0.438239      7.011462
  H      -2.486956      0.099801      5.567945
  H      -2.624746      2.718149      7.139787
  H      -1.250637      1.579356      7.161554
  C     -10.434380     -0.150623      6.727111
  C      -9.584061      1.035562      7.133714
  O      -9.959547      2.196325      6.955293
  N      -8.395607      0.698310      7.736869
  C      -7.392351      1.547996      8.217974
  C      -6.184514      0.955379      8.625479
  C      -5.146972      1.736298      9.119792
  C      -5.317682      3.111407      9.228012
  F      -4.267419      3.855387      9.661274
  C      -6.506524      3.736231      8.835154
  C      -6.688136      5.220484      8.938279
  O      -6.307863      5.856429      9.907538
  C      -7.305829      5.916615      7.712562
  C      -6.570301      5.458463      6.480796
  C      -7.232046      4.845946      5.403704
  C      -6.484903      4.230362      4.405300
  N      -5.147228      4.237318      4.427688
  C      -4.492815      4.864831      5.450851
  C      -5.173568      5.507868      6.486793
  C      -7.536739      2.938280      8.313964
  C       0.340432     -2.771994      6.829646
  C      -0.448627     -2.701191      5.542607
  O      -1.014872     -1.668692      5.173776
  N      -0.487638     -3.872757      4.824606
  C      -1.124170     -4.070024      3.578432
  C      -0.500701     -4.897627      2.632421
  C      -1.079764     -5.111325      1.384898
  C      -2.274810     -4.470487      1.086738
  F      -2.834202     -4.674098     -0.133826
  C      -2.938793     -3.665111      2.016993
  C      -4.251986     -3.005200      1.712930
  O      -5.181637     -3.082425      2.498586
  C      -4.323349     -2.116475      0.458069
  C      -4.226516     -0.710049      1.007858
  C      -5.383502      0.087116      1.117356
  C      -5.328665      1.267534      1.842132
  N      -4.206365      1.649498      2.462107
  C      -3.068809      0.885089      2.372093
  C      -3.030039     -0.278624      1.580665
  C      -2.357580     -3.483405      3.278697
  C      -8.372950     -6.563197     13.198672
  C      -7.910218     -6.915988     11.801280
  O      -7.662762     -8.072143     11.467839
  N      -7.788091     -5.834535     10.949377
  C      -7.387569     -5.812408      9.605155
  C      -7.050479     -6.971517      8.877002
  C      -6.668654     -6.859588      7.543874
  C      -6.616974     -5.614061      6.931675
  F      -6.241046     -5.576566      5.627365
  C      -6.945439     -4.435414      7.621576
  C      -6.933159     -3.051192      7.059820
  O      -7.294085     -2.109852      7.769975
  C      -6.468743     -2.825200      5.631630
  C      -6.414438     -1.376732      5.247598
  C      -7.528754     -0.724787      4.710024
  C      -7.410473      0.632256      4.412740
  N      -6.299327      1.348492      4.604267
  C      -5.210688      0.730656      5.118418
  C      -5.245563     -0.647037      5.436406
  C      -7.330910     -4.572615      8.965803
  H     -10.806400      0.020790      5.708808
  H      -9.903029     -1.109542      6.770016
  H     -11.308558     -0.199198      7.392497
  H      -8.153224     -0.295250      7.735534
  H      -6.060584     -0.125210      8.538292
  H      -4.204579      1.282439      9.422971
  H      -7.204571      6.997199      7.880576
  H      -8.377468      5.678567      7.637509
  H      -8.319809      4.795850      5.374285
  H      -6.959672      3.698887      3.583433
  H      -4.623948      5.944441      7.321275
  H      -8.470570      3.387938      7.988214
  H       0.986370     -1.887924      6.900518
  H      -0.361245     -2.738955      7.675990
  H       0.950823     -3.679224      6.918424
  H       0.122739     -4.622073      5.138753
  H       0.454522     -5.369348      2.870781
  H      -0.611469     -5.758497      0.643623
  H      -3.503419     -2.344000     -0.232601
  H      -5.286224     -2.278058     -0.042867
  H      -6.320783     -0.228808      0.662515
  H      -6.197667      1.912209      1.959547
  H      -2.124260     -0.883142      1.538559
  H      -2.861891     -2.851644      4.006770
  H      -7.593084     -6.864954     13.911450
  H      -8.598468     -5.498935     13.343007
  H      -9.269333     -7.155330     13.426634
  H      -8.013567     -4.926831     11.346403
  H      -7.093999     -7.941992      9.364135
  H      -6.409824     -7.745343      6.963328
  H      -7.134625     -3.389944      4.958894
  H      -5.481044     -3.295280      5.506401
  H      -8.464943     -1.256275      4.533388
  H      -8.261546      1.179958      3.993004
  H      -4.359822     -1.161813      5.802702
  H      -7.591890     -3.657440      9.501316
  N      -2.658774      3.916545      2.574978
  N      -2.373526      3.848758      1.315391
  H      -2.560614      2.986626      0.792881
  H      -2.266862      4.711731      0.781543
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.549053178010
  N      -3.172586      4.574901      5.309747
  Mo     -3.302567      2.998087      4.022862
  N      -4.081150      1.513203      5.299208
  C      -3.028169      0.893954      6.106665
  C      -2.071357      1.979358      6.546836
  N      -1.486145      2.676755      5.350468
  C      -0.937687      4.011624      5.747566
  C      -2.093835      4.896979      6.206178
  C      -0.419535      1.792135      4.732698
  C      -0.766664      1.463132      3.282933
  N      -2.197077      1.397962      3.258328
  H      -1.803949      5.958825      6.128547
  H      -2.360825      4.713853      7.263282
  H      -0.466880      4.437484      4.851915
  H      -0.172468      3.885757      6.530077
  H      -0.298798      0.507277      2.993066
  H      -0.391005      2.251482      2.603051
  H      -0.398841      0.857965      5.305799
  H       0.554707      2.289062      4.822571
  H      -3.464505      0.436212      7.009869
  H      -2.487492      0.098204      5.566188
  H      -2.624673      2.716153      7.139508
  H      -1.250177      1.577674      7.161367
  C     -10.438843     -0.148177      6.724440
  C      -9.589164      1.037383      7.134427
  O      -9.963487      2.198419      6.955747
  N      -8.401249      0.699154      7.738234
  C      -7.396865      1.548063      8.218662
  C      -6.188995      0.954696      8.625003
  C      -5.150944      1.734861      9.119426
  C      -5.321181      3.110076      9.228791
  F      -4.270778      3.853418      9.662706
  C      -6.509887      3.735650      8.836300
  C      -6.690149      5.220031      8.940153
  O      -6.309666      5.855714      9.909396
  C      -7.305779      5.917000      7.713856
  C      -6.570205      5.457691      6.482585
  C      -7.232075      4.845475      5.405229
  C      -6.485145      4.230163      4.406631
  N      -5.147355      4.236998      4.428922
  C      -4.492952      4.863269      5.452628
  C      -5.173486      5.506171      6.488815
  C      -7.540436      2.938290      8.315343
  C       0.342863     -2.776138      6.827804
  C      -0.446037     -2.703513      5.540844
  O      -1.014143     -1.671247      5.174187
  N      -0.483994     -3.873911      4.820933
  C      -1.121229     -4.070242      3.575038
  C      -0.498056     -4.896946      2.628078
  C      -1.077593     -5.110074      1.380724
  C      -2.273056     -4.469586      1.083608
  F      -2.833393     -4.673141     -0.136487
  C      -2.936805     -3.664923      2.014833
  C      -4.250576     -3.005363      1.711589
  O      -5.179625     -3.083092      2.497805
  C      -4.322705     -2.115799      0.457142
  C      -4.226449     -0.709569      1.007693
  C      -5.383599      0.087246      1.117334
  C      -5.328487      1.267807      1.841856
  N      -4.206011      1.650519      2.460825
  C      -3.068312      0.886001      2.371174
  C      -3.029815     -0.278011      1.580299
  C      -2.355106     -3.483844      3.276367
  C      -8.371777     -6.559710     13.200992
  C      -7.905714     -6.912972     11.804865
  O      -7.652370     -8.068488     11.473626
  N      -7.789527     -5.832634     10.950703
  C      -7.387975     -5.810968      9.606797
  C      -7.048149     -6.970054      8.879862
  C      -6.665628     -6.858534      7.546898
  C      -6.615832     -5.613447      6.933657
  F      -6.239165     -5.576448      5.629497
  C      -6.947058     -4.434835      7.622239
  C      -6.936516     -3.050904      7.059592
  O      -7.301529     -2.109995      7.768170
  C      -6.469026     -2.825155      5.632199
  C      -6.414637     -1.376704      5.248323
  C      -7.529465     -0.724463      4.712051
  C      -7.411177      0.632557      4.414567
  N      -6.299490      1.348407      4.604992
  C      -5.210574      0.730311      5.118075
  C      -5.245417     -0.647431      5.435846
  C      -7.333326     -4.571670      8.966290
  H     -10.796380      0.017278      5.699954
  H      -9.911553     -1.108724      6.780833
  H     -11.321607     -0.189405      7.378741
  H      -8.159151     -0.294483      7.736014
  H      -6.064835     -0.125741      8.536473
  H      -4.208477      1.280432      9.421577
  H      -7.203249      6.997437      7.881846
  H      -8.377649      5.680312      7.637228
  H      -8.319842      4.795481      5.375548
  H      -6.960281      3.700091      3.584065
  H      -4.623779      5.942070      7.323593
  H      -8.474371      3.388464      7.990499
  H       0.993451     -1.895526      6.898073
  H      -0.358693     -2.739980      7.674094
  H       0.948803     -3.686468      6.916710
  H       0.127733     -4.622864      5.133485
  H       0.457478     -5.368518      2.865551
  H      -0.609424     -5.756611      0.638816
  H      -3.502718     -2.342544     -0.233674
  H      -5.285483     -2.277691     -0.043834
  H      -6.321013     -0.229205      0.663191
  H      -6.197472      1.912447      1.959544
  H      -2.123911     -0.882285      1.537642
  H      -2.859386     -2.853209      4.005360
  H      -7.590545     -6.854797     13.915075
  H      -8.603110     -5.496235     13.342218
  H      -9.265084     -7.156057     13.429788
  H      -8.019634     -4.925287     11.345913
  H      -7.089952     -7.940188      9.367804
  H      -6.404844     -7.744330      6.967295
  H      -7.133318     -3.390677      4.958538
  H      -5.480834     -3.294707      5.509288
  H      -8.466148     -1.255637      4.537009
  H      -8.262487      1.180347      3.995429
  H      -4.359302     -1.162308      5.801033
  H      -7.596371     -3.656510      9.500821
  N      -2.657280      3.918856      2.575934
  N      -2.370127      3.848102      1.316997
  H      -2.558129      2.985522      0.795604
  H      -2.259780      4.709878      0.781999
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.549058872439
  N      -3.173597      4.572050      5.312124
  Mo     -3.303190      2.997536      4.022881
  N      -4.081841      1.511597      5.298674
  C      -3.028957      0.891258      6.105725
  C      -2.071973      1.976245      6.547101
  N      -1.486598      2.674126      5.350934
  C      -0.938039      4.008907      5.748051
  C      -2.094113      4.893804      6.207678
  C      -0.420276      1.789009      4.733440
  C      -0.766244      1.463397      3.282838
  N      -2.196705      1.399686      3.256946
  H      -1.804811      5.955842      6.130296
  H      -2.359721      4.710146      7.265035
  H      -0.467785      4.435098      4.852262
  H      -0.172361      3.883038      6.530101
  H      -0.298733      0.508212      2.990390
  H      -0.390177      2.253573      2.605277
  H      -0.401665      0.854039      5.305263
  H       0.554686      2.284135      4.825827
  H      -3.465026      0.432965      7.008820
  H      -2.489517      0.095144      5.564726
  H      -2.625923      2.712685      7.139597
  H      -1.250780      1.574878      7.161714
  C     -10.440054     -0.144352      6.719288
  C      -9.590215      1.040459      7.131156
  O      -9.964851      2.201730      6.954943
  N      -8.402840      0.701234      7.735420
  C      -7.398623      1.549212      8.217848
  C      -6.191391      0.955155      8.625080
  C      -5.153837      1.734467      9.122022
  C      -5.324075      3.109709      9.233165
  F      -4.274698      3.852430      9.670150
  C      -6.512048      3.735933      8.839057
  C      -6.691564      5.220331      8.943681
  O      -6.312830      5.855657      9.913713
  C      -7.305248      5.918167      7.716506
  C      -6.570147      5.457566      6.485470
  C      -7.232557      4.845777      5.408127
  C      -6.486487      4.229589      4.409480
  N      -5.148682      4.235250      4.431601
  C      -4.493746      4.860360      5.455486
  C      -5.173361      5.504591      6.491452
  C      -7.541739      2.939276      8.315751
  C       0.345286     -2.776439      6.825450
  C      -0.443997     -2.704243      5.538884
  O      -1.014297     -1.672575      5.173740
  N      -0.479844     -3.873748      4.817513
  C      -1.118312     -4.070225      3.572343
  C      -0.495297     -4.895979      2.624464
  C      -1.075540     -5.108999      1.377438
  C      -2.271799     -4.469399      1.081586
  F      -2.833040     -4.673194     -0.138004
  C      -2.935388     -3.665650      2.013875
  C      -4.249589     -3.006126      1.711563
  O      -5.178085     -3.084230      2.498297
  C      -4.322501     -2.115947      0.457480
  C      -4.226771     -0.709616      1.008084
  C      -5.383719      0.087399      1.117028
  C      -5.328055      1.268440      1.840795
  N      -4.205410      1.651785      2.458864
  C      -3.067791      0.886649      2.370238
  C      -3.029931     -0.278203      1.580739
  C      -2.352968     -3.484731      3.274958
  C      -8.366029     -6.554672     13.204167
  C      -7.899770     -6.908795     11.808355
  O      -7.636401     -8.063093     11.480713
  N      -7.792996     -5.830251     10.950718
  C      -7.390300     -5.809358      9.607147
  C      -7.048069     -6.968612      8.881616
  C      -6.664886     -6.857812      7.548785
  C      -6.617036     -5.613308      6.934212
  F      -6.239934     -5.577134      5.630124
  C      -6.950831     -4.434552      7.621249
  C      -6.942041     -3.051082      7.057351
  O      -7.309915     -2.110270      7.764448
  C      -6.471393     -2.825856      5.630651
  C      -6.416441     -1.377396      5.247000
  C      -7.530858     -0.724862      4.710219
  C      -7.411817      0.632030      4.412191
  N      -6.299778      1.347306      4.602969
  C      -5.211565      0.729001      5.117289
  C      -5.247186     -0.648684      5.435181
  C      -7.337554     -4.570734      8.965237
  H     -10.792795      0.020013      5.692978
  H      -9.914400     -1.105621      6.779596
  H     -11.325403     -0.183753      7.370119
  H      -8.160504     -0.292396      7.731523
  H      -6.066626     -0.125120      8.535345
  H      -4.211916      1.279306      9.424722
  H      -7.201019      6.998449      7.884314
  H      -8.377461      5.683286      7.639033
  H      -8.320359      4.796519      5.378231
  H      -6.962465      3.700189      3.586954
  H      -4.623080      5.939294      7.326489
  H      -8.475034      3.390005      7.989720
  H       0.986117     -1.889350      6.901938
  H      -0.357416     -2.753621      7.671355
  H       0.960739     -3.680885      6.909181
  H       0.133596     -4.621829      5.128768
  H       0.460915     -5.366777      2.860777
  H      -0.607400     -5.754780      0.634862
  H      -3.502447     -2.342165     -0.233402
  H      -5.285157     -2.278350     -0.043516
  H      -6.321326     -0.229627      0.663740
  H      -6.196769      1.913509      1.958290
  H      -2.124301     -0.882863      1.538095
  H      -2.857310     -2.855307      4.004881
  H      -7.574950     -6.827542     13.916355
  H      -8.618072     -5.495005     13.338474
  H      -9.245509     -7.167503     13.442230
  H      -8.029555     -4.923438     11.343319
  H      -7.088353     -7.938324      9.370509
  H      -6.402439     -7.743810      6.970254
  H      -7.134441     -3.392093      4.956372
  H      -5.482911     -3.295259      5.510154
  H      -8.467914     -1.255542      4.535741
  H      -8.262587      1.179920      3.992189
  H      -4.361370     -1.163567      5.800875
  H      -7.602509     -3.655455      9.498627
  N      -2.655837      3.920941      2.577660
  N      -2.367007      3.845913      1.319438
  H      -2.555112      2.982199      0.800019
  H      -2.250977      4.705847      0.782726
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.549064216669
  N      -3.175843      4.568814      5.315314
  Mo     -3.305003      2.996963      4.023248
  N      -4.084395      1.509529      5.297927
  C      -3.032191      0.888031      6.105205
  C      -2.075266      1.972500      6.548159
  N      -1.488945      2.670545      5.352798
  C      -0.940114      4.004954      5.750408
  C      -2.096010      4.889572      6.210684
  C      -0.422848      1.784874      4.736078
  C      -0.766337      1.463042      3.284137
  N      -2.196859      1.401967      3.255611
  H      -1.806786      5.951702      6.133481
  H      -2.360961      4.705912      7.268199
  H      -0.469745      4.431563      4.854888
  H      -0.174404      3.878984      6.532433
  H      -0.299512      0.508261      2.989573
  H      -0.388525      2.254694      2.609234
  H      -0.406976      0.848726      5.306078
  H       0.552732      2.278176      4.832064
  H      -3.467950      0.429160      7.008159
  H      -2.493540      0.091925      5.563546
  H      -2.629972      2.708308      7.140746
  H      -1.254279      1.571292      7.163077
  C     -10.438146     -0.141323      6.713525
  C      -9.589046      1.043085      7.127814
  O      -9.964247      2.204444      6.953201
  N      -8.401451      0.703254      7.731132
  C      -7.397928      1.550495      8.215975
  C      -6.191454      0.955993      8.624849
  C      -5.154615      1.734576      9.124622
  C      -5.324891      3.109742      9.237381
  F      -4.276720      3.851832      9.677568
  C      -6.512153      3.736373      8.841545
  C      -6.691861      5.220545      8.947332
  O      -6.314058      5.855268      9.918049
  C      -7.305337      5.919493      7.719988
  C      -6.570949      5.458566      6.488696
  C      -7.233927      4.848201      5.411069
  C      -6.488945      4.230542      4.412332
  N      -5.151321      4.233789      4.434947
  C      -4.495594      4.857584      5.459097
  C      -5.173973      5.503776      6.494573
  C      -7.540805      2.940421      8.315134
  C       0.344963     -2.776718      6.824016
  C      -0.443432     -2.704097      5.537083
  O      -1.016448     -1.673075      5.174119
  N      -0.476523     -3.872446      4.813804
  C      -1.116146     -4.069343      3.569383
  C      -0.493333     -4.894722      2.620976
  C      -1.074244     -5.107872      1.374245
  C      -2.271065     -4.468800      1.079261
  F      -2.832632     -4.672626     -0.140176
  C      -2.934376     -3.665690      2.012246
  C      -4.248410     -3.005487      1.710546
  O      -5.176988     -3.083801      2.497182
  C      -4.321349     -2.115018      0.456850
  C      -4.226354     -0.708447      1.006885
  C      -5.382952      0.089098      1.114101
  C      -5.327403      1.270327      1.837641
  N      -4.205136      1.653675      2.456412
  C      -3.067470      0.888120      2.368983
  C      -3.029813     -0.277481      1.580692
  C      -2.351308     -3.484583      3.272828
  C      -8.355572     -6.547504     13.209228
  C      -7.890867     -6.903309     11.813317
  O      -7.618947     -8.056591     11.489140
  N      -7.795102     -5.827093     10.951475
  C      -7.392574     -5.807506      9.607824
  C      -7.050512     -6.967461      8.883346
  C      -6.667599     -6.857970      7.550333
  C      -6.620389     -5.614107      6.934393
  F      -6.243779     -5.579268      5.630144
  C      -6.954388     -4.434702      7.620221
  C      -6.945767     -3.051846      7.054930
  O      -7.314327     -2.110462      7.760748
  C      -6.474091     -2.827833      5.628071
  C      -6.418855     -1.379524      5.243750
  C      -7.532509     -0.727341      4.705154
  C      -7.412953      0.629455      4.406480
  N      -6.301101      1.344672      4.598255
  C      -5.213659      0.726698      5.114847
  C      -5.250046     -0.650791      5.433619
  C      -7.340456     -4.569651      8.964513
  H     -10.779789      0.019240      5.682788
  H      -9.915816     -1.103732      6.783718
  H     -11.330172     -0.174901      7.355339
  H      -8.158629     -0.290364      7.725228
  H      -6.066510     -0.124253      8.534827
  H      -4.213500      1.278657      9.428590
  H      -7.199542      6.999605      7.887988
  H      -8.377891      5.686180      7.643346
  H      -8.321810      4.800797      5.380579
  H      -6.965661      3.701076      3.590303
  H      -4.622916      5.936271      7.330266
  H      -8.473276      3.391610      7.987383
  H       0.974033     -1.882125      6.908866
  H      -0.359766     -2.769480      7.668665
  H       0.971383     -3.674105      6.902115
  H       0.138427     -4.619722      5.123973
  H       0.463347     -5.364994      2.856436
  H      -0.606239     -5.753322      0.631310
  H      -3.500861     -2.340970     -0.233631
  H      -5.283683     -2.277940     -0.044620
  H      -6.320394     -0.228189      0.660661
  H      -6.195898      1.915869      1.954372
  H      -2.124765     -0.883073      1.539071
  H      -2.855725     -2.855784      4.003217
  H      -7.552920     -6.794207     13.918129
  H      -8.631381     -5.492749     13.335346
  H      -9.218343     -7.178752     13.459442
  H      -8.037748     -4.920707     11.341346
  H      -7.090446     -7.936704      9.373188
  H      -6.405334     -7.744550      6.972621
  H      -7.136812     -3.394961      4.954281
  H      -5.485538     -3.297386      5.509226
  H      -8.469430     -1.258005      4.530134
  H      -8.263090      1.177145      3.985038
  H      -4.364832     -1.165011      5.801629
  H      -7.605382     -3.653831      9.497015
  N      -2.653966      3.922566      2.580268
  N      -2.361786      3.842062      1.323156
  H      -2.548125      2.976250      0.806609
  H      -2.239702      4.699607      0.784026
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.549066311383
  N      -3.177547      4.567076      5.317632
  Mo     -3.306369      2.997184      4.023391
  N      -4.086049      1.508704      5.297511
  C      -3.034059      0.887286      6.105240
  C      -2.077171      1.971671      6.548380
  N      -1.490373      2.669409      5.353500
  C      -0.941383      4.003687      5.751004
  C      -2.097061      4.888030      6.212032
  C      -0.424538      1.783476      4.737176
  C      -0.766299      1.463960      3.284278
  N      -2.196860      1.404915      3.253959
  H      -1.808127      5.950247      6.134146
  H      -2.361117      4.705116      7.269889
  H      -0.471252      4.430446      4.855445
  H      -0.175359      3.878014      6.532809
  H      -0.300177      0.509211      2.988719
  H      -0.386887      2.256194      2.610929
  H      -0.410574      0.846320      5.305576
  H       0.551326      2.275754      4.835607
  H      -3.469174      0.428527      7.008522
  H      -2.495395      0.091387      5.563268
  H      -2.632091      2.707032      7.141342
  H      -1.256177      1.570554      7.163373
  C     -10.434658     -0.138685      6.705823
  C      -9.586670      1.044960      7.124306
  O      -9.964281      2.206489      6.955698
  N      -8.397675      0.704264      7.724129
  C      -7.395727      1.550675      8.213172
  C      -6.190295      0.955568      8.624259
  C      -5.154410      1.733229      9.127548
  C      -5.324473      3.108225      9.241758
  F      -4.277088      3.849435      9.684801
  C      -6.510794      3.735484      8.844156
  C      -6.690659      5.219440      8.950812
  O      -6.313181      5.853335      9.922235
  C      -7.305013      5.919675      7.724083
  C      -6.571505      5.459611      6.491976
  C      -7.235096      4.850370      5.414408
  C      -6.491082      4.231279      4.415592
  N      -5.153697      4.232563      4.438422
  C      -4.497038      4.856012      5.462280
  C      -5.174325      5.503856      6.497374
  C      -7.538552      2.940538      8.314135
  C       0.341414     -2.775432      6.825773
  C      -0.445111     -2.702824      5.537709
  O      -1.015513     -1.671048      5.172677
  N      -0.479206     -3.872006      4.815916
  C      -1.118918     -4.070095      3.571766
  C      -0.497197     -4.898144      2.624899
  C      -1.078200     -5.112343      1.378343
  C      -2.273895     -4.471659      1.081973
  F      -2.835240     -4.676693     -0.137395
  C      -2.936118     -3.666219      2.013545
  C      -4.248978     -3.004286      1.711022
  O      -5.177966     -3.080510      2.497457
  C      -4.320366     -2.114355      0.457167
  C      -4.225707     -0.707331      1.005960
  C      -5.381973      0.090863      1.111325
  C      -5.326935      1.272306      1.834616
  N      -4.205141      1.655483      2.454521
  C      -3.067365      0.889878      2.367924
  C      -3.029590     -0.276482      1.580754
  C      -2.352973     -3.483923      3.273877
  C      -8.342500     -6.543891     13.211640
  C      -7.880423     -6.900723     11.815079
  O      -7.598099     -8.052383     11.494148
  N      -7.796587     -5.826472     10.949541
  C      -7.393954     -5.807136      9.605907
  C      -7.051758     -6.967262      8.881786
  C      -6.669088     -6.858195      7.548670
  C      -6.622692     -5.614575      6.932175
  F      -6.246592     -5.580053      5.627814
  C      -6.957209     -4.435043      7.617561
  C      -6.949221     -3.052634      7.051491
  O      -7.318973     -2.111078      7.756418
  C      -6.476131     -2.828778      5.624931
  C      -6.420476     -1.380476      5.240509
  C      -7.532922     -0.728592      4.699279
  C      -7.412699      0.628101      4.400449
  N      -6.301397      1.343449      4.594083
  C      -5.214905      0.725785      5.113426
  C      -5.252215     -0.651569      5.433080
  C      -7.342645     -4.569576      8.962065
  H     -10.763713      0.018991      5.670415
  H      -9.916291     -1.102432      6.785437
  H     -11.334524     -0.165907      7.336732
  H      -8.154148     -0.289237      7.715133
  H      -6.065830     -0.124719      8.534028
  H      -4.214331      1.276418      9.433303
  H      -7.198148      6.999564      7.893049
  H      -8.377837      5.687395      7.649165
  H      -8.323043      4.804433      5.383869
  H      -6.968248      3.700735      3.594525
  H      -4.622459      5.934961      7.333260
  H      -8.469999      3.392323      7.984394
  H       0.966547     -1.878424      6.913854
  H      -0.365104     -2.772518      7.669026
  H       0.971050     -3.670597      6.903314
  H       0.133913     -4.620036      5.127901
  H       0.458610     -5.369678      2.861328
  H      -0.611180     -5.759952      0.636681
  H      -3.499307     -2.340839     -0.232478
  H      -5.282279     -2.277415     -0.045120
  H      -6.319018     -0.226244      0.656912
  H      -6.195338      1.918198      1.950268
  H      -2.125077     -0.882981      1.540567
  H      -2.856794     -2.853184      4.003030
  H      -7.528209     -6.763908     13.916175
  H      -8.642983     -5.495028     13.330326
  H      -9.187220     -7.193903     13.474591
  H      -8.045747     -4.920939     11.337283
  H      -7.091134     -7.936332      9.372000
  H      -6.406764     -7.744924      6.971222
  H      -7.138269     -3.396074      4.950750
  H      -5.487473     -3.298505      5.507623
  H      -8.469279     -1.259433      4.522078
  H      -8.262003      1.175698      3.977267
  H      -4.367837     -1.165326      5.803657
  H      -7.607788     -3.653621      9.494236
  N      -2.653498      3.925074      2.581899
  N      -2.360643      3.839475      1.325258
  H      -2.546598      2.971812      0.811747
  H      -2.233160      4.694627      0.783705
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.548487632124
  N      -3.197444      4.573915      5.318241
  Mo     -3.324639      2.996673      4.032553
  N      -4.096243      1.512255      5.316259
  C      -3.043817      0.900494      6.128198
  C      -2.087767      1.989157      6.560320
  N      -1.505416      2.680428      5.359652
  C      -0.958859      4.017755      5.748688
  C      -2.115462      4.901352      6.208571
  C      -0.438216      1.793820      4.745728
  C      -0.781851      1.466542      3.294851
  N      -2.212201      1.403723      3.268978
  H      -1.828466      5.963705      6.125335
  H      -2.377099      4.722081      7.267759
  H      -0.491848      4.441181      4.849877
  H      -0.190689      3.898095      6.529440
  H      -0.313180      0.511960      3.002090
  H      -0.405892      2.256992      2.617367
  H      -0.417068      0.859282      5.319420
  H       0.535742      2.291228      4.838573
  H      -3.477909      0.451842      7.037291
  H      -2.505472      0.098999      5.593516
  H      -2.640574      2.728239      7.150786
  H      -1.264572      1.592706      7.175313
  C     -10.224659     -0.255851      6.586055
  C      -9.425817      0.948788      7.038902
  O      -9.832623      2.099795      6.864914
  N      -8.238662      0.639184      7.658695
  C      -7.277540      1.512396      8.181696
  C      -6.063427      0.949879      8.613116
  C      -5.063453      1.752425      9.147600
  C      -5.277006      3.120063      9.269052
  F      -4.259055      3.888174      9.736878
  C      -6.474351      3.715170      8.856382
  C      -6.694549      5.193880      8.968368
  O      -6.340952      5.830400      9.946980
  C      -7.325247      5.884547      7.744852
  C      -6.592186      5.443976      6.504962
  C      -7.255421      4.835772      5.426482
  C      -6.510917      4.222119      4.424509
  N      -5.173720      4.228403      4.444750
  C      -4.518247      4.856487      5.466576
  C      -5.195568      5.501826      6.503113
  C      -7.467677      2.895905      8.298544
  C       0.318565     -2.771276      6.797265
  C      -0.458437     -2.693700      5.502854
  O      -1.040131     -1.665641      5.145110
  N      -0.489630     -3.861146      4.778259
  C      -1.124127     -4.057296      3.531440
  C      -0.494982     -4.877318      2.582133
  C      -1.073608     -5.090717      1.334203
  C      -2.272010     -4.455048      1.037776
  F      -2.830394     -4.656808     -0.183644
  C      -2.940420     -3.657050      1.970575
  C      -4.255960     -3.001141      1.670357
  O      -5.188075     -3.087381      2.452400
  C      -4.324239     -2.090285      0.433068
  C      -4.234000     -0.692379      1.001121
  C      -5.390091      0.107060      1.104136
  C      -5.337740      1.285692      1.834214
  N      -4.218660      1.662144      2.464469
  C      -3.083326      0.892030      2.382387
  C      -3.042660     -0.268601      1.588694
  C      -2.360635     -3.476858      3.233411
  C      -8.434435     -6.520399     13.244770
  C      -7.952950     -6.876919     11.854526
  O      -7.667062     -8.028691     11.536921
  N      -7.863802     -5.803598     10.988193
  C      -7.449019     -5.786220      9.648318
  C      -7.089675     -6.946781      8.932911
  C      -6.692557     -6.840279      7.603850
  C      -6.647562     -5.598926      6.982980
  F      -6.253096     -5.566233      5.684072
  C      -6.998352     -4.419031      7.659585
  C      -6.987454     -3.038867      7.088485
  O      -7.368014     -2.095471      7.785626
  C      -6.503107     -2.820376      5.664359
  C      -6.440588     -1.372530      5.275540
  C      -7.550286     -0.716977      4.732706
  C      -7.423749      0.636289      4.426952
  N      -6.310506      1.348010      4.617166
  C      -5.226020      0.729873      5.138468
  C      -5.268765     -0.646028      5.468015
  C      -7.399035     -4.550711      9.000111
  H     -10.532956     -0.099464      5.544044
  H      -9.677930     -1.203362      6.670409
  H     -11.138956     -0.317197      7.193690
  H      -7.956674     -0.344556      7.637678
  H      -5.904423     -0.124402      8.512192
  H      -4.115254      1.320854      9.467889
  H      -7.240604      6.966254      7.917126
  H      -8.393532      5.630636      7.673000
  H      -8.343242      4.781839      5.400736
  H      -6.987630      3.691281      3.603523
  H      -4.642850      5.936410      7.336896
  H      -8.405697      3.323132      7.954860
  H       0.947571     -1.877130      6.889389
  H      -0.393448     -2.764770      7.635718
  H       0.944132     -3.669156      6.879752
  H       0.123610     -4.609069      5.090107
  H       0.462657     -5.344913      2.819296
  H      -0.602157     -5.733586      0.590999
  H      -3.499587     -2.304422     -0.256639
  H      -5.283751     -2.245916     -0.076528
  H      -6.324141     -0.204599      0.639602
  H      -6.205879      1.933362      1.946363
  H      -2.137607     -0.874620      1.548333
  H      -2.870955     -2.853487      3.965022
  H      -7.633106     -6.749196     13.961226
  H      -8.728690     -5.469446     13.361526
  H      -9.288592     -7.164216     13.493040
  H      -8.120711     -4.898221     11.371323
  H      -7.127146     -7.914003      9.427078
  H      -6.415768     -7.727299      7.033485
  H      -7.163304     -3.386650      4.987747
  H      -5.516034     -3.295889      5.554849
  H      -8.487774     -1.244064      4.554255
  H      -8.271991      1.185503      4.003254
  H      -4.385384     -1.162226      5.843119
  H      -7.675303     -3.634308      9.525960
  N      -2.681827      3.917919      2.583107
  N      -2.391650      3.831853      1.325542
  H      -2.586000      2.965984      0.811487
  H      -2.266351      4.687113      0.783524
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.548604199312
  N      -3.170989      4.587713      5.247745
  Mo     -3.305768      2.977120      4.002908
  N      -4.063932      1.520403      5.326873
  C      -3.011247      0.941435      6.155181
  C      -2.054966      2.041646      6.546230
  N      -1.479751      2.696592      5.324458
  C      -0.930417      4.041789      5.675460
  C      -2.082798      4.936354      6.122326
  C      -0.415189      1.794849      4.726239
  C      -0.765995      1.429889      3.284832
  N      -2.196154      1.368347      3.274016
  H      -1.793126      5.995531      6.010363
  H      -2.339818      4.784050      7.187150
  H      -0.468670      4.442428      4.763498
  H      -0.157208      3.942746      6.454590
  H      -0.298252      0.468039      3.013561
  H      -0.392701      2.202148      2.584878
  H      -0.380577      0.873145      5.323173
  H       0.556044      2.301740      4.797693
  H      -3.441129      0.528599      7.083506
  H      -2.472102      0.122618      5.645648
  H      -2.598846      2.798752      7.122542
  H      -1.228086      1.660009      7.165680
  C     -10.375425     -0.146960      6.808838
  C      -9.528476      1.048111      7.190334
  O      -9.887632      2.200949      6.936159
  N      -8.352524      0.729633      7.825374
  C      -7.375925      1.599167      8.323827
  C      -6.194715      1.016554      8.816873
  C      -5.178202      1.807440      9.334616
  C      -5.338676      3.184932      9.371108
  F      -4.294914      3.937351      9.813672
  C      -6.503659      3.801181      8.904797
  C      -6.664353      5.292515      8.929398
  O      -6.317362      5.958014      9.891251
  C      -7.285490      5.941878      7.678856
  C      -6.558054      5.475515      6.443116
  C      -7.227428      4.853199      5.377485
  C      -6.488828      4.214750      4.384595
  N      -5.152459      4.217349      4.396888
  C      -4.491989      4.870053      5.401100
  C      -5.161679      5.538024      6.427645
  C      -7.519440      2.994038      8.368993
  C       0.333788     -2.701382      6.774419
  C      -0.436891     -2.647233      5.472277
  O      -1.022395     -1.627810      5.096117
  N      -0.489112     -3.835366      4.783769
  C      -1.125267     -4.059611      3.543232
  C      -0.500294     -4.902421      2.610034
  C      -1.089148     -5.145175      1.371647
  C      -2.286446     -4.511375      1.065321
  F      -2.851804     -4.735097     -0.149657
  C      -2.947966     -3.690929      1.980240
  C      -4.261774     -3.038380      1.680033
  O      -5.195897     -3.109697      2.462708
  C      -4.323805     -2.118755      0.454764
  C      -4.227577     -0.725525      1.020135
  C      -5.375339      0.090446      1.101413
  C      -5.316930      1.281364      1.816820
  N      -4.198950      1.645094      2.461212
  C      -3.076793      0.853447      2.401183
  C      -3.041720     -0.311903      1.618942
  C      -2.360387     -3.483046      3.237162
  C      -8.495233     -6.684730     13.139963
  C      -7.972999     -7.005359     11.754965
  O      -7.650389     -8.144157     11.425591
  N      -7.890888     -5.915829     10.907869
  C      -7.443063     -5.868959      9.579578
  C      -7.028628     -7.010625      8.862656
  C      -6.594936     -6.877429      7.547598
  C      -6.565860     -5.628329      6.942339
  F      -6.125912     -5.566950      5.659611
  C      -6.970154     -4.466621      7.620892
  C      -6.967495     -3.081173      7.065126
  O      -7.383174     -2.151442      7.762018
  C      -6.451895     -2.839793      5.654663
  C      -6.393235     -1.385003      5.279087
  C      -7.495972     -0.732310      4.718630
  C      -7.368536      0.616415      4.409452
  N      -6.265636      1.335034      4.614235
  C      -5.186576      0.729354      5.157415
  C      -5.228330     -0.646290      5.501592
  C      -7.408236     -4.624303      8.947365
  H     -10.686480     -0.041342      5.761002
  H      -9.866925     -1.108684      6.946910
  H     -11.289758     -0.130834      7.420433
  H      -8.091949     -0.261938      7.850612
  H      -6.081350     -0.066162      8.778721
  H      -4.253681      1.356818      9.702720
  H      -7.204320      7.029492      7.820526
  H      -8.354096      5.686034      7.616141
  H      -8.315913      4.803828      5.359233
  H      -6.970130      3.669464      3.576249
  H      -4.600936      5.995249      7.244542
  H      -8.433572      3.438164      7.984858
  H       0.968365     -1.807985      6.843000
  H      -0.380808     -2.661617      7.609450
  H       0.953999     -3.599781      6.888853
  H       0.111677     -4.583463      5.117588
  H       0.456225     -5.368172      2.855766
  H      -0.625004     -5.809057      0.641835
  H      -3.497995     -2.333478     -0.234689
  H      -5.283354     -2.263926     -0.059230
  H      -6.306557     -0.211456      0.623881
  H      -6.177863      1.944503      1.905668
  H      -2.141934     -0.927502      1.592645
  H      -2.869105     -2.843061      3.957649
  H      -7.704816     -6.906195     13.870917
  H      -8.821334     -5.644295     13.267034
  H      -9.337063     -7.355727     13.359057
  H      -8.181984     -5.023405     11.297016
  H      -7.052638     -7.983953      9.346047
  H      -6.272732     -7.749212      6.977144
  H      -7.093993     -3.400710      4.957420
  H      -5.461017     -3.313022      5.561736
  H      -8.423143     -1.263439      4.512193
  H      -8.215003      1.160039      3.973966
  H      -4.344752     -1.159558      5.895011
  H      -7.722642     -3.721614      9.475909
  N      -2.682576      3.858983      2.523300
  N      -2.406631      3.752622      1.262917
  H      -2.613995      2.879905      0.763985
  H      -2.289007      4.598853      0.705085
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.549027299853
  N      -3.176324      4.592593      5.292643
  Mo     -3.319683      3.004442      4.020681
  N      -4.106616      1.532780      5.312949
  C      -3.061515      0.922446      6.134652
  C      -2.098150      2.005614      6.560758
  N      -1.507299      2.680053      5.355233
  C      -0.945863      4.014136      5.733419
  C      -2.092645      4.915186      6.182730
  C      -0.449303      1.776965      4.750238
  C      -0.795900      1.438181      3.302431
  N      -2.226504      1.386969      3.278168
  H      -1.791953      5.972940      6.090013
  H      -2.359113      4.749434      7.242861
  H      -0.472074      4.424265      4.832034
  H      -0.180720      3.893087      6.516995
  H      -0.335764      0.476454      3.020598
  H      -0.412894      2.217508      2.615947
  H      -0.436306      0.847947      5.332698
  H       0.529221      2.266404      4.838483
  H      -3.503068      0.485498      7.046197
  H      -2.526723      0.111574      5.609546
  H      -2.644098      2.754221      7.145271
  H      -1.279572      1.605785      7.180027
  C     -10.433746     -0.041937      6.805497
  C      -9.565760      1.143743      7.172043
  O      -9.950840      2.303916      7.008890
  N      -8.358188      0.809059      7.736461
  C      -7.358671      1.666823      8.211464
  C      -6.144005      1.086389      8.619984
  C      -5.115661      1.876811      9.120633
  C      -5.301276      3.249707      9.229356
  F      -4.258614      4.004600      9.663736
  C      -6.495207      3.861744      8.833301
  C      -6.684613      5.345835      8.920132
  O      -6.293222      5.996656      9.874685
  C      -7.290347      6.021768      7.679120
  C      -6.561896      5.534541      6.454370
  C      -7.230720      4.920600      5.382651
  C      -6.492196      4.278614      4.393521
  N      -5.154629      4.264378      4.416591
  C      -4.493567      4.894033      5.434156
  C      -5.164628      5.561703      6.460510
  C      -7.516349      3.055290      8.309291
  C       0.198121     -2.868349      6.917657
  C      -0.566763     -2.777457      5.616873
  O      -1.123608     -1.738059      5.252650
  N      -0.588450     -3.936564      4.878761
  C      -1.192943     -4.115715      3.614261
  C      -0.543378     -4.926146      2.670130
  C      -1.094857     -5.125516      1.407691
  C      -2.286285     -4.486062      1.092214
  F      -2.818024     -4.671277     -0.143686
  C      -2.974256     -3.697506      2.017949
  C      -4.281799     -3.036679      1.697090
  O      -5.236690     -3.141684      2.449007
  C      -4.330083     -2.127143      0.457694
  C      -4.245523     -0.726739      1.020076
  C      -5.401691      0.074489      1.107021
  C      -5.356072      1.254171      1.835541
  N      -4.241830      1.632532      2.473018
  C      -3.101351      0.869742      2.395881
  C      -3.058634     -0.298073      1.613220
  C      -2.421441     -3.529820      3.295135
  C      -8.347794     -6.713440     13.125362
  C      -7.831944     -7.036738     11.739429
  O      -7.494460     -8.172890     11.416336
  N      -7.765516     -5.950455     10.887132
  C      -7.326228     -5.901190      9.555765
  C      -6.908270     -7.038222      8.834229
  C      -6.490882     -6.900366      7.514396
  C      -6.481834     -5.650805      6.908763
  F      -6.067006     -5.588432      5.617329
  C      -6.890661     -4.493316      7.592079
  C      -6.919728     -3.106086      7.038971
  O      -7.348302     -2.188113      7.741706
  C      -6.414319     -2.850009      5.628130
  C      -6.389139     -1.397039      5.253509
  C      -7.506938     -0.769708      4.694727
  C      -7.408688      0.585941      4.385943
  N      -6.314510      1.325179      4.585210
  C      -5.223717      0.734772      5.125464
  C      -5.240589     -0.639498      5.464866
  C      -7.311850     -4.656913      8.922791
  H     -10.809726      0.099944      5.784081
  H      -9.914513     -1.005561      6.877455
  H     -11.304999     -0.056003      7.476361
  H      -8.101353     -0.181611      7.715538
  H      -6.010781      0.006540      8.534210
  H      -4.168583      1.432936      9.426741
  H      -7.180910      7.105147      7.825298
  H      -8.364062      5.791381      7.608539
  H      -8.319183      4.888030      5.351099
  H      -6.975220      3.747611      3.576150
  H      -4.607383      6.000265      7.289108
  H      -8.453789      3.496400      7.982586
  H       0.840089     -1.983867      7.015671
  H      -0.521481     -2.850362      7.749201
  H       0.809567     -3.775177      7.006077
  H       0.013878     -4.691220      5.196206
  H       0.407860     -5.397737      2.924034
  H      -0.607883     -5.760811      0.668070
  H      -3.495869     -2.343433     -0.220377
  H      -5.281991     -2.283090     -0.065935
  H      -6.331330     -0.237951      0.634415
  H      -6.222606      1.905913      1.933141
  H      -2.152878     -0.903257      1.581851
  H      -2.946492     -2.912635      4.021538
  H      -7.551792     -6.925976     13.852696
  H      -8.677609     -5.674057     13.249708
  H      -9.184763     -7.387227     13.351079
  H      -8.063199     -5.059919     11.275404
  H      -6.918144     -8.011942      9.316499
  H      -6.169828     -7.769186      6.939297
  H      -7.044125     -3.427593      4.931832
  H      -5.412092     -3.294641      5.532065
  H      -8.428285     -1.321765      4.502476
  H      -8.265077      1.112483      3.949839
  H      -4.351547     -1.131330      5.856932
  H      -7.633079     -3.758370      9.453753
  N      -2.659263      3.906127      2.567575
  N      -2.366287      3.811779      1.311389
  H      -2.576582      2.948830      0.798796
  H      -2.229313      4.663910      0.767306
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.548361405773
  N      -3.207715      4.577864      5.296797
  Mo     -3.313767      3.002190      4.005972
  N      -4.083169      1.505550      5.276915
  C      -3.034468      0.901778      6.099906
  C      -2.087494      1.995435      6.539585
  N      -1.502436      2.695289      5.345214
  C      -0.968338      4.035714      5.742129
  C      -2.134360      4.910141      6.195955
  C      -0.424250      1.819910      4.735558
  C      -0.756798      1.491768      3.282112
  N      -2.186113      1.415253      3.248414
  H      -1.853417      5.974433      6.117169
  H      -2.402555      4.727038      7.252721
  H      -0.497869      4.465451      4.848210
  H      -0.204986      3.920058      6.528203
  H      -0.277707      0.542142      2.991049
  H      -0.383898      2.286358      2.607736
  H      -0.395743      0.885379      5.307946
  H       0.543957      2.327355      4.834382
  H      -3.474734      0.453705      7.006319
  H      -2.486917      0.101536      5.572458
  H      -2.646696      2.728681      7.130921
  H      -1.264920      1.601567      7.157412
  C     -10.310213     -0.361173      7.028166
  C      -9.472028      0.862656      7.332726
  O      -9.891924      2.003742      7.127249
  N      -8.248486      0.585591      7.894666
  C      -7.271601      1.489038      8.332005
  C      -6.039858      0.957462      8.755102
  C      -5.032603      1.793137      9.224509
  C      -5.258261      3.162679      9.291485
  F      -4.238422      3.959487      9.703300
  C      -6.470407      3.727956      8.881307
  C      -6.706192      5.207773      8.944681
  O      -6.351572      5.880029      9.898823
  C      -7.355939      5.851787      7.707716
  C      -6.615570      5.407829      6.473985
  C      -7.268728      4.789706      5.395029
  C      -6.514453      4.189263      4.392371
  N      -5.177181      4.213049      4.413759
  C      -4.532067      4.846962      5.439213
  C      -5.219757      5.482559      6.474885
  C      -7.468400      2.875734      8.384078
  C       0.229638     -2.870803      6.803861
  C      -0.522434     -2.768726      5.496765
  O      -1.085680     -1.729458      5.142316
  N      -0.523152     -3.916039      4.740082
  C      -1.110788     -4.079335      3.465461
  C      -0.439112     -4.861334      2.513017
  C      -0.971953     -5.040412      1.239616
  C      -2.167218     -4.408990      0.922439
  F      -2.680401     -4.574220     -0.324118
  C      -2.877068     -3.649470      1.856092
  C      -4.187939     -2.996706      1.532267
  O      -5.150256     -3.128433      2.270188
  C      -4.227863     -2.052321      0.318804
  C      -4.160590     -0.666924      0.921005
  C      -5.325150      0.120592      1.019825
  C      -5.297128      1.281660      1.778061
  N      -4.192130      1.655329      2.433366
  C      -3.045126      0.905378      2.347474
  C      -2.983161     -0.242913      1.536912
  C      -2.343053     -3.503186      3.143504
  C      -8.606046     -6.403011     13.223854
  C      -8.071365     -6.784724     11.860156
  O      -7.753369     -7.938445     11.582805
  N      -7.962717     -5.729885     10.973559
  C      -7.497295     -5.735700      9.650154
  C      -7.089009     -6.905039      8.976519
  C      -6.644919     -6.821370      7.660901
  C      -6.600123     -5.594036      7.012740
  F      -6.162117     -5.585218      5.727389
  C      -6.997801     -4.405666      7.647925
  C      -6.989179     -3.037726      7.047033
  O      -7.411354     -2.086903      7.708648
  C      -6.455007     -2.839849      5.637944
  C      -6.397380     -1.400071      5.223904
  C      -7.500615     -0.765425      4.644735
  C      -7.383775      0.586698      4.327293
  N      -6.283321      1.314150      4.534006
  C      -5.202647      0.712780      5.083344
  C      -5.238948     -0.658116      5.432826
  C      -7.446232     -4.514741      8.975163
  H     -10.714914     -0.266336      6.012352
  H      -9.759403     -1.305306      7.120830
  H     -11.164219     -0.378287      7.720752
  H      -7.965815     -0.397934      7.911347
  H      -5.877164     -0.121267      8.707448
  H      -4.072760      1.388129      9.543537
  H      -7.300055      6.938863      7.855620
  H      -8.417679      5.569080      7.645788
  H      -8.355623      4.722132      5.367170
  H      -6.983399      3.651933      3.570657
  H      -4.673723      5.923597      7.309487
  H      -8.420559      3.278445      8.050745
  H       0.857843     -1.979103      6.922702
  H      -0.499045     -2.875040      7.627779
  H       0.852481     -3.770275      6.884946
  H       0.083520     -4.669459      5.051974
  H       0.515321     -5.325284      2.768772
  H      -0.467468     -5.653195      0.492859
  H      -3.384579     -2.243246     -0.355522
  H      -5.172444     -2.200696     -0.219851
  H      -6.248385     -0.189425      0.533331
  H      -6.172356      1.919227      1.888926
  H      -2.071272     -0.838459      1.499072
  H      -2.885168     -2.908875      3.875976
  H      -7.829973     -6.610288     13.973810
  H      -8.913048     -5.352711     13.307551
  H      -9.463260     -7.049150     13.454358
  H      -8.247992     -4.820395     11.325416
  H      -7.127796     -7.861027      9.491669
  H      -6.331386     -7.715812      7.122125
  H      -7.085956     -3.425641      4.949363
  H      -5.460411     -3.306051      5.572192
  H      -8.427610     -1.306952      4.450917
  H      -8.230146      1.120744      3.881251
  H      -4.362939     -1.156064      5.843346
  H      -7.759292     -3.592227      9.468488
  N      -2.669488      3.933982      2.565663
  N      -2.370856      3.865656      1.309075
  H      -2.565877      3.008182      0.781727
  H      -2.250818      4.729431      0.779370
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.548040921494
  N      -3.181470      4.601670      5.239514
  Mo     -3.317570      2.974152      4.018069
  N      -4.070677      1.538393      5.367861
  C      -3.010939      0.964250      6.194697
  C      -2.049695      2.068748      6.567924
  N      -1.483537      2.713243      5.335186
  C      -0.936282      4.065623      5.666484
  C      -2.090145      4.964103      6.105100
  C      -0.420722      1.804961      4.744967
  C      -0.779950      1.419131      3.312094
  N      -2.210066      1.352773      3.306717
  H      -1.804637      6.022491      5.977743
  H      -2.340847      4.825551      7.172972
  H      -0.479634      4.455764      4.747537
  H      -0.159730      3.978576      6.443367
  H      -0.311359      0.455512      3.049696
  H      -0.412944      2.184120      2.601217
  H      -0.384280      0.895051      5.356906
  H       0.551338      2.311315      4.804756
  H      -3.436199      0.564751      7.130459
  H      -2.480573      0.135968      5.694058
  H      -2.590899      2.831467      7.138659
  H      -1.218051      1.695076      7.186007
  C     -10.209721     -0.093553      6.531468
  C      -9.395916      1.101888      6.978885
  O      -9.750367      2.256552      6.729487
  N      -8.252351      0.780938      7.671643
  C      -7.309975      1.649231      8.237347
  C      -6.147354      1.074669      8.782903
  C      -5.165183      1.873678      9.356869
  C      -5.346360      3.249676      9.401332
  F      -4.337683      4.008762      9.904412
  C      -6.495389      3.856848      8.884469
  C      -6.675120      5.346326      8.912646
  O      -6.360945      6.018029      9.881279
  C      -7.297047      5.981980      7.657280
  C      -6.568494      5.495446      6.432356
  C      -7.239420      4.847867      5.381901
  C      -6.502633      4.198823      4.397002
  N      -5.165600      4.212085      4.401916
  C      -4.503151      4.881194      5.393654
  C      -5.172114      5.558870      6.414594
  C      -7.470261      3.041279      8.290210
  C       0.213184     -2.767023      6.813127
  C      -0.549938     -2.706623      5.508703
  O      -1.120004     -1.680939      5.126781
  N      -0.587628     -3.887664      4.807143
  C      -1.204882     -4.097533      3.554125
  C      -0.561464     -4.922409      2.618308
  C      -1.124292     -5.143061      1.364369
  C      -2.318189     -4.508534      1.047829
  F      -2.860321     -4.714117     -0.180600
  C      -3.000753     -3.707952      1.966778
  C      -4.310590     -3.052225      1.648721
  O      -5.261151     -3.148710      2.407267
  C      -4.348553     -2.108859      0.437316
  C      -4.246101     -0.724025      1.031205
  C      -5.391853      0.091641      1.131013
  C      -5.328927      1.267515      1.866884
  N      -4.208766      1.625003      2.506483
  C      -3.087354      0.838188      2.429876
  C      -3.056642     -0.321851      1.636168
  C      -2.438011     -3.521118      3.237234
  C      -8.428448     -6.801142     13.148030
  C      -7.907322     -7.098384     11.758041
  O      -7.587023     -8.231828     11.408725
  N      -7.828514     -5.994930     10.929261
  C      -7.389161     -5.923750      9.599077
  C      -6.977240     -7.050521      8.858188
  C      -6.557828     -6.892023      7.541402
  C      -6.540399     -5.632065      6.958033
  F      -6.122385     -5.548862      5.668676
  C      -6.941667     -4.484125      7.661359
  C      -6.954820     -3.086933      7.132395
  O      -7.376750     -2.176054      7.847675
  C      -6.449980     -2.815345      5.724627
  C      -6.406886     -1.357206      5.370646
  C      -7.523025     -0.704113      4.836752
  C      -7.406264      0.650151      4.536567
  N      -6.294206      1.365952      4.712026
  C      -5.202669      0.753157      5.223953
  C      -5.240612     -0.620542      5.570216
  C      -7.365732     -4.668224      8.988548
  H     -10.468654      0.029157      5.471670
  H      -9.697459     -1.052340      6.678322
  H     -11.151370     -0.101049      7.099473
  H      -7.993710     -0.209759      7.693082
  H      -6.015618     -0.007923      8.738846
  H      -4.252695      1.437344      9.766372
  H      -7.222759      7.071157      7.783266
  H      -8.364002      5.718422      7.594150
  H      -8.327291      4.789491      5.369645
  H      -6.985639      3.635485      3.601318
  H      -4.611363      6.027444      7.224355
  H      -8.367712      3.478569      7.861930
  H       0.863205     -1.885709      6.883179
  H      -0.505455     -2.715644      7.644257
  H       0.816902     -3.675973      6.930147
  H       0.012788     -4.636769      5.140403
  H       0.393419     -5.386916      2.871842
  H      -0.643038     -5.789866      0.630783
  H      -3.517484     -2.317735     -0.246942
  H      -5.302773     -2.238837     -0.089301
  H      -6.326829     -0.204047      0.657716
  H      -6.190647      1.924123      1.978990
  H      -2.157977     -0.937993      1.599495
  H      -2.959064     -2.894488      3.958700
  H      -7.642604     -7.048700     13.875191
  H      -8.739450     -5.759091     13.296882
  H      -9.280363     -7.464087     13.350289
  H      -8.118879     -5.109799     11.335129
  H      -6.993842     -8.032491      9.323670
  H      -6.241117     -7.752537      6.951428
  H      -7.092474     -3.371689      5.022771
  H      -5.455666     -3.275443      5.616879
  H      -8.454080     -1.236986      4.647643
  H      -8.261745      1.194497      4.121129
  H      -4.353178     -1.131500      5.945028
  H      -7.680385     -3.776835      9.535400
  N      -2.700149      3.837030      2.525178
  N      -2.423247      3.717221      1.266698
  H      -2.634924      2.841316      0.776752
  H      -2.311100      4.558906      0.700653
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.549426902006
  N      -3.173465      4.604832      5.266295
  Mo     -3.310796      2.997695      4.017247
  N      -4.083662      1.540624      5.334308
  C      -3.034012      0.949565      6.162037
  C      -2.075562      2.043658      6.567491
  N      -1.492879      2.702296      5.349946
  C      -0.937961      4.044410      5.707275
  C      -2.088563      4.944776      6.148507
  C      -0.432284      1.795096      4.754311
  C      -0.782354      1.432149      3.312639
  N      -2.213050      1.374163      3.294377
  H      -1.793260      6.002675      6.040581
  H      -2.350966      4.791788      7.211662
  H      -0.469321      4.444828      4.798834
  H      -0.169778      3.938943      6.490213
  H      -0.317657      0.469160      3.041650
  H      -0.405123      2.204031      2.614482
  H      -0.408833      0.875771      5.352834
  H       0.543502      2.292159      4.830364
  H      -3.470534      0.526385      7.082538
  H      -2.497409      0.132396      5.648954
  H      -2.621629      2.798803      7.143874
  H      -1.252495      1.656750      7.188828
  C     -10.418754     -0.064205      6.868495
  C      -9.561867      1.133426      7.219801
  O      -9.956527      2.287655      7.037769
  N      -8.345928      0.816026      7.777302
  C      -7.354685      1.687612      8.244611
  C      -6.140191      1.119805      8.671069
  C      -5.122102      1.921751      9.174206
  C      -5.316102      3.294595      9.262141
  F      -4.282857      4.060279      9.702077
  C      -6.506613      3.895778      8.841331
  C      -6.697754      5.381565      8.901196
  O      -6.316269      6.045565      9.850719
  C      -7.296088      6.036164      7.645079
  C      -6.563058      5.537873      6.426344
  C      -7.229609      4.909205      5.361928
  C      -6.489327      4.257411      4.380413
  N      -5.151820      4.251253      4.400069
  C      -4.492963      4.897772      5.408792
  C      -5.165753      5.573029      6.429270
  C      -7.519652      3.077327      8.320301
  C       0.106763     -2.880562      6.909339
  C      -0.628926     -2.790577      5.590924
  O      -1.185244     -1.754140      5.217645
  N      -0.648187     -3.954113      4.859871
  C      -1.235167     -4.133845      3.587662
  C      -0.571990     -4.941048      2.650194
  C      -1.105697     -5.134207      1.378988
  C      -2.290956     -4.490732      1.048325
  F      -2.804972     -4.669083     -0.196279
  C      -2.992216     -3.706511      1.967116
  C      -4.292999     -3.041294      1.631509
  O      -5.261873     -3.149851      2.364954
  C      -4.311548     -2.103031      0.415267
  C      -4.224832     -0.715391      1.004694
  C      -5.377551      0.091742      1.088969
  C      -5.331973      1.266844      1.826525
  N      -4.221013      1.632076      2.478197
  C      -3.086722      0.859426      2.409482
  C      -3.043242     -0.301814      1.617820
  C      -2.458677     -3.546561      3.253642
  C      -8.417618     -6.764218     13.109224
  C      -7.869522     -7.073614     11.732268
  O      -7.514676     -8.204538     11.409218
  N      -7.796687     -5.981991     10.887356
  C      -7.332335     -5.922894      9.565085
  C      -6.886000     -7.053095      8.849739
  C      -6.444066     -6.907003      7.538881
  C      -6.438378     -5.656039      6.936318
  F      -5.997418     -5.584835      5.653961
  C      -6.874054     -4.505119      7.613766
  C      -6.904589     -3.117182      7.061925
  O      -7.355068     -2.202881      7.755141
  C      -6.369452     -2.856623      5.662891
  C      -6.350247     -1.403414      5.285936
  C      -7.464518     -0.784976      4.709576
  C      -7.369970      0.567831      4.392970
  N      -6.283766      1.314992      4.599723
  C      -5.196440      0.735899      5.157027
  C      -5.209234     -0.635917      5.510096
  C      -7.319868     -4.676644      8.935533
  H     -10.809207      0.065394      5.850816
  H      -9.886780     -1.020685      6.941663
  H     -11.281862     -0.083038      7.550042
  H      -8.079734     -0.172034      7.762096
  H      -6.001500      0.039765      8.601171
  H      -4.175222      1.488699      9.499480
  H      -7.195642      7.122760      7.775830
  H      -8.368191      5.798133      7.572883
  H      -8.318024      4.870576      5.332752
  H      -6.970984      3.713772      3.570919
  H      -4.608431      6.025259      7.250725
  H      -8.455250      3.509470      7.977065
  H       0.752849     -1.999682      7.014519
  H      -0.629779     -2.850487      7.725582
  H       0.709966     -3.790851      7.018004
  H      -0.055469     -4.710931      5.189281
  H       0.375387     -5.413826      2.916353
  H      -0.608884     -5.767067      0.643591
  H      -3.467703     -2.312179     -0.253276
  H      -5.255910     -2.238533     -0.127600
  H      -6.304421     -0.210806      0.604245
  H      -6.197098      1.921717      1.923064
  H      -2.139853     -0.911120      1.588465
  H      -2.995102     -2.933412      3.975765
  H      -7.637528     -6.981485     13.852228
  H      -8.753645     -5.727012     13.235547
  H      -9.257462     -7.442620     13.310330
  H      -8.111801     -5.096485     11.273358
  H      -6.893587     -8.027988      9.330074
  H      -6.100642     -7.770469      6.968488
  H      -6.979844     -3.439625      4.954033
  H      -5.361899     -3.294646      5.589580
  H      -8.378541     -1.342699      4.505465
  H      -8.224867      1.086098      3.944277
  H      -4.320834     -1.119542      5.919096
  H      -7.661523     -3.783017      9.462227
  N      -2.662468      3.880469      2.548634
  N      -2.371463      3.777252      1.291955
  H      -2.579891      2.908997      0.786801
  H      -2.245778      4.626115      0.739823
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.550156137238
  N      -3.187267      4.606439      5.265980
  Mo     -3.310167      2.999391      4.015025
  N      -4.074678      1.537008      5.329088
  C      -3.021911      0.951000      6.158268
  C      -2.068184      2.050704      6.563284
  N      -1.490440      2.717042      5.346842
  C      -0.947223      4.063753      5.707095
  C      -2.105791      4.953684      6.149662
  C      -0.421686      1.821416      4.748923
  C      -0.770728      1.454305      3.308080
  N      -2.200864      1.382692      3.290903
  H      -1.819636      6.014287      6.044078
  H      -2.367127      4.796290      7.212364
  H      -0.481941      4.470262      4.799683
  H      -0.178346      3.963301      6.489929
  H      -0.297546      0.495566      3.037123
  H      -0.401225      2.229284      2.609282
  H      -0.386783      0.903918      5.348515
  H       0.548846      2.328824      4.822642
  H      -3.457021      0.527756      7.079198
  H      -2.482030      0.134912      5.647092
  H      -2.618286      2.801324      7.141438
  H      -1.242120      1.668158      7.183524
  C     -10.326267     -0.174550      6.843785
  C      -9.484084      1.033831      7.194153
  O      -9.879499      2.182728      6.983650
  N      -8.280502      0.732610      7.786935
  C      -7.308585      1.616952      8.271488
  C      -6.102276      1.063195      8.737740
  C      -5.101445      1.879272      9.253158
  C      -5.307491      3.251725      9.319316
  F      -4.290709      4.029489      9.774450
  C      -6.492934      3.839097      8.865157
  C      -6.697151      5.324336      8.911028
  O      -6.358069      5.995400      9.871566
  C      -7.322807      5.964198      7.660519
  C      -6.585917      5.487532      6.436441
  C      -7.246477      4.853564      5.371180
  C      -6.499783      4.220381      4.383120
  N      -5.162310      4.233059      4.400579
  C      -4.509702      4.884804      5.410073
  C      -5.189458      5.547150      6.434321
  C      -7.485432      3.006449      8.326489
  C       0.065780     -2.912341      6.875059
  C      -0.658691     -2.810925      5.551832
  O      -1.207175     -1.769651      5.180584
  N      -0.666407     -3.966748      4.808058
  C      -1.235083     -4.131768      3.525259
  C      -0.553335     -4.918872      2.584181
  C      -1.067760     -5.094943      1.302615
  C      -2.252555     -4.453888      0.965837
  F      -2.746785     -4.613605     -0.289242
  C      -2.972209     -3.689964      1.887818
  C      -4.271381     -3.025419      1.544006
  O      -5.250988     -3.155793      2.259138
  C      -4.275736     -2.062526      0.346025
  C      -4.196202     -0.686024      0.964393
  C      -5.352570      0.114384      1.059288
  C      -5.315053      1.274881      1.818874
  N      -4.207845      1.634967      2.478492
  C      -3.068940      0.871833      2.398057
  C      -3.018114     -0.278099      1.589470
  C      -2.458609     -3.548606      3.184091
  C      -8.496921     -6.651840     13.163776
  C      -7.938417     -6.982702     11.796230
  O      -7.595147     -8.121526     11.488850
  N      -7.847791     -5.901869     10.939327
  C      -7.375591     -5.862428      9.618995
  C      -6.931368     -7.003760      8.920335
  C      -6.481334     -6.876346      7.610307
  C      -6.465260     -5.632924      6.992403
  F      -6.017067     -5.580726      5.711466
  C      -6.898243     -4.471251      7.653229
  C      -6.917545     -3.089078      7.085717
  O      -7.369029     -2.164816      7.764672
  C      -6.377841     -2.847147      5.685398
  C      -6.351702     -1.398474      5.296757
  C      -7.465831     -0.778585      4.721708
  C      -7.368810      0.574200      4.403328
  N      -6.277961      1.317371      4.603064
  C      -5.188973      0.733538      5.153442
  C      -5.206979     -0.635988      5.512781
  C      -7.352586     -4.624228      8.974196
  H     -10.692539     -0.064788      5.814991
  H      -9.791401     -1.126631      6.947094
  H     -11.205078     -0.186420      7.504978
  H      -8.011102     -0.254801      7.795343
  H      -5.954146     -0.017166      8.685420
  H      -4.159304      1.459254      9.606190
  H      -7.250099      7.052574      7.792461
  H      -8.388953      5.698585      7.594946
  H      -8.334130      4.796838      5.346125
  H      -6.975525      3.670640      3.573879
  H      -4.636975      6.002172      7.257271
  H      -8.415754      3.427212      7.955698
  H       0.724415     -2.041586      6.986084
  H      -0.676375     -2.872253      7.685667
  H       0.654566     -3.831578      6.986356
  H      -0.075433     -4.725727      5.136144
  H       0.393778     -5.388949      2.855653
  H      -0.556123     -5.711835      0.563987
  H      -3.424673     -2.257715     -0.317469
  H      -5.213894     -2.188177     -0.209566
  H      -6.276687     -0.183920      0.566979
  H      -6.183813      1.922505      1.926298
  H      -2.111699     -0.882265      1.552402
  H      -3.010200     -2.953061      3.908710
  H      -7.732832     -6.884678     13.918382
  H      -8.808487     -5.605894     13.279887
  H      -9.356460     -7.307514     13.356738
  H      -8.157363     -5.009064     11.312795
  H      -6.947333     -7.972513      9.412477
  H      -6.139733     -7.748676      7.052555
  H      -6.989878     -3.433728      4.980616
  H      -5.372215     -3.289800      5.618857
  H      -8.382711     -1.334320      4.522693
  H      -8.224177      1.094945      3.958591
  H      -4.321950     -1.120087      5.924118
  H      -7.692201     -3.722308      9.487806
  N      -2.670201      3.889764      2.548204
  N      -2.377193      3.797594      1.291386
  H      -2.583089      2.932778      0.779821
  H      -2.261484      4.651891      0.745442
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.550108681631
  N      -3.198225      4.622308      5.261481
  Mo     -3.316218      3.001790      4.026688
  N      -4.074305      1.551004      5.355708
  C      -3.020077      0.980694      6.193941
  C      -2.068812      2.088135      6.582507
  N      -1.494096      2.740508      5.357041
  C      -0.954907      4.092923      5.701999
  C      -2.116167      4.982153      6.139483
  C      -0.423529      1.841319      4.767222
  C      -0.774842      1.452735      3.332203
  N      -2.205054      1.378657      3.317552
  H      -1.834543      6.042898      6.023611
  H      -2.374241      4.833198      7.204266
  H      -0.493825      4.492375      4.789333
  H      -0.183583      4.003188      6.483739
  H      -0.300294      0.491128      3.073313
  H      -0.406933      2.218772      2.622815
  H      -0.380427      0.933586      5.381110
  H       0.544667      2.354572      4.829909
  H      -3.454395      0.571615      7.121473
  H      -2.478722      0.157807      5.695662
  H      -2.619684      2.845055      7.151740
  H      -1.241158      1.715685      7.206735
  C     -10.175273     -0.276034      6.794833
  C      -9.372075      0.953845      7.160944
  O      -9.802439      2.092226      6.961588
  N      -8.155349      0.682616      7.741451
  C      -7.211157      1.590175      8.237232
  C      -5.987571      1.067593      8.694191
  C      -5.009106      1.907416      9.214125
  C      -5.254836      3.272512      9.294406
  F      -4.257671      4.074903      9.750252
  C      -6.460042      3.829307      8.853685
  C      -6.706718      5.308042      8.914465
  O      -6.359886      5.983042      9.869434
  C      -7.338442      5.945187      7.665624
  C      -6.600317      5.479599      6.438027
  C      -7.258637      4.839763      5.374729
  C      -6.509618      4.208100      4.387701
  N      -5.172316      4.229862      4.403342
  C      -4.522273      4.892166      5.407703
  C      -5.204557      5.553833      6.430617
  C      -7.429573      2.973213      8.309644
  C      -0.005685     -2.868044      6.872801
  C      -0.717438     -2.779935      5.541547
  O      -1.248302     -1.738024      5.147517
  N      -0.749537     -3.952513      4.825024
  C      -1.316470     -4.130697      3.543234
  C      -0.642325     -4.939483      2.615303
  C      -1.154937     -5.125065      1.334269
  C      -2.328514     -4.470509      0.984350
  F      -2.820254     -4.638776     -0.270659
  C      -3.041137     -3.685393      1.893884
  C      -4.328740     -3.005703      1.536893
  O      -5.315085     -3.117261      2.245941
  C      -4.304154     -2.034874      0.346046
  C      -4.207934     -0.663348      0.972505
  C      -5.353990      0.152649      1.061794
  C      -5.305355      1.312687      1.821770
  N      -4.198734      1.654600      2.491553
  C      -3.072159      0.873649      2.420974
  C      -3.029295     -0.273881      1.608433
  C      -2.530833     -3.535735      3.190341
  C      -8.570660     -6.662957     13.141494
  C      -7.980754     -6.989098     11.786011
  O      -7.621948     -8.125127     11.486104
  N      -7.880846     -5.907767     10.930766
  C      -7.384494     -5.866104      9.619500
  C      -6.911974     -7.003803      8.933541
  C      -6.438289     -6.874839      7.631994
  C      -6.426126     -5.633334      7.010314
  F      -5.952464     -5.578913      5.738590
  C      -6.886712     -4.475347      7.658636
  C      -6.911083     -3.095715      7.086080
  O      -7.377926     -2.172774      7.756872
  C      -6.345682     -2.852439      5.695802
  C      -6.325617     -1.404287      5.304570
  C      -7.433745     -0.796901      4.704642
  C      -7.344888      0.556349      4.387961
  N      -6.265620      1.310405      4.606972
  C      -5.181169      0.738319      5.178078
  C      -5.193455     -0.629682      5.543971
  C      -7.364541     -4.629655      8.971191
  H     -10.557539     -0.159104      5.772643
  H      -9.605898     -1.210274      6.873499
  H     -11.045184     -0.331605      7.465618
  H      -7.855962     -0.297405      7.735564
  H      -5.807757     -0.007033      8.628736
  H      -4.052078      1.513156      9.557366
  H      -7.277903      7.034077      7.800408
  H      -8.401849      5.668686      7.601058
  H      -8.345863      4.773429      5.353416
  H      -6.982765      3.650496      3.582359
  H      -4.653441      6.016102      7.250553
  H      -8.373197      3.369973      7.946170
  H       0.677895     -2.014411      6.965322
  H      -0.751484     -2.783452      7.676565
  H       0.554926     -3.800839      7.013198
  H      -0.176344     -4.716856      5.171490
  H       0.297171     -5.419030      2.896540
  H      -0.649879     -5.759135      0.605675
  H      -3.449810     -2.240519     -0.309981
  H      -5.238839     -2.141174     -0.219317
  H      -6.278847     -0.132187      0.562854
  H      -6.166422      1.971358      1.925163
  H      -2.130655     -0.890041      1.576464
  H      -3.077960     -2.925076      3.905743
  H      -7.826319     -6.903835     13.912991
  H      -8.880886     -5.616421     13.255964
  H      -9.437599     -7.315937     13.309871
  H      -8.205816     -5.017407     11.296949
  H      -6.925167     -7.971102      9.428767
  H      -6.074308     -7.744387      7.084125
  H      -6.938497     -3.445919      4.980363
  H      -5.334864     -3.286422      5.650917
  H      -8.339366     -1.362289      4.484904
  H      -8.197457      1.068073      3.927674
  H      -4.311832     -1.103837      5.974731
  H      -7.725224     -3.730427      9.475099
  N      -2.684840      3.878981      2.549765
  N      -2.393155      3.785516      1.292452
  H      -2.597129      2.918729      0.783295
  H      -2.287308      4.639555      0.743886
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.550421796876
  N      -3.197055      4.630239      5.258388
  Mo     -3.315908      3.013128      4.018509
  N      -4.068055      1.557135      5.345886
  C      -3.009678      0.985294      6.177965
  C      -2.059615      2.092824      6.567917
  N      -1.490141      2.750311      5.343155
  C      -0.952034      4.102392      5.691132
  C      -2.113251      4.988476      6.134807
  C      -0.420229      1.855154      4.746581
  C      -0.776925      1.467910      3.312399
  N      -2.207178      1.390156      3.303274
  H      -1.833330      6.049980      6.021511
  H      -2.368069      4.836030      7.199889
  H      -0.494182      4.505572      4.778495
  H      -0.178301      4.011286      6.470347
  H      -0.301108      0.507836      3.050323
  H      -0.413848      2.235737      2.602386
  H      -0.371770      0.946670      5.359070
  H       0.546985      2.370708      4.805928
  H      -3.439772      0.571684      7.105488
  H      -2.468626      0.165295      5.674043
  H      -2.610392      2.846364      7.141675
  H      -1.229211      1.719835      7.188128
  C     -10.187713     -0.226557      6.746705
  C      -9.378686      0.994681      7.128329
  O      -9.791202      2.137493      6.916502
  N      -8.182163      0.711091      7.743835
  C      -7.240673      1.610583      8.258566
  C      -6.034353      1.078297      8.749139
  C      -5.058325      1.911735      9.284087
  C      -5.289746      3.280236      9.346341
  F      -4.294469      4.075166      9.818694
  C      -6.478620      3.846313      8.874263
  C      -6.713342      5.327184      8.922074
  O      -6.374620      6.005438      9.877658
  C      -7.336192      5.960425      7.666441
  C      -6.597512      5.486268      6.442197
  C      -7.257248      4.847117      5.379559
  C      -6.509935      4.215757      4.390988
  N      -5.172618      4.238416      4.403485
  C      -4.520856      4.898476      5.408330
  C      -5.201550      5.557719      6.434155
  C      -7.445144      2.996350      8.315558
  C      -0.139115     -2.986675      6.942513
  C      -0.819034     -2.868315      5.597034
  O      -1.343318     -1.818249      5.215730
  N      -0.823701     -4.021317      4.848567
  C      -1.354513     -4.167567      3.547318
  C      -0.651836     -4.948269      2.616512
  C      -1.130191     -5.103040      1.318077
  C      -2.298564     -4.446117      0.955142
  F      -2.757026     -4.583867     -0.316068
  C      -3.038283     -3.688161      1.865876
  C      -4.320217     -3.005637      1.494493
  O      -5.323675     -3.140035      2.174939
  C      -4.279249     -2.025297      0.312048
  C      -4.197336     -0.658162      0.949891
  C      -5.349968      0.148119      1.039630
  C      -5.313514      1.302236      1.809126
  N      -4.210668      1.649633      2.482669
  C      -3.074766      0.881812      2.407277
  C      -3.023551     -0.263034      1.591400
  C      -2.562147     -3.569142      3.178215
  C      -8.507725     -6.667791     13.155335
  C      -7.923784     -6.992974     11.797019
  O      -7.562743     -8.128023     11.496127
  N      -7.828047     -5.911239     10.941790
  C      -7.336303     -5.868802      9.628847
  C      -6.865802     -7.006068      8.940762
  C      -6.397271     -6.876574      7.637386
  C      -6.388454     -5.634984      7.015873
  F      -5.920556     -5.580038      5.742041
  C      -6.847105     -4.477417      7.666268
  C      -6.875025     -3.098102      7.093691
  O      -7.342827     -2.176207      7.765362
  C      -6.317834     -2.855025      5.699854
  C      -6.305973     -1.407644      5.304388
  C      -7.419330     -0.806666      4.707772
  C      -7.337836      0.546529      4.388358
  N      -6.261154      1.306081      4.601519
  C      -5.171767      0.739987      5.169205
  C      -5.176460     -0.627337      5.537740
  C      -7.319681     -4.632247      8.980701
  H     -10.547078     -0.105983      5.716665
  H      -9.630369     -1.166732      6.837949
  H     -11.072109     -0.271918      7.399175
  H      -7.896374     -0.273202      7.752775
  H      -5.865393      0.001240      8.697534
  H      -4.114010      1.510105      9.653276
  H      -7.270676      7.049696      7.795902
  H      -8.400933      5.689567      7.600356
  H      -8.344625      4.783243      5.358294
  H      -6.984537      3.659740      3.585569
  H      -4.649056      6.018876      7.253812
  H      -8.375444      3.400419      7.926697
  H       0.534659     -2.130386      7.074456
  H      -0.905137     -2.928933      7.729472
  H       0.425598     -3.918475      7.072410
  H      -0.255329     -4.791516      5.189858
  H       0.282677     -5.430454      2.909579
  H      -0.602921     -5.715417      0.586661
  H      -3.413980     -2.222988     -0.332085
  H      -5.204569     -2.130687     -0.268714
  H      -6.270779     -0.140851      0.535605
  H      -6.179909      1.953761      1.913932
  H      -2.119624     -0.871181      1.556170
  H      -3.131159     -2.979999      3.894729
  H      -7.759797     -6.908421     13.923446
  H      -8.818284     -5.621578     13.271727
  H      -9.373346     -7.321607     13.327202
  H      -8.152875     -5.021360     11.309250
  H      -6.876732     -7.973539      9.435739
  H      -6.035243     -7.745859      7.087810
  H      -6.911254     -3.453214      4.988909
  H      -5.305266     -3.284565      5.651731
  H      -8.324278     -1.376153      4.495188
  H      -8.195081      1.053803      3.931918
  H      -4.291602     -1.095505      5.968848
  H      -7.679201     -3.733376      9.486078
  N      -2.685695      3.895590      2.544455
  N      -2.394876      3.808057      1.286484
  H      -2.591827      2.940841      0.775097
  H      -2.296106      4.664529      0.740404
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.550572036122
  N      -3.194780      4.647499      5.250841
  Mo     -3.305730      3.026046      4.015591
  N      -4.053548      1.571815      5.347593
  C      -2.992996      1.005210      6.180724
  C      -2.047486      2.117124      6.568788
  N      -1.480273      2.773858      5.342056
  C      -0.947557      4.129336      5.686191
  C      -2.112519      5.012571      6.126319
  C      -0.406999      1.880735      4.748482
  C      -0.763835      1.483903      3.316951
  N      -2.193991      1.400571      3.308706
  H      -1.836828      6.074811      6.009884
  H      -2.366524      4.862415      7.191882
  H      -0.490820      4.531474      4.772539
  H      -0.173946      4.043320      6.466056
  H      -0.284235      0.524596      3.058726
  H      -0.404344      2.249971      2.603217
  H      -0.352630      0.977376      5.367678
  H       0.558186      2.400545      4.803565
  H      -3.422149      0.592100      7.109034
  H      -2.450771      0.184866      5.678964
  H      -2.602141      2.869844      7.139736
  H      -1.215996      1.749422      7.190696
  C     -10.215706     -0.214562      6.746218
  C      -9.395483      1.002250      7.118343
  O      -9.806827      2.147274      6.916565
  N      -8.194948      0.712209      7.723532
  C      -7.245774      1.607443      8.232147
  C      -6.036411      1.072039      8.712013
  C      -5.057801      1.902044      9.248367
  C      -5.289348      3.270308      9.322508
  F      -4.292542      4.061626      9.796964
  C      -6.479094      3.839799      8.855892
  C      -6.712891      5.320310      8.909334
  O      -6.387139      5.994757      9.872065
  C      -7.340078      5.955583      7.657155
  C      -6.600097      5.487201      6.432028
  C      -7.256233      4.841150      5.371038
  C      -6.505266      4.212796      4.383534
  N      -5.167769      4.243994      4.395538
  C      -4.519997      4.908841      5.399686
  C      -5.204738      5.565306      6.424595
  C      -7.447624      2.993022      8.296301
  C      -0.329199     -3.076650      7.015384
  C      -0.967223     -2.934447      5.651971
  O      -1.464412     -1.872804      5.266510
  N      -0.958531     -4.077178      4.887733
  C      -1.447908     -4.198564      3.567715
  C      -0.724403     -4.973120      2.648015
  C      -1.164002     -5.105410      1.333411
  C      -2.314973     -4.432997      0.944226
  F      -2.737390     -4.551935     -0.341255
  C      -3.074554     -3.679478      1.842593
  C      -4.340419     -2.981991      1.444207
  O      -5.359993     -3.108417      2.101578
  C      -4.259491     -1.988015      0.274994
  C      -4.177391     -0.629206      0.930629
  C      -5.328455      0.179091      1.020745
  C      -5.294610      1.323488      1.804530
  N      -4.194541      1.662416      2.486054
  C      -3.058644      0.895321      2.407722
  C      -3.006803     -0.244697      1.585128
  C      -2.637416     -3.582517      3.169889
  C      -8.462654     -6.685619     13.155825
  C      -7.864522     -7.005360     11.802510
  O      -7.497715     -8.138643     11.501901
  N      -7.770566     -5.922504     10.948429
  C      -7.274236     -5.876636      9.637346
  C      -6.793629     -7.010543      8.950651
  C      -6.321789     -6.877690      7.648821
  C      -6.319400     -5.636024      7.027460
  F      -5.848189     -5.578158      5.754835
  C      -6.787949     -4.481584      7.676435
  C      -6.823719     -3.102279      7.104104
  O      -7.301346     -2.184315      7.774146
  C      -6.267144     -2.855998      5.710416
  C      -6.268333     -1.409314      5.312371
  C      -7.386391     -0.819570      4.713264
  C      -7.317448      0.534657      4.394005
  N      -6.246981      1.303795      4.605634
  C      -5.152166      0.747041      5.172053
  C      -5.145960     -0.619129      5.544732
  C      -7.263939     -4.639958      8.989259
  H     -10.592633     -0.088870      5.723264
  H      -9.659675     -1.156645      6.824374
  H     -11.087911     -0.260362      7.414954
  H      -7.915696     -0.273678      7.730390
  H      -5.867391     -0.004851      8.653510
  H      -4.111740      1.498698      9.610938
  H      -7.278503      7.044592      7.789747
  H      -8.403891      5.680519      7.590422
  H      -8.343050      4.768604      5.350858
  H      -6.976893      3.652126      3.579577
  H      -4.655165      6.029051      7.244718
  H      -8.379503      3.399533      7.913961
  H       0.356031     -2.234405      7.175312
  H      -1.117022     -3.012447      7.779948
  H       0.214419     -4.019954      7.152597
  H      -0.408932     -4.857810      5.236224
  H       0.195808     -5.468921      2.962782
  H      -0.620650     -5.713422      0.610200
  H      -3.381886     -2.188043     -0.351250
  H      -5.172346     -2.076592     -0.327758
  H      -6.246821     -0.102837      0.508448
  H      -6.160278      1.975457      1.912190
  H      -2.104239     -0.854888      1.549245
  H      -3.222860     -2.998363      3.876890
  H      -7.725053     -6.935139     13.930941
  H      -8.768700     -5.638403     13.275226
  H      -9.334029     -7.335438     13.313314
  H      -8.102780     -5.034840     11.314650
  H      -6.799664     -7.978130      9.445392
  H      -5.952463     -7.744540      7.100262
  H      -6.853233     -3.461817      4.999800
  H      -5.250173     -3.275290      5.666157
  H      -8.286690     -1.397198      4.502084
  H      -8.179397      1.033841      3.937563
  H      -4.257352     -1.078417      5.976988
  H      -7.631546     -3.743693      9.493392
  N      -2.674061      3.906491      2.541316
  N      -2.377107      3.820632      1.284737
  H      -2.565965      2.951945      0.772903
  H      -2.284402      4.677797      0.738705
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.550806086651
  N      -3.192865      4.676055      5.234931
  Mo     -3.293184      3.050387      4.003701
  N      -4.039363      1.598172      5.338866
  C      -2.977627      1.037247      6.174874
  C      -2.037225      2.153573      6.562017
  N      -1.470183      2.808896      5.333808
  C      -0.943264      4.168030      5.674107
  C      -2.112462      5.048546      6.109489
  C      -0.393266      1.917276      4.744242
  C      -0.749167      1.508694      3.315685
  N      -2.179212      1.420129      3.309099
  H      -1.841167      6.111490      5.989310
  H      -2.365794      4.901557      7.175610
  H      -0.486788      4.568879      4.759767
  H      -0.170538      4.087371      6.455368
  H      -0.265758      0.549753      3.062765
  H      -0.392684      2.271819      2.597294
  H      -0.333038      1.020422      5.372183
  H       0.570077      2.440896      4.795052
  H      -3.406825      0.625212      7.103728
  H      -2.435188      0.215578      5.676405
  H      -2.596982      2.905577      7.128768
  H      -1.205750      1.791774      7.187434
  C     -10.174950     -0.230709      6.732978
  C      -9.361860      0.992145      7.101609
  O      -9.778984      2.133895      6.893194
  N      -8.161450      0.710838      7.711807
  C      -7.217203      1.612875      8.217773
  C      -6.005901      1.086562      8.702674
  C      -5.035369      1.923758      9.242848
  C      -5.276879      3.290754      9.316571
  F      -4.289179      4.088466      9.798065
  C      -6.467368      3.851941      8.840650
  C      -6.713029      5.330165      8.891198
  O      -6.407330      6.008336      9.857856
  C      -7.346570      5.957678      7.638000
  C      -6.604165      5.493225      6.413560
  C      -7.255481      4.837347      5.355335
  C      -6.499986      4.213992      4.368370
  N      -5.162469      4.257392      4.379111
  C      -4.519762      4.928537      5.382313
  C      -5.209628      5.581212      6.406238
  C      -7.426616      2.997392      8.277149
  C      -0.662323     -3.194751      7.171720
  C      -1.226364     -3.021068      5.779791
  O      -1.678019     -1.943355      5.383452
  N      -1.204115     -4.154172      5.001315
  C      -1.629421     -4.245212      3.656740
  C      -0.884939     -5.029477      2.762702
  C      -1.267769     -5.138566      1.428188
  C      -2.383831     -4.435171      0.994613
  F      -2.754103     -4.537384     -0.308242
  C      -3.162563     -3.668577      1.865615
  C      -4.397259     -2.942202      1.423085
  O      -5.439327     -3.040339      2.048972
  C      -4.254776     -1.950454      0.257550
  C      -4.164342     -0.594639      0.917290
  C      -5.311084      0.219701      1.005682
  C      -5.275129      1.357330      1.798898
  N      -4.175881      1.686259      2.485356
  C      -3.041966      0.917205      2.404424
  C      -2.994468     -0.221617      1.580364
  C      -2.781606     -3.592262      3.211043
  C      -8.347977     -6.730036     13.115460
  C      -7.736374     -7.036913     11.765315
  O      -7.348201     -8.163084     11.464825
  N      -7.661427     -5.952201     10.911548
  C      -7.164142     -5.896727      9.601254
  C      -6.665211     -7.022003      8.913359
  C      -6.194104     -6.879965      7.612263
  C      -6.210422     -5.637573      6.992680
  F      -5.738074     -5.570923      5.720626
  C      -6.697871     -4.491391      7.642543
  C      -6.753985     -3.111756      7.072471
  O      -7.241354     -2.201212      7.745481
  C      -6.199093     -2.855010      5.679776
  C      -6.218883     -1.407521      5.285782
  C      -7.341624     -0.830758      4.682733
  C      -7.289588      0.526512      4.371698
  N      -6.229736      1.308658      4.590729
  C      -5.129535      0.762719      5.157375
  C      -5.108169     -0.604428      5.526185
  C      -7.172592     -4.659180      8.954727
  H     -10.549681     -0.111703      5.708554
  H      -9.613373     -1.169038      6.816860
  H     -11.047787     -0.278967      7.400673
  H      -7.882201     -0.274470      7.729090
  H      -5.828669      0.010665      8.647153
  H      -4.088339      1.527943      9.610639
  H      -7.292892      7.047218      7.768633
  H      -8.408614      5.674802      7.572504
  H      -8.341468      4.753459      5.336572
  H      -6.967496      3.646168      3.567031
  H      -4.663737      6.048315      7.226881
  H      -8.359508      3.396705      7.889999
  H       0.040160     -2.376458      7.374839
  H      -1.485523     -3.112629      7.896223
  H      -0.156323     -4.156254      7.326010
  H      -0.692493     -4.952760      5.366764
  H       0.006127     -5.553364      3.113698
  H      -0.708755     -5.755200      0.724517
  H      -3.362493     -2.169482     -0.340578
  H      -5.150330     -2.019555     -0.373012
  H      -6.229312     -0.055927      0.489869
  H      -6.138551      2.011646      1.910433
  H      -2.096899     -0.839513      1.547956
  H      -3.382252     -2.998145      3.896431
  H      -7.613910     -6.976134     13.894907
  H      -8.664818     -5.686335     13.237587
  H      -9.214477     -7.388701     13.262752
  H      -8.011318     -5.071134     11.277240
  H      -6.656513     -7.990233      9.406680
  H      -5.811076     -7.740322      7.062877
  H      -6.774265     -3.468507      4.966811
  H      -5.175634     -3.258886      5.640413
  H      -8.233613     -1.419145      4.465368
  H      -8.156583      1.016525      3.914928
  H      -4.215101     -1.053903      5.958376
  H      -7.554642     -3.769457      9.459657
  N      -2.654978      3.929351      2.531680
  N      -2.346447      3.845296      1.277765
  H      -2.525391      2.975468      0.764447
  H      -2.256298      4.703217      0.732574
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.551141892227
  N      -3.188453      4.700596      5.221791
  Mo     -3.278083      3.074485      3.988917
  N      -4.025434      1.622914      5.325007
  C      -2.963640      1.065209      6.163911
  C      -2.026490      2.183931      6.550636
  N      -1.458312      2.838551      5.322005
  C      -0.935809      4.200092      5.660901
  C      -2.108390      5.077453      6.094692
  C      -0.379094      1.948238      4.735053
  C      -0.731983      1.534561      3.307456
  N      -2.161969      1.440904      3.301374
  H      -1.840918      6.141219      5.972770
  H      -2.359389      4.931748      7.161537
  H      -0.479811      4.601372      4.746534
  H      -0.163605      4.122633      6.442969
  H      -0.244206      0.577458      3.055259
  H      -0.377171      2.298038      2.588608
  H      -0.315409      1.055749      5.369473
  H       0.583561      2.473202      4.785366
  H      -3.392986      0.655781      7.093832
  H      -2.425698      0.239245      5.669056
  H      -2.590651      2.935321      7.113782
  H      -1.195621      1.826940      7.179622
  C     -10.132116     -0.262219      6.711158
  C      -9.329273      0.966646      7.082980
  O      -9.752185      2.104867      6.866815
  N      -8.128619      0.693724      7.696991
  C      -7.191578      1.600869      8.206464
  C      -5.980779      1.081529      8.699562
  C      -5.019042      1.923465      9.247898
  C      -5.268233      3.289520      9.321964
  F      -4.290594      4.091275      9.815238
  C      -6.457708      3.844602      8.835098
  C      -6.715277      5.320137      8.886520
  O      -6.418290      6.000906      9.854005
  C      -7.347991      5.946364      7.630983
  C      -6.604083      5.487914      6.405856
  C      -7.251383      4.827134      5.347972
  C      -6.492584      4.211511      4.358779
  N      -5.155232      4.267462      4.367070
  C      -4.516593      4.941803      5.370986
  C      -5.210441      5.587037      6.396901
  C      -7.407197      2.984436      8.263839
  C      -1.105404     -3.340938      7.348259
  C      -1.557415     -3.122264      5.922328
  O      -1.972856     -2.030582      5.525323
  N      -1.492388     -4.235270      5.117290
  C      -1.825205     -4.284190      3.744567
  C      -1.048998     -5.074920      2.884305
  C      -1.354604     -5.155884      1.527742
  C      -2.427136     -4.421088      1.039649
  F      -2.726986     -4.504706     -0.282498
  C      -3.233889     -3.642759      1.874592
  C      -4.432493     -2.890106      1.380115
  O      -5.499397     -2.961421      1.966154
  C      -4.225644     -1.905842      0.217938
  C      -4.134198     -0.552609      0.879641
  C      -5.279605      0.263583      0.963700
  C      -5.246538      1.395125      1.765780
  N      -4.152043      1.714195      2.463204
  C      -3.018828      0.944288      2.385999
  C      -2.969235     -0.189468      1.556525
  C      -2.926638     -3.588728      3.239465
  C      -8.188036     -6.748330     13.094836
  C      -7.569477     -7.043363     11.745326
  O      -7.140964     -8.156738     11.452157
  N      -7.533189     -5.962254     10.884228
  C      -7.039191     -5.898562      9.573193
  C      -6.517187     -7.014207      8.886640
  C      -6.051047     -6.864711      7.584638
  C      -6.095574     -5.624382      6.962519
  F      -5.623639     -5.550199      5.690215
  C      -6.607451     -4.487576      7.610301
  C      -6.691629     -3.110141      7.038054
  O      -7.183071     -2.204996      7.715016
  C      -6.146916     -2.846972      5.642074
  C      -6.181222     -1.398968      5.251412
  C      -7.306989     -0.830021      4.646557
  C      -7.266249      0.530085      4.345206
  N      -6.214333      1.320859      4.572594
  C      -5.109978      0.780471      5.136600
  C      -5.078176     -0.588545      5.498627
  C      -7.075616     -4.662914      8.923919
  H     -10.497213     -0.148799      5.682729
  H      -9.565210     -1.196649      6.803631
  H     -11.010285     -0.313490      7.371430
  H      -7.849318     -0.290891      7.722566
  H      -5.796185      0.006660      8.645833
  H      -4.072733      1.533163      9.622929
  H      -7.296685      7.035750      7.763599
  H      -8.409837      5.662475      7.565055
  H      -8.336503      4.732680      5.330491
  H      -6.956595      3.638588      3.559168
  H      -4.667192      6.054406      7.219185
  H      -8.339332      3.378136      7.869462
  H      -0.411283     -2.538502      7.628354
  H      -1.982022     -3.266034      8.008113
  H      -0.625303     -4.313599      7.515242
  H      -1.024953     -5.053242      5.498651
  H      -0.196455     -5.630371      3.279664
  H      -0.772264     -5.779750      0.849864
  H      -3.315881     -2.142811     -0.345516
  H      -5.099157     -1.960381     -0.444374
  H      -6.195309     -0.008538      0.441769
  H      -6.109973      2.049143      1.879682
  H      -2.076939     -0.815695      1.532338
  H      -3.545957     -2.981344      3.895701
  H      -7.444473     -6.964008     13.874264
  H      -8.538903     -5.714808     13.210470
  H      -9.031924     -7.434315     13.248156
  H      -7.911011     -5.090837     11.245200
  H      -6.486304     -7.980916      9.381950
  H      -5.650390     -7.717882      7.036587
  H      -6.716727     -3.467560      4.931067
  H      -5.118593     -3.238738      5.605503
  H      -8.192395     -1.425092      4.421312
  H      -8.137138      1.015136      3.890632
  H      -4.180803     -1.032826      5.925980
  H      -7.475414     -3.780388      9.427734
  N      -2.629641      3.956240      2.523234
  N      -2.304810      3.875631      1.272939
  H      -2.475305      3.006726      0.755294
  H      -2.210938      4.735305      0.731283
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.551451461793
  N      -3.196117      4.714853      5.219358
  Mo     -3.282688      3.089570      3.981988
  N      -4.041098      1.642461      5.317578
  C      -2.983283      1.083841      6.161204
  C      -2.040521      2.197854      6.543843
  N      -1.467708      2.849737      5.315772
  C      -0.943095      4.209833      5.656790
  C      -2.114617      5.087942      6.091912
  C      -0.389037      1.959992      4.727028
  C      -0.739918      1.548415      3.298881
  N      -2.169291      1.449165      3.297726
  H      -1.845019      6.151433      5.971268
  H      -2.364418      4.941802      7.159084
  H      -0.485721      4.611857      4.743476
  H      -0.171654      4.130009      6.439406
  H      -0.248114      0.594079      3.043132
  H      -0.386585      2.314351      2.581932
  H      -0.322077      1.067739      5.363821
  H       0.573562      2.485246      4.777700
  H      -3.415282      0.684191      7.094001
  H      -2.458095      0.246372      5.673729
  H      -2.602657      2.952548      7.104791
  H      -1.211959      1.840144      7.175438
  C     -10.055949     -0.312285      6.677203
  C      -9.280342      0.928603      7.066988
  O      -9.712390      2.059881      6.832674
  N      -8.084345      0.672656      7.696556
  C      -7.168218      1.589245      8.223937
  C      -5.962567      1.080288      8.738917
  C      -5.015325      1.929926      9.298655
  C      -5.272456      3.294937      9.361177
  F      -4.307558      4.104411      9.865598
  C      -6.459481      3.840072      8.857018
  C      -6.730542      5.312738      8.902729
  O      -6.426216      6.000816      9.862733
  C      -7.355395      5.937089      7.640328
  C      -6.611436      5.481172      6.414294
  C      -7.257842      4.825158      5.352917
  C      -6.498900      4.215881      4.359572
  N      -5.161770      4.277062      4.365976
  C      -4.523940      4.949271      5.372496
  C      -5.218339      5.587217      6.402491
  C      -7.395230      2.971417      8.275866
  C      -1.296946     -3.540956      7.409052
  C      -1.679641     -3.253102      5.974919
  O      -2.079721     -2.144812      5.613778
  N      -1.588760     -4.328709      5.123823
  C      -1.876216     -4.321102      3.739678
  C      -1.086899     -5.099015      2.880318
  C      -1.357638     -5.143185      1.515150
  C      -2.412012     -4.389651      1.017552
  F      -2.680941     -4.446924     -0.312689
  C      -3.232584     -3.621120      1.848654
  C      -4.423697     -2.863621      1.342237
  O      -5.499887     -2.940541      1.910282
  C      -4.205381     -1.876628      0.185038
  C      -4.122379     -0.526789      0.849825
  C      -5.275817      0.277278      0.943726
  C      -5.249629      1.406503      1.749951
  N      -4.157436      1.725789      2.449812
  C      -3.020420      0.962451      2.370308
  C      -2.960977     -0.160463      1.528469
  C      -2.953846     -3.595453      3.222090
  C      -8.155682     -6.711896     13.102722
  C      -7.504484     -6.997470     11.766593
  O      -7.010833     -8.090298     11.499918
  N      -7.507850     -5.929062     10.888694
  C      -6.993286     -5.861023      9.586046
  C      -6.419106     -6.964330      8.921471
  C      -5.934127     -6.811765      7.626762
  C      -6.012326     -5.580695      6.989998
  F      -5.514038     -5.502318      5.727332
  C      -6.577350     -4.456255      7.615114
  C      -6.695058     -3.087673      7.027149
  O      -7.206711     -2.186271      7.693439
  C      -6.151930     -2.828544      5.629337
  C      -6.192668     -1.382551      5.230439
  C      -7.312348     -0.819214      4.609347
  C      -7.268708      0.539407      4.301866
  N      -6.222745      1.334514      4.541852
  C      -5.124365      0.798617      5.121124
  C      -5.093961     -0.569457      5.487448
  C      -7.061845     -4.634318      8.922428
  H     -10.400511     -0.202993      5.641263
  H      -9.476193     -1.237971      6.780521
  H     -10.946905     -0.377389      7.318703
  H      -7.793980     -0.308465      7.727750
  H      -5.768810      0.007103      8.690910
  H      -4.071899      1.547151      9.688768
  H      -7.301265      7.026468      7.773934
  H      -8.418454      5.658532      7.574235
  H      -8.342843      4.728951      5.334527
  H      -6.962056      3.644707      3.558680
  H      -4.674978      6.052195      7.226226
  H      -8.323585      3.356883      7.864606
  H      -0.614259     -2.756055      7.758629
  H      -2.204110     -3.488774      8.028890
  H      -0.830093     -4.523368      7.555466
  H      -1.147376     -5.168068      5.488664
  H      -0.252870     -5.676618      3.283574
  H      -0.764814     -5.757882      0.837939
  H      -3.288126     -2.112607     -0.366273
  H      -5.071792     -1.928868     -0.487272
  H      -6.190401     -0.000578      0.422943
  H      -6.118126      2.053055      1.870743
  H      -2.067598     -0.785585      1.503079
  H      -3.576950     -2.989654      3.876231
  H      -7.414045     -6.878577     13.895851
  H      -8.558025     -5.695009     13.196198
  H      -8.967526     -7.435755     13.255406
  H      -7.933703     -5.071802     11.229536
  H      -6.362270     -7.923949      9.428216
  H      -5.492427     -7.655678      7.096100
  H      -6.711557     -3.460805      4.920857
  H      -5.119158     -3.210047      5.607962
  H      -8.191430     -1.417413      4.369903
  H      -8.135554      1.020992      3.835950
  H      -4.197139     -1.011910      5.917635
  H      -7.500717     -3.760915      9.409491
  N      -2.620084      3.971479      2.523757
  N      -2.277599      3.897926      1.277014
  H      -2.446222      3.033777      0.750668
  H      -2.176225      4.761326      0.742673
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.551905816923
  N      -3.194198      4.729385      5.205476
  Mo     -3.282323      3.104414      3.965898
  N      -4.031314      1.654259      5.304190
  C      -2.966739      1.095696      6.140484
  C      -2.024512      2.212095      6.518546
  N      -1.460056      2.868854      5.289173
  C      -0.937838      4.229370      5.630538
  C      -2.109222      5.103267      6.073157
  C      -0.380745      1.985044      4.694409
  C      -0.737871      1.576039      3.267046
  N      -2.167477      1.467641      3.274309
  H      -1.842141      6.167461      5.952949
  H      -2.353631      4.954863      7.141318
  H      -0.485755      4.634326      4.715932
  H      -0.162549      4.150117      6.409431
  H      -0.241243      0.625668      3.006056
  H      -0.392308      2.345486      2.550190
  H      -0.307163      1.091638      5.327984
  H       0.579944      2.514381      4.741755
  H      -3.392025      0.692389      7.074837
  H      -2.442214      0.257304      5.648525
  H      -2.585674      2.964068      7.084111
  H      -1.191358      1.855891      7.144852
  C     -10.037564     -0.317833      6.691655
  C      -9.257829      0.922720      7.074590
  O      -9.701047      2.054483      6.865269
  N      -8.051719      0.666866      7.683475
  C      -7.136689      1.582944      8.212263
  C      -5.923609      1.075675      8.711393
  C      -4.976095      1.925435      9.269976
  C      -5.239102      3.288398      9.344876
  F      -4.272683      4.099602      9.844298
  C      -6.433521      3.831293      8.856957
  C      -6.709309      5.302427      8.911235
  O      -6.398397      5.986985      9.871793
  C      -7.343460      5.929702      7.655118
  C      -6.605110      5.479655      6.423209
  C      -7.255070      4.828017      5.361535
  C      -6.499607      4.223807      4.362061
  N      -5.162661      4.287082      4.362221
  C      -4.521610      4.957385      5.368270
  C      -5.212209      5.589566      6.404380
  C      -7.371459      2.963079      8.278734
  C      -1.668110     -3.671952      7.527595
  C      -1.957922     -3.331581      6.082944
  O      -2.340164     -2.209895      5.739396
  N      -1.790863     -4.372325      5.198893
  C      -1.990224     -4.326524      3.799996
  C      -1.145967     -5.080167      2.971065
  C      -1.337021     -5.096129      1.591319
  C      -2.368055     -4.340603      1.048660
  F      -2.560088     -4.374003     -0.295738
  C      -3.239240     -3.594362      1.847555
  C      -4.413653     -2.839809      1.303076
  O      -5.507764     -2.926028      1.834909
  C      -4.171852     -1.857801      0.146485
  C      -4.106821     -0.508687      0.815098
  C      -5.262908      0.292456      0.900434
  C      -5.244215      1.422988      1.706313
  N      -4.156216      1.746191      2.413691
  C      -3.018379      0.982544      2.344174
  C      -2.950786     -0.137659      1.500199
  C      -3.039292     -3.596736      3.234345
  C      -8.108468     -6.748478     13.084126
  C      -7.427174     -7.016224     11.759341
  O      -6.901760     -8.095998     11.500355
  N      -7.448525     -5.949658     10.879412
  C      -6.917233     -5.869030      9.584284
  C      -6.306123     -6.957764      8.928830
  C      -5.806778     -6.793404      7.641012
  C      -5.907455     -5.565051      7.002100
  F      -5.394249     -5.475840      5.745919
  C      -6.508936     -4.454740      7.618632
  C      -6.651931     -3.088618      7.029386
  O      -7.191788     -2.199915      7.690189
  C      -6.117565     -2.822984      5.629638
  C      -6.171845     -1.377895      5.228120
  C      -7.293689     -0.820547      4.605341
  C      -7.253326      0.536178      4.290633
  N      -6.210691      1.335816      4.528474
  C      -5.111976      0.806418      5.111733
  C      -5.075856     -0.559640      5.481881
  C      -7.007100     -4.644612      8.918971
  H     -10.409197     -0.198801      5.666217
  H      -9.451721     -1.242148      6.769764
  H     -10.911887     -0.393778      7.354655
  H      -7.751516     -0.312078      7.696731
  H      -5.724534      0.004347      8.650964
  H      -4.027004      1.543592      9.647679
  H      -7.290018      7.018744      7.792982
  H      -8.406299      5.649601      7.595380
  H      -8.340173      4.731764      5.346752
  H      -6.965610      3.657909      3.559432
  H      -4.665649      6.054975      7.225775
  H      -8.305328      3.347499      7.878221
  H      -1.019320     -2.894876      7.951698
  H      -2.615315     -3.650734      8.086561
  H      -1.201060     -4.655095      7.668330
  H      -1.365852     -5.219729      5.564007
  H      -0.332645     -5.661810      3.409498
  H      -0.700357     -5.691387      0.936874
  H      -3.241044     -2.089467     -0.383779
  H      -5.021853     -1.915640     -0.546072
  H      -6.172344      0.013871      0.370996
  H      -6.114298      2.068866      1.818295
  H      -2.053527     -0.757065      1.474167
  H      -3.703967     -3.009153      3.862399
  H      -7.377898     -6.901246     13.890135
  H      -8.535121     -5.741086     13.172452
  H      -8.906947     -7.490430     13.220665
  H      -7.903395     -5.104348     11.212581
  H      -6.232546     -7.915566      9.436966
  H      -5.336876     -7.626252      7.117131
  H      -6.669772     -3.463586      4.922954
  H      -5.080166     -3.190876      5.608265
  H      -8.169297     -1.422335      4.364250
  H      -8.120369      1.012534      3.819600
  H      -4.175135     -0.999465      5.907192
  H      -7.474239     -3.782154      9.399356
  N      -2.628439      3.987491      2.505404
  N      -2.287528      3.920404      1.257479
  H      -2.455598      3.058252      0.727611
  H      -2.192540      4.786527      0.726162
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.551781716043
  N      -3.197758      4.709402      5.221333
  Mo     -3.294349      3.086442      3.980479
  N      -4.042107      1.631113      5.313938
  C      -2.974779      1.060424      6.138790
  C      -2.030472      2.174116      6.524859
  N      -1.469537      2.844866      5.303220
  C      -0.946874      4.201869      5.654639
  C      -2.116393      5.077149      6.096506
  C      -0.387142      1.968220      4.706612
  C      -0.746551      1.570668      3.276615
  N      -2.176953      1.457505      3.280532
  H      -1.844053      6.140468      5.981365
  H      -2.369583      4.925297      7.162125
  H      -0.490737      4.610065      4.743528
  H      -0.174010      4.117423      6.435473
  H      -0.247375      0.623487      3.011053
  H      -0.404208      2.344804      2.563613
  H      -0.317098      1.065860      5.323753
  H       0.571190      2.501525      4.759049
  H      -3.397840      0.642079      7.067762
  H      -2.436599      0.232526      5.633159
  H      -2.588026      2.919700      7.102145
  H      -1.195041      1.808804      7.142693
  C     -10.187046     -0.201606      6.763123
  C      -9.358037      1.016178      7.113159
  O      -9.789335      2.160977      6.958494
  N      -8.139351      0.729854      7.680041
  C      -7.198413      1.628616      8.194315
  C      -5.977596      1.104682      8.659267
  C      -5.008785      1.942892      9.200702
  C      -5.259463      3.306094      9.290915
  F      -4.271373      4.108205      9.766288
  C      -6.459440      3.862708      8.837591
  C      -6.713487      5.337889      8.899524
  O      -6.384042      6.012925      9.861079
  C      -7.347339      5.969407      7.649216
  C      -6.607759      5.502314      6.423076
  C      -7.259606      4.858431      5.358817
  C      -6.505296      4.243253      4.364448
  N      -5.168110      4.286675      4.371816
  C      -4.524977      4.949273      5.380975
  C      -5.212646      5.590492      6.413585
  C      -7.420975      3.009605      8.275833
  C      -1.463193     -3.791940      7.450423
  C      -1.792202     -3.412098      6.023814
  O      -2.198419     -2.284054      5.723510
  N      -1.597515     -4.414931      5.102254
  C      -1.828358     -4.354421      3.709703
  C      -0.959391     -5.051275      2.854727
  C      -1.162077     -5.040774      1.476709
  C      -2.226044     -4.311323      0.961117
  F      -2.421143     -4.309773     -0.383419
  C      -3.120853     -3.624225      1.785358
  C      -4.320652     -2.891411      1.270725
  O      -5.405337     -3.024173      1.814390
  C      -4.124559     -1.881982      0.128025
  C      -4.090248     -0.537619      0.818027
  C      -5.251315      0.258204      0.892769
  C      -5.247711      1.391505      1.695414
  N      -4.165559      1.732160      2.409293
  C      -3.026542      0.968674      2.353378
  C      -2.941798     -0.152273      1.509374
  C      -2.916686     -3.665816      3.170366
  C      -8.124378     -6.750976     13.139850
  C      -7.462267     -7.020171     11.805534
  O      -6.961107     -8.107843     11.531894
  N      -7.480824     -5.948881     10.931797
  C      -6.965011     -5.867150      9.630273
  C      -6.365014     -6.955927      8.965366
  C      -5.881881     -6.789734      7.671469
  C      -5.987567     -5.559612      7.036241
  F      -5.499597     -5.472637      5.770600
  C      -6.576853     -4.449019      7.663902
  C      -6.726770     -3.079469      7.082317
  O      -7.263975     -2.197125      7.753817
  C      -6.206631     -2.805580      5.680720
  C      -6.243701     -1.358729      5.283060
  C      -7.362660     -0.778184      4.676879
  C      -7.296115      0.573784      4.348858
  N      -6.230700      1.349381      4.561654
  C      -5.137945      0.801181      5.137235
  C      -5.126187     -0.560931      5.515844
  C      -7.060235     -4.641014      8.969074
  H     -10.614050     -0.061750      5.761960
  H      -9.622746     -1.141092      6.798314
  H     -11.026279     -0.263491      7.471906
  H      -7.843543     -0.252105      7.661857
  H      -5.792672      0.031751      8.585041
  H      -4.054466      1.548540      9.553043
  H      -7.283842      7.058471      7.783188
  H      -8.411369      5.695310      7.589498
  H      -8.346248      4.782446      5.336371
  H      -6.974172      3.691009      3.553951
  H      -4.664657      6.057929      7.232656
  H      -8.360785      3.407437      7.901611
  H      -0.830734     -3.008727      7.888305
  H      -2.399364     -3.820269      8.027412
  H      -0.961931     -4.763090      7.548115
  H      -1.129929     -5.252725      5.436136
  H      -0.114539     -5.602787      3.271985
  H      -0.503259     -5.587167      0.801822
  H      -3.193610     -2.075318     -0.418242
  H      -4.977467     -1.954188     -0.558732
  H      -6.151969     -0.021058      0.348381
  H      -6.121554      2.034074      1.788619
  H      -2.030153     -0.748697      1.474598
  H      -3.609322     -3.134907      3.816675
  H      -7.388383     -6.925761     13.936342
  H      -8.532300     -5.737234     13.241875
  H      -8.934927     -7.479424     13.279674
  H      -7.920767     -5.099917     11.275590
  H      -6.288354     -7.915281      9.470281
  H      -5.421933     -7.622618      7.139032
  H      -6.775992     -3.433667      4.975950
  H      -5.175673     -3.184175      5.632226
  H      -8.255263     -1.361097      4.452620
  H      -8.155284      1.065288      3.878773
  H      -4.232429     -1.020669      5.935734
  H      -7.519372     -3.778663      9.457441
  N      -2.653961      3.964761      2.511958
  N      -2.328916      3.897317      1.260093
  H      -2.503637      3.034527      0.733387
  H      -2.241309      4.762670      0.725700
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.552716939002
  N      -3.191652      4.708930      5.237456
  Mo     -3.271104      3.089676      3.990040
  N      -4.037532      1.632963      5.311506
  C      -2.982291      1.062845      6.152257
  C      -2.039224      2.173767      6.548772
  N      -1.462782      2.844932      5.333281
  C      -0.944893      4.201709      5.693835
  C      -2.120331      5.074044      6.125716
  C      -0.372868      1.971340      4.743251
  C      -0.718984      1.574863      3.309007
  N      -2.148571      1.456814      3.305987
  H      -1.848351      6.138216      6.017358
  H      -2.383704      4.918206      7.188263
  H      -0.479288      4.613113      4.788898
  H      -0.180562      4.115593      6.482800
  H      -0.214078      0.630738      3.042079
  H      -0.375813      2.353460      2.601162
  H      -0.303447      1.070884      5.364207
  H       0.584054      2.505808      4.804374
  H      -3.417692      0.650195      7.077808
  H      -2.448050      0.229146      5.657609
  H      -2.603302      2.920454      7.118457
  H      -1.212124      1.808229      7.177620
  C     -10.154799     -0.248696      6.687846
  C      -9.350895      0.977136      7.066286
  O      -9.775994      2.117470      6.866290
  N      -8.147793      0.701232      7.672302
  C      -7.219031      1.606384      8.199108
  C      -6.010730      1.086821      8.699829
  C      -5.052342      1.929667      9.252768
  C      -5.302349      3.294634      9.322744
  F      -4.324559      4.098917      9.813350
  C      -6.491552      3.847949      8.836120
  C      -6.749801      5.323133      8.885266
  O      -6.440958      6.004881      9.848682
  C      -7.368781      5.949903      7.623499
  C      -6.615498      5.487293      6.404922
  C      -7.254475      4.842121      5.333286
  C      -6.488587      4.233219      4.344446
  N      -5.151457      4.283362      4.364964
  C      -4.520680      4.944831      5.382671
  C      -5.221050      5.580832      6.409660
  C      -7.439387      2.989133      8.259886
  C      -1.698357     -3.917493      7.418833
  C      -1.953421     -3.503788      5.986946
  O      -2.347600     -2.371038      5.692611
  N      -1.735556     -4.489378      5.053570
  C      -1.924065     -4.391903      3.657398
  C      -1.046818     -5.084236      2.807907
  C      -1.217248     -5.040664      1.426394
  C      -2.258348     -4.284920      0.902100
  F      -2.426014     -4.260629     -0.445748
  C      -3.161112     -3.599855      1.720644
  C      -4.344764     -2.844884      1.198772
  O      -5.434230     -2.957080      1.737153
  C      -4.118161     -1.812239      0.083863
  C      -4.070434     -0.485780      0.804387
  C      -5.230149      0.308729      0.907288
  C      -5.221070      1.418250      1.741471
  N      -4.134860      1.737603      2.455293
  C      -2.994284      0.981641      2.367830
  C      -2.917848     -0.123487      1.502569
  C      -2.985274     -3.669342      3.108350
  C      -8.037816     -6.667539     13.194496
  C      -7.360467     -6.943133     11.869318
  O      -6.808034     -8.013316     11.627225
  N      -7.412309     -5.892870     10.971468
  C      -6.886924     -5.819856      9.673368
  C      -6.248756     -6.902392      9.034086
  C      -5.758673     -6.745797      7.741647
  C      -5.895525     -5.531655      7.082333
  F      -5.394849     -5.452628      5.820621
  C      -6.523661     -4.427704      7.683348
  C      -6.704333     -3.073367      7.075563
  O      -7.255486     -2.188167      7.731463
  C      -6.175852     -2.811673      5.674832
  C      -6.220815     -1.369045      5.263467
  C      -7.336811     -0.801136      4.640253
  C      -7.273910      0.549620      4.302205
  N      -6.215929      1.334465      4.522806
  C      -5.126790      0.796652      5.116408
  C      -5.111659     -0.563290      5.504268
  C      -7.012134     -4.609556      8.988276
  H     -10.535323     -0.120553      5.666532
  H      -9.585364     -1.183320      6.757944
  H     -11.024491     -0.310896      7.358505
  H      -7.856448     -0.281549      7.679116
  H      -5.824930      0.012666      8.643856
  H      -4.106763      1.539276      9.631338
  H      -7.310282      7.039192      7.756800
  H      -8.431773      5.673858      7.551180
  H      -8.340285      4.759243      5.300631
  H      -6.947486      3.678220      3.529768
  H      -4.683048      6.044760      7.237327
  H      -8.369300      3.383240      7.859998
  H      -1.081820     -3.150552      7.904959
  H      -2.662524     -3.949127      7.947653
  H      -1.212030     -4.895962      7.519749
  H      -1.293574     -5.342075      5.385163
  H      -0.222295     -5.660748      3.231908
  H      -0.553682     -5.585910      0.755306
  H      -3.184963     -2.007536     -0.456640
  H      -4.965833     -1.854732     -0.611842
  H      -6.135394      0.042512      0.364228
  H      -6.093531      2.059440      1.859785
  H      -2.010524     -0.726113      1.453696
  H      -3.682159     -3.137313      3.750177
  H      -7.299360     -6.795005     13.997697
  H      -8.483286     -5.667414     13.270636
  H      -8.821287     -7.422072     13.348363
  H      -7.886340     -5.053553     11.292804
  H      -6.147863     -7.849336      9.557605
  H      -5.269007     -7.574325      7.229220
  H      -6.733739     -3.454067      4.973424
  H      -5.140388     -3.180520      5.643827
  H      -8.225644     -1.391034      4.415119
  H      -8.132325      1.032812      3.822474
  H      -4.220636     -1.013531      5.939007
  H      -7.500079     -3.752023      9.456593
  N      -2.602904      3.974207      2.537804
  N      -2.252068      3.913165      1.292930
  H      -2.418038      3.053795      0.757837
  H      -2.155117      4.781757      0.765761
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.552980826899
  N      -3.186993      4.722674      5.238552
  Mo     -3.258634      3.109247      3.981054
  N      -4.035535      1.650244      5.293227
  C      -2.985266      1.072665      6.134650
  C      -2.040007      2.178306      6.540453
  N      -1.457538      2.857779      5.331753
  C      -0.942306      4.212692      5.704776
  C      -2.120880      5.081235      6.135824
  C      -0.364162      1.989123      4.741112
  C      -0.702040      1.599918      3.303802
  N      -2.130963      1.476328      3.295097
  H      -1.848895      6.146417      6.037137
  H      -2.389686      4.917574      7.195810
  H      -0.471824      4.630580      4.805322
  H      -0.182333      4.121429      6.497365
  H      -0.192154      0.659377      3.032678
  H      -0.358226      2.383703      2.602205
  H      -0.296300      1.085898      5.360228
  H       0.592290      2.523070      4.809507
  H      -3.424139      0.657959      7.057266
  H      -2.458359      0.237673      5.638278
  H      -2.605594      2.922031      7.112656
  H      -1.216121      1.807767      7.170656
  C     -10.124461     -0.301579      6.687819
  C      -9.337589      0.934674      7.068053
  O      -9.768807      2.069038      6.847423
  N      -8.134954      0.672169      7.681780
  C      -7.210104      1.584194      8.203884
  C      -6.002375      1.069587      8.709760
  C      -5.045820      1.916344      9.259273
  C      -5.297887      3.281704      9.323671
  F      -4.323880      4.088815      9.815860
  C      -6.487313      3.831166      8.831927
  C      -6.752388      5.305244      8.880898
  O      -6.449568      5.988458      9.845096
  C      -7.373005      5.933044      7.619264
  C      -6.616008      5.481880      6.399487
  C      -7.250074      4.839496      5.322987
  C      -6.479720      4.240930      4.331703
  N      -5.142652      4.296674      4.356287
  C      -4.516381      4.954537      5.379762
  C      -5.222142      5.581549      6.408333
  C      -7.431378      2.967474      8.256241
  C      -2.123144     -4.074845      7.515392
  C      -2.244967     -3.608586      6.082617
  O      -2.589481     -2.459138      5.795382
  N      -1.977219     -4.568818      5.137071
  C      -2.075906     -4.429222      3.735351
  C      -1.167032     -5.123548      2.921864
  C      -1.258592     -5.049620      1.534596
  C      -2.255996     -4.266744      0.967324
  F      -2.350610     -4.224488     -0.387029
  C      -3.190423     -3.577802      1.747363
  C      -4.341319     -2.804581      1.178709
  O      -5.452376     -2.900642      1.674602
  C      -4.065948     -1.791394      0.056940
  C      -4.020662     -0.459156      0.763300
  C      -5.179941      0.337316      0.848125
  C      -5.178764      1.449817      1.677023
  N      -4.104440      1.763100      2.409020
  C      -2.965009      1.004842      2.342051
  C      -2.877593     -0.099118      1.477234
  C      -3.087368     -3.669922      3.142259
  C      -7.860698     -6.655240     13.182563
  C      -7.180716     -6.914942     11.855723
  O      -6.592060     -7.966379     11.616969
  N      -7.276990     -5.874076     10.950414
  C      -6.762756     -5.792082      9.648568
  C      -6.097321     -6.858577      9.010203
  C      -5.621484     -6.694346      7.713441
  C      -5.800075     -5.488795      7.048519
  F      -5.310267     -5.403053      5.782272
  C      -6.455720     -4.400182      7.648495
  C      -6.677179     -3.052939      7.037129
  O      -7.238587     -2.177024      7.696601
  C      -6.173196     -2.785654      5.629376
  C      -6.228203     -1.341850      5.226051
  C      -7.343310     -0.770344      4.604857
  C      -7.278047      0.583572      4.276092
  N      -6.218706      1.366130      4.502300
  C      -5.131423      0.821992      5.094999
  C      -5.119801     -0.539642      5.474701
  C      -6.928373     -4.589550      8.958227
  H     -10.499284     -0.180783      5.663545
  H      -9.543914     -1.229145      6.764922
  H     -10.997327     -0.372188      7.353285
  H      -7.843282     -0.309618      7.702111
  H      -5.814483     -0.004693      8.661014
  H      -4.101053      1.529298      9.641588
  H      -7.320161      7.021920      7.757192
  H      -8.434818      5.652677      7.544816
  H      -8.335229      4.749946      5.288165
  H      -6.934344      3.686364      3.514155
  H      -4.688380      6.040485      7.241465
  H      -8.361369      3.357364      7.853525
  H      -1.536803     -3.338830      8.080040
  H      -3.130778     -4.101527      7.956620
  H      -1.668257     -5.067511      7.623655
  H      -1.583474     -5.443317      5.472941
  H      -0.380864     -5.727970      3.378556
  H      -0.570624     -5.597665      0.890993
  H      -3.120523     -2.005408     -0.453517
  H      -4.894784     -1.831163     -0.661428
  H      -6.079721      0.068611      0.297499
  H      -6.051858      2.091836      1.785297
  H      -1.973756     -0.708481      1.446051
  H      -3.806990     -3.132651      3.755052
  H      -7.115456     -6.756747     13.983092
  H      -8.336428     -5.669049     13.256859
  H      -8.620011     -7.432884     13.342315
  H      -7.778113     -5.049661     11.269165
  H      -5.964312     -7.799225      9.537749
  H      -5.111548     -7.510961      7.201592
  H      -6.736050     -3.431235      4.934250
  H      -5.134283     -3.143956      5.587247
  H      -8.232796     -1.357848      4.375100
  H      -8.135325      1.070736      3.798548
  H      -4.230291     -0.995683      5.903340
  H      -7.436935     -3.743916      9.426121
  N      -2.579343      4.001369      2.539680
  N      -2.215044      3.953079      1.297936
  H      -2.377008      3.099668      0.752201
  H      -2.116661      4.827350      0.780644
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.553451518179
  N      -3.196249      4.730706      5.238038
  Mo     -3.265112      3.109660      3.990134
  N      -4.032202      1.655023      5.312411
  C      -2.977949      1.084748      6.152864
  C      -2.033717      2.195351      6.549550
  N      -1.458921      2.873819      5.336563
  C      -0.949527      4.232788      5.702550
  C      -2.130729      5.097853      6.132607
  C      -0.361380      2.010747      4.745224
  C      -0.707295      1.607145      3.312903
  N      -2.136099      1.473611      3.313482
  H      -1.863154      6.163688      6.029123
  H      -2.397821      4.937185      7.193519
  H      -0.483480      4.648846      4.799943
  H      -0.186805      4.148847      6.493357
  H      -0.192254      0.668312      3.045731
  H      -0.374137      2.387884      2.602849
  H      -0.278984      1.113611      5.370221
  H       0.589910      2.555296      4.802008
  H      -3.412342      0.673333      7.079223
  H      -2.447788      0.249393      5.657833
  H      -2.598580      2.939125      7.122417
  H      -1.205721      1.829206      7.176802
  C     -10.143724     -0.268938      6.679411
  C      -9.348689      0.962534      7.057805
  O      -9.777196      2.099714      6.846670
  N      -8.146509      0.693733      7.669153
  C      -7.221380      1.602991      8.195379
  C      -6.014388      1.086625      8.701885
  C      -5.059841      1.931794      9.257665
  C      -5.312808      3.296542      9.325467
  F      -4.339626      4.103038      9.822059
  C      -6.500450      3.847231      8.831901
  C      -6.762687      5.321928      8.879290
  O      -6.463088      6.004460      9.845020
  C      -7.384081      5.945789      7.617205
  C      -6.626582      5.489587      6.399039
  C      -7.260184      4.841399      5.325996
  C      -6.489147      4.237810      4.338059
  N      -5.152196      4.295066      4.361206
  C      -4.526938      4.959105      5.380611
  C      -5.232754      5.590427      6.406606
  C      -7.443701      2.985816      8.251875
  C      -2.005329     -4.164297      7.450843
  C      -2.157168     -3.683960      6.025382
  O      -2.518839     -2.534835      5.755413
  N      -1.889356     -4.628790      5.064756
  C      -2.012478     -4.474677      3.667146
  C      -1.095421     -5.132811      2.832526
  C      -1.200958     -5.033373      1.448067
  C      -2.216882     -4.256954      0.905188
  F      -2.318862     -4.183490     -0.447403
  C      -3.159656     -3.604420      1.705998
  C      -4.321790     -2.831790      1.160888
  O      -5.429232     -2.947172      1.661384
  C      -4.061310     -1.793888      0.058804
  C      -4.024613     -0.471093      0.785180
  C      -5.188869      0.317595      0.877991
  C      -5.192030      1.428960      1.708679
  N      -4.116236      1.749040      2.436796
  C      -2.973127      0.996214      2.365503
  C      -2.881989     -0.106573      1.498360
  C      -3.047917     -3.730043      3.097739
  C      -7.911922     -6.642691     13.212937
  C      -7.232362     -6.906979     11.886760
  O      -6.660394     -7.966803     11.644448
  N      -7.315907     -5.863461     10.983284
  C      -6.802038     -5.786515      9.681035
  C      -6.149334     -6.860236      9.041734
  C      -5.673998     -6.701067      7.744162
  C      -5.839515     -5.493333      7.079821
  F      -5.354228     -5.414869      5.811565
  C      -6.479638     -4.396644      7.681863
  C      -6.684327     -3.045047      7.073467
  O      -7.252882     -2.170684      7.729189
  C      -6.178757     -2.779677      5.666203
  C      -6.229797     -1.336251      5.258708
  C      -7.340362     -0.764933      4.629502
  C      -7.270285      0.586083      4.292718
  N      -6.210260      1.366910      4.518151
  C      -5.127596      0.825284      5.120551
  C      -5.120509     -0.533816      5.509860
  C      -6.954171     -4.581665      8.991535
  H     -10.528847     -0.142169      5.659752
  H      -9.566137     -1.198932      6.746607
  H     -11.010527     -0.339542      7.353125
  H      -7.854374     -0.288613      7.683937
  H      -5.827025      0.012636      8.649662
  H      -4.115694      1.543519      9.641433
  H      -7.332924      7.035384      7.751100
  H      -8.445277      5.662999      7.543142
  H      -8.345353      4.750901      5.292412
  H      -6.943483      3.679979      3.522726
  H      -4.698828      6.056061      7.235959
  H      -8.372736      3.377449      7.847863
  H      -1.419663     -3.426560      8.014154
  H      -3.005159     -4.209863      7.907902
  H      -1.535478     -5.151876      7.540512
  H      -1.476755     -5.500851      5.383888
  H      -0.290910     -5.726574      3.270909
  H      -0.506274     -5.552276      0.787624
  H      -3.116179     -1.990445     -0.459527
  H      -4.891881     -1.827681     -0.657783
  H      -6.088195      0.046458      0.327599
  H      -6.068184      2.066698      1.818216
  H      -1.972574     -0.706981      1.459622
  H      -3.779836     -3.228328      3.725958
  H      -7.171570     -6.764645     14.015089
  H      -8.368705     -5.647951     13.292336
  H      -8.687085     -7.406269     13.365316
  H      -7.806569     -5.033314     11.303544
  H      -6.026770     -7.802644      9.568777
  H      -5.175181     -7.523596      7.230790
  H      -6.744005     -3.424388      4.972112
  H      -5.140999     -3.139792      5.621602
  H      -8.230227     -1.350882      4.399207
  H      -8.124031      1.072406      3.807979
  H      -4.235300     -0.990307      5.948773
  H      -7.451783     -3.730211      9.460738
  N      -2.595567      3.993633      2.540065
  N      -2.235715      3.943520      1.296994
  H      -2.398383      3.088321      0.754059
  H      -2.144720      4.816800      0.776430
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.553704629963
  N      -3.193236      4.719240      5.251827
  Mo     -3.262856      3.101279      3.999638
  N      -4.034764      1.644177      5.315949
  C      -2.983362      1.067544      6.154540
  C      -2.037074      2.174598      6.558282
  N      -1.459555      2.859535      5.350443
  C      -0.950554      4.216129      5.724703
  C      -2.132028      5.080292      6.153978
  C      -0.359407      2.000335      4.758418
  C      -0.704925      1.601148      3.324530
  N      -2.134076      1.464871      3.324688
  H      -1.862054      6.146150      6.057266
  H      -2.405305      4.914518      7.212539
  H      -0.480878      4.635611      4.825583
  H      -0.190555      4.128063      6.517695
  H      -0.187945      0.664395      3.054206
  H      -0.373932      2.385057      2.617038
  H      -0.275891      1.101194      5.379289
  H       0.590490      2.547138      4.817433
  H      -3.418863      0.650479      7.078018
  H      -2.450094      0.235854      5.652677
  H      -2.600843      2.915785      7.135592
  H      -1.210313      1.802643      7.183599
  C     -10.178102     -0.233540      6.667361
  C      -9.371484      0.991415      7.042404
  O      -9.794871      2.132328      6.841654
  N      -8.171033      0.713600      7.652356
  C      -7.242917      1.617446      8.182245
  C      -6.037462      1.095682      8.687304
  C      -5.080739      1.936496      9.245993
  C      -5.330162      3.301505      9.317102
  F      -4.354103      4.104609      9.814865
  C      -6.516045      3.856865      8.825461
  C      -6.772446      5.332685      8.874895
  O      -6.468871      6.012325      9.841428
  C      -7.386332      5.959113      7.611193
  C      -6.624955      5.497366      6.397011
  C      -7.256983      4.855715      5.319266
  C      -6.484473      4.247741      4.334861
  N      -5.147430      4.294811      4.365677
  C      -4.523645      4.953313      5.389346
  C      -5.230385      5.588084      6.412491
  C      -7.462219      3.000401      8.243145
  C      -2.145840     -4.298240      7.429775
  C      -2.268714     -3.779073      6.015206
  O      -2.673436     -2.637916      5.767208
  N      -1.920819     -4.679915      5.037008
  C      -2.004033     -4.491670      3.640856
  C      -1.038317     -5.094032      2.818208
  C      -1.106304     -4.961167      1.433793
  C      -2.130432     -4.202858      0.879526
  F      -2.191558     -4.096209     -0.473455
  C      -3.116425     -3.601749      1.668453
  C      -4.285307     -2.843441      1.120562
  O      -5.393465     -2.978833      1.615112
  C      -4.036197     -1.783763      0.037035
  C      -4.015412     -0.471149      0.783711
  C      -5.183017      0.312079      0.881067
  C      -5.191163      1.418824      1.718893
  N      -4.115362      1.741771      2.448056
  C      -2.970555      0.991750      2.373751
  C      -2.875334     -0.106046      1.501032
  C      -3.044538     -3.767363      3.058089
  C      -7.802526     -6.601698     13.261878
  C      -7.148231     -6.872860     11.924479
  O      -6.574700     -7.931154     11.679123
  N      -7.255569     -5.836761     11.014999
  C      -6.766519     -5.766278      9.702854
  C      -6.122014     -6.841723      9.058171
  C      -5.673302     -6.689284      7.750319
  C      -5.856824     -5.486702      7.081337
  F      -5.399713     -5.416238      5.802297
  C      -6.488054     -4.388155      7.688940
  C      -6.708251     -3.040326      7.076864
  O      -7.266472     -2.164314      7.739488
  C      -6.213818     -2.776007      5.666299
  C      -6.254993     -1.331497      5.259734
  C      -7.358510     -0.750766      4.627094
  C      -7.275134      0.598272      4.287219
  N      -6.208756      1.369250      4.512950
  C      -5.133332      0.820341      5.120963
  C      -5.138691     -0.537663      5.513110
  C      -6.936234     -4.566386      9.008720
  H     -10.567997     -0.102985      5.650006
  H      -9.607851     -1.168174      6.730819
  H     -11.042269     -0.297922      7.345262
  H      -7.880496     -0.269704      7.661153
  H      -5.853653      0.021422      8.630954
  H      -4.137715      1.543759      9.628629
  H      -7.331168      7.048696      7.744161
  H      -8.448111      5.680125      7.532367
  H      -8.342706      4.774628      5.279037
  H      -6.938096      3.696936      3.514523
  H      -4.697625      6.051034      7.244095
  H      -8.390209      3.396282      7.840170
  H      -1.623946     -3.550028      8.039961
  H      -3.158910     -4.413648      7.843490
  H      -1.626733     -5.262004      7.506257
  H      -1.487021     -5.545311      5.345999
  H      -0.227941     -5.672689      3.265886
  H      -0.375190     -5.439075      0.781714
  H      -3.088047     -1.957225     -0.483928
  H      -4.864432     -1.817714     -0.682127
  H      -6.080174      0.042509      0.326201
  H      -6.069261      2.053763      1.828945
  H      -1.961818     -0.699622      1.456333
  H      -3.815275     -3.311033      3.673332
  H      -7.046146     -6.715975     14.050099
  H      -8.261152     -5.607945     13.343330
  H      -8.572077     -7.366613     13.434942
  H      -7.744313     -5.006826     11.338834
  H      -5.985157     -7.780036      9.588996
  H      -5.181900     -7.513323      7.232232
  H      -6.792350     -3.414745      4.977755
  H      -5.179371     -3.142691      5.607550
  H      -8.253191     -1.328197      4.395488
  H      -8.122523      1.091129      3.797779
  H      -4.260545     -1.003010      5.958409
  H      -7.427220     -3.713469      9.482278
  N      -2.590555      3.984907      2.551469
  N      -2.229264      3.939419      1.308590
  H      -2.396045      3.087622      0.761582
  H      -2.136552      4.814837      0.791709
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.553984194090
  N      -3.189817      4.713040      5.253186
  Mo     -3.263572      3.096824      3.999293
  N      -4.042024      1.640276      5.310114
  C      -2.995504      1.058021      6.147052
  C      -2.046270      2.159080      6.559820
  N      -1.464027      2.847350      5.356800
  C      -0.953277      4.201044      5.739697
  C      -2.134830      5.065786      6.166337
  C      -0.363402      1.987345      4.765787
  C      -0.706082      1.589225      3.332047
  N      -2.135045      1.456928      3.328126
  H      -1.861468      6.131543      6.078833
  H      -2.416947      4.893412      7.221489
  H      -0.478622      4.623167      4.844409
  H      -0.196869      4.107460      6.535441
  H      -0.191479      0.650606      3.063726
  H      -0.371855      2.372059      2.624976
  H      -0.282809      1.086449      5.385776
  H       0.586819      2.533105      4.825865
  H      -3.432654      0.635122      7.067077
  H      -2.458760      0.235753      5.636264
  H      -2.607704      2.899047      7.141100
  H      -1.222108      1.779032      7.183643
  C     -10.187393     -0.226695      6.702685
  C      -9.382061      1.003514      7.063352
  O      -9.804178      2.141608      6.844846
  N      -8.182776      0.733140      7.679139
  C      -7.251008      1.642745      8.193098
  C      -6.042616      1.124753      8.694204
  C      -5.080569      1.969968      9.236219
  C      -5.328693      3.335942      9.295944
  F      -4.347905      4.142826      9.778618
  C      -6.518198      3.887986      8.808979
  C      -6.774544      5.364899      8.852590
  O      -6.463626      6.048867      9.813568
  C      -7.386442      5.987195      7.586169
  C      -6.621480      5.520696      6.375800
  C      -7.252855      4.884540      5.294132
  C      -6.479462      4.270582      4.314351
  N      -5.142295      4.304568      4.354901
  C      -4.519087      4.958903      5.381484
  C      -5.226479      5.600902      6.399390
  C      -7.469153      3.026478      8.241871
  C      -2.170606     -4.356540      7.477859
  C      -2.329665     -3.839900      6.066425
  O      -2.809239     -2.727950      5.823229
  N      -1.912584     -4.705869      5.083690
  C      -1.982437     -4.502683      3.688317
  C      -0.977157     -5.051123      2.875156
  C      -1.025078     -4.899978      1.492104
  C      -2.065720     -4.171106      0.929333
  F      -2.100394     -4.045885     -0.423053
  C      -3.088536     -3.618345      1.707665
  C      -4.265738     -2.876234      1.153973
  O      -5.375046     -3.029683      1.640946
  C      -4.030398     -1.815148      0.067496
  C      -4.011452     -0.495743      0.801284
  C      -5.176389      0.292923      0.884842
  C      -5.182453      1.411474      1.706799
  N      -4.108461      1.738628      2.436476
  C      -2.968160      0.981850      2.376257
  C      -2.872764     -0.124728      1.516022
  C      -3.038737     -3.809387      3.096439
  C      -7.635732     -6.603653     13.260140
  C      -7.065993     -6.888260     11.887465
  O      -6.546561     -7.965056     11.604827
  N      -7.178585     -5.839373     10.993410
  C      -6.756918     -5.774776      9.657728
  C      -6.189489     -6.867642      8.971063
  C      -5.808308     -6.719924      7.641403
  C      -5.981718     -5.504824      6.992540
  F      -5.597024     -5.440278      5.689670
  C      -6.533640     -4.388530      7.642451
  C      -6.733834     -3.027768      7.052307
  O      -7.249975     -2.144983      7.740260
  C      -6.273539     -2.760674      5.632508
  C      -6.297314     -1.311188      5.242590
  C      -7.396567     -0.711847      4.621127
  C      -7.299181      0.639019      4.292241
  N      -6.221286      1.393783      4.516141
  C      -5.148979      0.827851      5.114969
  C      -5.169236     -0.533016      5.497680
  C      -6.916953     -4.562410      8.983011
  H     -10.575894     -0.109941      5.683168
  H      -9.616568     -1.160087      6.779642
  H     -11.052631     -0.283289      7.379865
  H      -7.893151     -0.249796      7.700785
  H      -5.860624      0.049669      8.646456
  H      -4.135349      1.579548      9.614883
  H      -7.333088      7.077332      7.714099
  H      -8.447515      5.706275      7.504319
  H      -8.338943      4.812454      5.248242
  H      -6.932504      3.724141      3.490673
  H      -4.695169      6.060289      7.233817
  H      -8.400392      3.418992      7.843436
  H      -1.714153     -3.573730      8.096613
  H      -3.172013     -4.560192      7.885611
  H      -1.574591     -5.275358      7.547354
  H      -1.438777     -5.551269      5.389475
  H      -0.153405     -5.604940      3.329691
  H      -0.264985     -5.340341      0.846772
  H      -3.085435     -1.982463     -0.460530
  H      -4.863593     -1.858348     -0.645436
  H      -6.073019      0.019702      0.330897
  H      -6.057189      2.052890      1.803919
  H      -1.961333     -0.722334      1.483932
  H      -3.840252     -3.393750      3.701246
  H      -6.845578     -6.763865     14.006095
  H      -8.041500     -5.590474     13.375821
  H      -8.431009     -7.333352     13.465644
  H      -7.614876     -4.993685     11.349822
  H      -6.059345     -7.815232      9.486737
  H      -5.378509     -7.556924      7.090370
  H      -6.890209     -3.376979      4.956737
  H      -5.248885     -3.146847      5.532192
  H      -8.300810     -1.276230      4.392510
  H      -8.143363      1.146588      3.812163
  H      -4.299242     -1.014837      5.941428
  H      -7.348109     -3.696000      9.489063
  N      -2.590745      3.977769      2.551093
  N      -2.233069      3.939659      1.307034
  H      -2.406923      3.092666      0.755031
  H      -2.141836      4.818325      0.795336
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.554183293553
  N      -3.196718      4.728518      5.270885
  Mo     -3.258537      3.112100      4.016050
  N      -4.049755      1.659005      5.322219
  C      -3.011212      1.075478      6.166887
  C      -2.062187      2.173751      6.586464
  N      -1.470599      2.863422      5.388371
  C      -0.964145      4.217713      5.777041
  C      -2.150500      5.080679      6.194476
  C      -0.364423      2.006343      4.803314
  C      -0.697503      1.601333      3.369712
  N      -2.125589      1.466723      3.357777
  H      -1.877980      6.147059      6.111878
  H      -2.441359      4.905831      7.246852
  H      -0.482852      4.641502      4.886060
  H      -0.213970      4.123997      6.578618
  H      -0.179849      0.662528      3.107504
  H      -0.359645      2.382028      2.661904
  H      -0.280474      1.109018      5.429561
  H       0.583035      2.556642      4.864781
  H      -3.455507      0.655577      7.084593
  H      -2.476087      0.252076      5.660110
  H      -2.626479      2.913835      7.164710
  H      -1.243028      1.792027      7.215899
  C     -10.164024     -0.248155      6.649552
  C      -9.375031      0.988409      7.024612
  O      -9.801794      2.122856      6.796142
  N      -8.180334      0.726590      7.653359
  C      -7.259528      1.641475      8.177323
  C      -6.054148      1.129540      8.691270
  C      -5.102294      1.979010      9.244421
  C      -5.357281      3.344047      9.302056
  F      -4.385766      4.154644      9.795955
  C      -6.543999      3.890894      8.801630
  C      -6.807448      5.366680      8.842596
  O      -6.512115      6.051855      9.807532
  C      -7.413260      5.988150      7.572141
  C      -6.638270      5.529533      6.365363
  C      -7.259939      4.893887      5.277557
  C      -6.477762      4.282437      4.303462
  N      -5.140946      4.318505      4.355552
  C      -4.527180      4.973596      5.386999
  C      -5.243961      5.614464      6.399083
  C      -7.484340      3.024348      8.224355
  C      -2.218653     -4.493938      7.467141
  C      -2.368009     -3.954188      6.063555
  O      -2.805355     -2.824237      5.836909
  N      -1.993420     -4.820537      5.066093
  C      -2.059897     -4.589367      3.674603
  C      -1.068716     -5.153738      2.856081
  C      -1.102340     -4.973392      1.477542
  C      -2.117561     -4.205068      0.923096
  F      -2.139546     -4.060214     -0.427540
  C      -3.132775     -3.638952      1.703087
  C      -4.284721     -2.859671      1.142269
  O      -5.407781     -2.999522      1.600740
  C      -4.006876     -1.793310      0.070701
  C      -3.978005     -0.476414      0.806693
  C      -5.139790      0.318327      0.878174
  C      -5.151431      1.434329      1.701956
  N      -4.086256      1.752435      2.444877
  C      -2.948242      0.992484      2.396497
  C      -2.846616     -0.114073      1.536375
  C      -3.095373     -3.853666      3.091241
  C      -7.536260     -6.562440     13.274821
  C      -6.966656     -6.842770     11.901148
  O      -6.425058     -7.909608     11.622393
  N      -7.109321     -5.803434     11.000238
  C      -6.699946     -5.739984      9.660670
  C      -6.121626     -6.827988      8.975220
  C      -5.753146     -6.681847      7.641788
  C      -5.949454     -5.472721      6.988200
  F      -5.571082     -5.406889      5.683514
  C      -6.514236     -4.361917      7.636114
  C      -6.733639     -3.007220      7.039956
  O      -7.258772     -2.126904      7.724284
  C      -6.277384     -2.742854      5.618686
  C      -6.300887     -1.293443      5.228928
  C      -7.392651     -0.699054      4.590398
  C      -7.296514      0.653879      4.266734
  N      -6.224352      1.412502      4.507351
  C      -5.157131      0.848195      5.118043
  C      -5.179821     -0.512030      5.501476
  C      -6.883829     -4.533904      8.980712
  H     -10.538326     -0.132777      5.624607
  H      -9.585522     -1.176357      6.733123
  H     -11.038137     -0.314068      7.314187
  H      -7.887444     -0.254975      7.680539
  H      -5.866023      0.055238      8.645350
  H      -4.159335      1.593631      9.633146
  H      -7.367310      7.078245      7.702784
  H      -8.472362      5.702020      7.482169
  H      -8.345365      4.817979      5.223667
  H      -6.923137      3.733208      3.477283
  H      -4.720290      6.071676      7.239500
  H      -8.412633      3.412087      7.814948
  H      -1.732119     -3.735223      8.092615
  H      -3.223843     -4.668785      7.879257
  H      -1.653992     -5.433400      7.521024
  H      -1.549458     -5.687493      5.355493
  H      -0.263812     -5.739683      3.304157
  H      -0.351950     -5.424005      0.828010
  H      -3.056516     -1.978884     -0.440911
  H      -4.829025     -1.813050     -0.656111
  H      -6.031853      0.048708      0.315309
  H      -6.025188      2.077869      1.793739
  H      -1.939478     -0.719002      1.517608
  H      -3.888688     -3.426493      3.699982
  H      -6.740019     -6.702793     14.018224
  H      -7.961727     -5.556982     13.386897
  H      -8.315986     -7.306782     13.487155
  H      -7.560524     -4.964564     11.353981
  H      -5.972174     -7.770393      9.495115
  H      -5.314102     -7.514875      7.092018
  H      -6.896991     -3.359062      4.945528
  H      -5.252469     -3.129214      5.518436
  H      -8.290691     -1.268003      4.347004
  H      -8.136931      1.159585      3.778200
  H      -4.316599     -0.990988      5.958658
  H      -7.323469     -3.671133      9.485661
  N      -2.572433      3.993146      2.574920
  N      -2.202403      3.961389      1.334152
  H      -2.370010      3.116745      0.776607
  H      -2.109315      4.842804      0.827566
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.554392323695
  N      -3.200000      4.735062      5.271904
  Mo     -3.257209      3.117004      4.018952
  N      -4.043419      1.664635      5.327934
  C      -3.001849      1.080672      6.169336
  C      -2.054318      2.181582      6.588762
  N      -1.466787      2.876421      5.390818
  C      -0.966750      4.233039      5.780073
  C      -2.156793      5.090447      6.197382
  C      -0.355656      2.027392      4.803483
  C      -0.692248      1.616121      3.371633
  N      -2.120095      1.472916      3.365951
  H      -1.888746      6.158099      6.116647
  H      -2.448193      4.912862      7.249188
  H      -0.487585      4.659323      4.889110
  H      -0.215924      4.142650      6.581418
  H      -0.169791      0.679946      3.109399
  H      -0.362220      2.397192      2.660461
  H      -0.260404      1.133763      5.432232
  H       0.587228      2.586188      4.859452
  H      -3.442337      0.657266      7.087122
  H      -2.464279      0.259864      5.658073
  H      -2.619502      2.918976      7.169519
  H      -1.232780      1.801204      7.215825
  C     -10.163486     -0.244069      6.653636
  C      -9.375045      0.993926      7.025092
  O      -9.805271      2.127537      6.799098
  N      -8.177721      0.734819      7.649877
  C      -7.258284      1.652269      8.171683
  C      -6.050209      1.143781      8.682975
  C      -5.100703      1.995811      9.236402
  C      -5.360292      3.359877      9.295947
  F      -4.390609      4.173538      9.788895
  C      -6.549172      3.903239      8.797090
  C      -6.814742      5.378649      8.835501
  O      -6.525394      6.065319      9.801168
  C      -7.421673      5.995472      7.563620
  C      -6.644046      5.536516      6.358429
  C      -7.263316      4.898134      5.270876
  C      -6.479020      4.284188      4.300058
  N      -5.142356      4.320952      4.354392
  C      -4.530898      4.979176      5.384960
  C      -5.249810      5.622503      6.394154
  C      -7.487625      3.034311      8.220505
  C      -2.311639     -4.576527      7.472072
  C      -2.449719     -4.022992      6.072511
  O      -2.921629     -2.904840      5.851460
  N      -2.033061     -4.867041      5.071286
  C      -2.072444     -4.617750      3.682114
  C      -1.056723     -5.158908      2.877545
  C      -1.063153     -4.959899      1.500898
  C      -2.075466     -4.195519      0.934795
  F      -2.070603     -4.035565     -0.414446
  C      -3.112164     -3.650613      1.701486
  C      -4.263918     -2.875561      1.136737
  O      -5.388001     -3.020977      1.591009
  C      -3.988672     -1.798632      0.075999
  C      -3.970457     -0.486520      0.821212
  C      -5.136734      0.301420      0.893909
  C      -5.153813      1.417261      1.718335
  N      -4.088220      1.743372      2.458388
  C      -2.944933      0.990469      2.408837
  C      -2.840470     -0.118223      1.551428
  C      -3.102146     -3.886094      3.085992
  C      -7.453461     -6.558623     13.279616
  C      -6.911501     -6.840226     11.894927
  O      -6.386183     -7.911658     11.602884
  N      -7.064976     -5.798892     10.998204
  C      -6.684209     -5.737925      9.650141
  C      -6.137401     -6.832638      8.949796
  C      -5.796878     -6.688822      7.608698
  C      -5.988477     -5.474883      6.962473
  F      -5.639135     -5.412173      5.649773
  C      -6.521610     -4.357162      7.625484
  C      -6.731473     -2.996839      7.038608
  O      -7.255287     -2.119479      7.727742
  C      -6.289865     -2.730588      5.613171
  C      -6.305586     -1.279287      5.229105
  C      -7.392681     -0.679329      4.587751
  C      -7.290417      0.673525      4.266525
  N      -6.216366      1.426934      4.512379
  C      -5.153657      0.857637      5.126034
  C      -5.182230     -0.502662      5.507685
  C      -6.865327     -4.527592      8.977024
  H     -10.539376     -0.131453      5.628942
  H      -9.584102     -1.171575      6.738360
  H     -11.036520     -0.309416      7.319747
  H      -7.880793     -0.245890      7.674786
  H      -5.858589      0.070220      8.635419
  H      -4.155893      1.612909      9.623534
  H      -7.380463      7.086122      7.691755
  H      -8.479430      5.704519      7.472883
  H      -8.348630      4.821381      5.215290
  H      -6.922705      3.732618      3.474414
  H      -4.727794      6.081601      7.234595
  H      -8.417517      3.419609      7.812102
  H      -1.868133     -3.808535      8.117738
  H      -3.317971     -4.795204      7.859717
  H      -1.712797     -5.494632      7.526738
  H      -1.574484     -5.726977      5.358602
  H      -0.254724     -5.741716      3.334960
  H      -0.294238     -5.393288      0.861344
  H      -3.036144     -1.972416     -0.435692
  H      -4.809254     -1.819387     -0.652526
  H      -6.027527      0.027206      0.331171
  H      -6.031370      2.055657      1.811331
  H      -1.929128     -0.716744      1.529824
  H      -3.914725     -3.477527      3.680899
  H      -6.645021     -6.708004     14.007905
  H      -7.867866     -5.549735     13.401949
  H      -8.235878     -7.296539     13.504343
  H      -7.500374     -4.956189     11.362420
  H      -5.990444     -7.778465      9.464254
  H      -5.383244     -7.527064      7.047250
  H      -6.924179     -3.337777      4.945495
  H      -5.270073     -3.125560      5.499038
  H      -8.291586     -1.244363      4.339775
  H      -8.127230      1.183503      3.776349
  H      -4.322629     -0.986289      5.967367
  H      -7.281082     -3.659778      9.493540
  N      -2.575559      3.997233      2.575630
  N      -2.206785      3.967366      1.334396
  H      -2.372980      3.122508      0.776638
  H      -2.118299      4.849469      0.828088
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.554533762469
  N      -3.201244      4.728088      5.289808
  Mo     -3.249027      3.111011      4.035397
  N      -4.041726      1.657794      5.339134
  C      -3.003958      1.070498      6.183846
  C      -2.060348      2.172427      6.611632
  N      -1.466370      2.871846      5.419133
  C      -0.972190      4.228724      5.814711
  C      -2.166811      5.082605      6.225036
  C      -0.348579      2.028466      4.836967
  C      -0.678772      1.613963      3.403811
  N      -2.106840      1.468338      3.390652
  H      -1.900253      6.151025      6.150104
  H      -2.466643      4.900951      7.273838
  H      -0.487924      4.657842      4.927901
  H      -0.226705      4.138295      6.620982
  H      -0.153318      0.678633      3.144846
  H      -0.346503      2.394911      2.693519
  H      -0.249011      1.137562      5.467554
  H       0.590625      2.593424      4.894885
  H      -3.448391      0.641789      7.097196
  H      -2.459851      0.253282      5.671008
  H      -2.629986      2.907796      7.190551
  H      -1.241920      1.791882      7.242582
  C     -10.186828     -0.233333      6.646981
  C      -9.395911      1.005135      7.011831
  O      -9.825080      2.138527      6.783206
  N      -8.201381      0.748217      7.642484
  C      -7.285135      1.668673      8.164056
  C      -6.078041      1.164524      8.682470
  C      -5.132933      2.020932      9.236902
  C      -5.395980      3.384450      9.290127
  F      -4.430854      4.202599      9.784909
  C      -6.583679      3.923083      8.783917
  C      -6.851854      5.397876      8.815552
  O      -6.566488      6.088892      9.779348
  C      -7.443831      6.009164      7.534558
  C      -6.654079      5.541741      6.340217
  C      -7.263833      4.904138      5.246899
  C      -6.471366      4.285768      4.285489
  N      -5.135276      4.318296      4.353513
  C      -4.532529      4.975463      5.389582
  C      -5.259886      5.621883      6.391081
  C      -7.517735      3.050247      8.206370
  C      -2.360994     -4.680139      7.449147
  C      -2.516836     -4.112606      6.056855
  O      -3.021637     -3.004740      5.851510
  N      -2.067782     -4.929363      5.045323
  C      -2.084625     -4.654784      3.660530
  C      -1.048457     -5.173172      2.866301
  C      -1.029068     -4.948760      1.493397
  C      -2.036047     -4.181051      0.921438
  F      -2.004701     -3.994708     -0.424266
  C      -3.090146     -3.657224      1.678381
  C      -4.236838     -2.877930      1.111774
  O      -5.363783     -3.027148      1.557676
  C      -3.954941     -1.787146      0.067399
  C      -3.944473     -0.482765      0.827358
  C      -5.110885      0.305510      0.896220
  C      -5.132331      1.418024      1.725778
  N      -4.070019      1.742357      2.472632
  C      -2.926861      0.988266      2.427630
  C      -2.819018     -0.118510      1.567651
  C      -3.107105     -3.920865      3.056936
  C      -7.275723     -6.507684     13.318362
  C      -6.804672     -6.807677     11.911594
  O      -6.316252     -7.891529     11.601776
  N      -6.976405     -5.767399     11.017146
  C      -6.659665     -5.721809      9.651924
  C      -6.180764     -6.834405      8.930576
  C      -5.902941     -6.705089      7.573572
  C      -6.087737     -5.487168      6.932481
  F      -5.802708     -5.439116      5.604195
  C      -6.555416     -4.352386      7.615967
  C      -6.757136     -2.988841      7.034019
  O      -7.237342     -2.100257      7.740274
  C      -6.329826     -2.724544      5.603745
  C      -6.323815     -1.271613      5.225151
  C      -7.403781     -0.660370      4.582240
  C      -7.290080      0.692186      4.265327
  N      -6.210823      1.435119      4.517203
  C      -5.154018      0.855503      5.130607
  C      -5.193324     -0.505804      5.507706
  C      -6.838508     -4.508875      8.982953
  H     -10.555747     -0.128663      5.618911
  H      -9.611692     -1.162256      6.743347
  H     -11.064202     -0.289454      7.308218
  H      -7.903067     -0.232320      7.671778
  H      -5.883830      0.091278      8.639422
  H      -4.188988      1.641575      9.630042
  H      -7.402168      7.100459      7.657469
  H      -8.500958      5.719332      7.434017
  H      -8.348847      4.833175      5.178569
  H      -6.908241      3.736327      3.454906
  H      -4.745165      6.080413      7.236309
  H      -8.446671      3.432130      7.791977
  H      -1.943949     -3.905392      8.104360
  H      -3.358476     -4.938879      7.834457
  H      -1.729921     -5.577131      7.492382
  H      -1.586682     -5.779618      5.324437
  H      -0.250728     -5.757721      3.329075
  H      -0.243854     -5.363478      0.861310
  H      -2.998864     -1.952593     -0.440724
  H      -4.770915     -1.801800     -0.666416
  H      -5.997315      0.035679      0.324477
  H      -6.009595      2.057384      1.814756
  H      -1.907028     -0.715999      1.547386
  H      -3.935010     -3.530191      3.641142
  H      -6.439498     -6.676246     14.010128
  H      -7.657722     -5.487864     13.454929
  H      -8.066493     -7.223908     13.580994
  H      -7.373264     -4.912598     11.396888
  H      -6.036876     -7.782700      9.441390
  H      -5.543379     -7.557181      6.996007
  H      -6.987639     -3.313915      4.943195
  H      -5.320907     -3.141122      5.473501
  H      -8.306037     -1.217663      4.329862
  H      -8.121325      1.210968      3.774917
  H      -4.338479     -0.997381      5.969208
  H      -7.204751     -3.628177      9.515023
  N      -2.560513      3.991388      2.595803
  N      -2.185747      3.965647      1.356216
  H      -2.348787      3.122318      0.795360
  H      -2.096295      4.849412      0.852889
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.554627263960
  N      -3.204697      4.732462      5.300350
  Mo     -3.248134      3.115930      4.044952
  N      -4.046550      1.663755      5.346058
  C      -3.011896      1.074793      6.192590
  C      -2.069293      2.175310      6.625170
  N      -1.470817      2.876268      5.435916
  C      -0.979180      4.232728      5.836360
  C      -2.176141      5.084917      6.242674
  C      -0.349881      2.035715      4.855764
  C      -0.676579      1.617172      3.422968
  N      -2.104281      1.471760      3.405535
  H      -1.909867      6.153761      6.172840
  H      -2.481807      4.899648      7.289203
  H      -0.491522      4.663821      4.952384
  H      -0.237065      4.141135      6.645596
  H      -0.150589      0.681086      3.167793
  H      -0.341630      2.396087      2.711776
  H      -0.245564      1.146850      5.489363
  H       0.586705      2.605041      4.912102
  H      -3.458967      0.643146      7.103244
  H      -2.465606      0.260963      5.678836
  H      -2.640410      2.910498      7.202859
  H      -1.253156      1.793554      7.258373
  C     -10.173398     -0.237641      6.641407
  C      -9.391445      1.007369      7.003266
  O      -9.827388      2.136849      6.768057
  N      -8.196207      0.760762      7.636904
  C      -7.286566      1.688451      8.157345
  C      -6.078308      1.192045      8.680560
  C      -5.139907      2.054656      9.236600
  C      -5.410553      3.416814      9.286348
  F      -4.451730      4.241159      9.783170
  C      -6.598892      3.948157      8.773833
  C      -6.872647      5.422110      8.798731
  O      -6.599790      6.116704      9.763600
  C      -7.459670      6.027214      7.512547
  C      -6.662316      5.558680      6.323776
  C      -7.265933      4.923332      5.225632
  C      -6.468257      4.302124      4.270486
  N      -5.132669      4.329308      4.349452
  C      -4.535616      4.984875      5.389611
  C      -5.268422      5.634493      6.385114
  C      -7.526386      3.069087      8.195141
  C      -2.405171     -4.761638      7.462400
  C      -2.561110     -4.181095      6.075525
  O      -3.078399     -3.078143      5.879704
  N      -2.102034     -4.983534      5.057264
  C      -2.106278     -4.692138      3.675991
  C      -1.062422     -5.203579      2.886889
  C      -1.027042     -4.963116      1.517355
  C      -2.026170     -4.186843      0.943189
  F      -1.978667     -3.985130     -0.399891
  C      -3.087899     -3.669693      1.693900
  C      -4.227481     -2.883816      1.121034
  O      -5.359144     -3.032552      1.555161
  C      -3.934809     -1.791454      0.081043
  C      -3.928644     -0.486811      0.839598
  C      -5.096750      0.299501      0.902084
  C      -5.123150      1.414095      1.728544
  N      -4.064281      1.741854      2.478296
  C      -2.920090      0.989287      2.440190
  C      -2.807505     -0.119763      1.584124
  C      -3.120938     -3.949079      3.069841
  C      -7.138196     -6.501276     13.315961
  C      -6.720191     -6.806432     11.893508
  O      -6.255356     -7.895803     11.567079
  N      -6.906949     -5.762627     11.006364
  C      -6.637385     -5.719897      9.630787
  C      -6.208869     -6.840395      8.890300
  C      -5.976279     -6.712960      7.524507
  C      -6.155755     -5.488869      6.893517
  F      -5.915195     -5.440856      5.556879
  C      -6.575414     -4.347033      7.595698
  C      -6.767657     -2.978609      7.022835
  O      -7.238024     -2.089774      7.735552
  C      -6.354909     -2.714952      5.588204
  C      -6.335358     -1.261043      5.214761
  C      -7.410078     -0.644935      4.567649
  C      -7.291864      0.708227      4.255629
  N      -6.211953      1.446992      4.515765
  C      -5.159064      0.862881      5.131534
  C      -5.203190     -0.499803      5.504335
  C      -6.814288     -4.501510      8.971171
  H     -10.535354     -0.142196      5.609945
  H      -9.594282     -1.163004      6.748070
  H     -11.055072     -0.293493      7.296796
  H      -7.891379     -0.217553      7.670065
  H      -5.878150      0.119730      8.640359
  H      -4.195470      1.681279      9.634143
  H      -7.422720      7.119013      7.632375
  H      -8.515237      5.733282      7.406956
  H      -8.350619      4.856214      5.148821
  H      -6.900708      3.754729      3.436240
  H      -4.758683      6.090986      7.234442
  H      -8.455621      3.445065      7.776220
  H      -1.998105     -3.988603      8.125952
  H      -3.400815     -5.034525      7.842640
  H      -1.764253     -5.651882      7.499238
  H      -1.610089     -5.829548      5.330482
  H      -0.271056     -5.795310      3.351505
  H      -0.235569     -5.371767      0.889154
  H      -2.975756     -1.958629     -0.420652
  H      -4.746261     -1.803983     -0.657901
  H      -5.980459      0.026455      0.327734
  H      -6.002291      2.051278      1.814184
  H      -1.894865     -0.716488      1.569669
  H      -3.955677     -3.565255      3.649385
  H      -6.282507     -6.686188     13.979117
  H      -7.497528     -5.475268     13.466991
  H      -7.932397     -7.204057     13.603446
  H      -7.276250     -4.902008     11.400494
  H      -6.067354     -7.793120      9.393424
  H      -5.656238     -7.570837      6.932437
  H      -7.029854     -3.291307      4.933596
  H      -5.353678     -3.146731      5.445965
  H      -8.311799     -1.200001      4.308442
  H      -8.119305      1.230979      3.762906
  H      -4.351639     -0.994336      5.969444
  H      -7.143797     -3.615184      9.517660
  N      -2.554566      3.995809      2.607777
  N      -2.177006      3.974113      1.368987
  H      -2.342769      3.134079      0.804090
  H      -2.083391      4.859784      0.869827
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.554681085959
  N      -3.200052      4.727609      5.325334
  Mo     -3.234621      3.118575      4.060317
  N      -4.043913      1.662537      5.350308
  C      -3.014005      1.064654      6.196033
  C      -2.073162      2.160733      6.642659
  N      -1.467069      2.870313      5.462649
  C      -0.979404      4.224447      5.876234
  C      -2.179778      5.073545      6.278759
  C      -0.341402      2.035130      4.884132
  C      -0.659849      1.619668      3.448619
  N      -2.087239      1.477450      3.421541
  H      -1.913425      6.143023      6.219096
  H      -2.493922      4.880714      7.321429
  H      -0.485374      4.661733      4.998881
  H      -0.243364      4.127929      6.690449
  H      -0.134063      0.683122      3.194658
  H      -0.318370      2.399285      2.741338
  H      -0.234827      1.145110      5.516549
  H       0.592620      2.608129      4.945018
  H      -3.465482      0.623995      7.100193
  H      -2.465783      0.256301      5.677368
  H      -2.647534      2.892190      7.221790
  H      -1.260813      1.774494      7.277997
  C     -10.204334     -0.235339      6.596775
  C      -9.425099      1.008870      6.966739
  O      -9.858948      2.138578      6.728660
  N      -8.232847      0.761361      7.605654
  C      -7.326844      1.687496      8.134996
  C      -6.124590      1.188144      8.669188
  C      -5.190471      2.048030      9.236444
  C      -5.459224      3.410594      9.286203
  F      -4.505171      4.232352      9.796159
  C      -6.640682      3.945134      8.761182
  C      -6.910787      5.420001      8.785448
  O      -6.645922      6.112119      9.754280
  C      -7.476290      6.031051      7.491915
  C      -6.666015      5.563686      6.311407
  C      -7.258962      4.936988      5.202546
  C      -6.452653      4.315450      4.254967
  N      -5.118185      4.336307      4.350434
  C      -4.530728      4.985049      5.400135
  C      -5.272640      5.633769      6.389486
  C      -7.563931      3.068850      8.171559
  C      -2.490408     -4.845252      7.480129
  C      -2.628890     -4.245723      6.099439
  O      -3.140432     -3.139201      5.913772
  N      -2.163313     -5.036726      5.075386
  C      -2.147842     -4.729976      3.697900
  C      -1.102269     -5.249841      2.915994
  C      -1.046877     -4.997812      1.549524
  C      -2.028227     -4.202595      0.970375
  F      -1.962617     -3.991679     -0.370534
  C      -3.091719     -3.677297      1.712773
  C      -4.216333     -2.875956      1.130064
  O      -5.354993     -3.016910      1.548516
  C      -3.902691     -1.786397      0.092670
  C      -3.898628     -0.480474      0.848191
  C      -5.066206      0.307310      0.903372
  C      -5.095149      1.423483      1.727542
  N      -4.039954      1.750806      2.482247
  C      -2.897451      0.995712      2.451984
  C      -2.781375     -0.114058      1.597867
  C      -3.144857     -3.967056      3.086453
  C      -6.890035     -6.454091     13.322523
  C      -6.552526     -6.769064     11.880837
  O      -6.119351     -7.865238     11.534221
  N      -6.777786     -5.727573     11.000267
  C      -6.583967     -5.693958      9.611570
  C      -6.224536     -6.825829      8.852081
  C      -6.063499     -6.706374      7.475120
  C      -6.246244     -5.478941      6.851483
  F      -6.077158     -5.436734      5.504247
  C      -6.601055     -4.326963      7.572134
  C      -6.790950     -2.956130      7.005218
  O      -7.236033     -2.062657      7.728279
  C      -6.402109     -2.696862      5.562642
  C      -6.357735     -1.242538      5.194931
  C      -7.425456     -0.611673      4.550066
  C      -7.293157      0.741440      4.244042
  N      -6.206769      1.467690      4.511834
  C      -5.160819      0.869970      5.126351
  C      -5.217462     -0.495335      5.488883
  C      -6.768896     -4.473077      8.958756
  H     -10.547396     -0.143580      5.558437
  H      -9.630411     -1.162245      6.717555
  H     -11.097658     -0.284790      7.236493
  H      -7.928031     -0.217098      7.638943
  H      -5.925739      0.115547      8.629165
  H      -4.251068      1.672238      9.643531
  H      -7.436755      7.122372      7.615689
  H      -8.531676      5.742163      7.371852
  H      -8.342906      4.875613      5.111592
  H      -6.877540      3.773353      3.413285
  H      -4.771089      6.083918      7.247061
  H      -8.487728      3.447234      7.742900
  H      -2.087989     -4.080974      8.156776
  H      -3.490994     -5.118622      7.846946
  H      -1.852179     -5.737439      7.513780
  H      -1.667191     -5.881546      5.344782
  H      -0.325349     -5.857837      3.384054
  H      -0.253878     -5.412311      0.927120
  H      -2.938927     -1.960994     -0.396764
  H      -4.705481     -1.794812     -0.655851
  H      -5.947314      0.033825      0.325331
  H      -5.974319      2.061241      1.808952
  H      -1.869607     -0.712267      1.588797
  H      -3.981671     -3.578534      3.660210
  H      -6.000808     -6.641857     13.939109
  H      -7.233470     -5.424822     13.487709
  H      -7.672321     -7.149755     13.656310
  H      -7.113604     -4.860533     11.409980
  H      -6.078413     -7.780956      9.349417
  H      -5.798440     -7.573037      6.868833
  H      -7.103128     -3.253587      4.918879
  H      -5.414478     -3.154435      5.403699
  H      -8.332110     -1.157042      4.287434
  H      -8.114309      1.275392      3.752845
  H      -4.370153     -0.999197      5.952149
  H      -7.048448     -3.578607      9.519670
  N      -2.529486      4.005402      2.632595
  N      -2.144147      3.988488      1.396220
  H      -2.305000      3.150526      0.826864
  H      -2.043414      4.876118      0.901960
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.554744833731
  N      -3.199550      4.720601      5.346824
  Mo     -3.225764      3.109235      4.084208
  N      -4.068128      1.663008      5.363746
  C      -3.054576      1.053596      6.220420
  C      -2.112137      2.141428      6.683379
  N      -1.483255      2.849861      5.514556
  C      -0.994155      4.200579      5.938947
  C      -2.195363      5.058502      6.319851
  C      -0.353002      2.010518      4.952289
  C      -0.654655      1.588682      3.514866
  N      -2.082104      1.457003      3.466042
  H      -1.919859      6.125989      6.266615
  H      -2.530999      4.867144      7.356068
  H      -0.481527      4.635216      5.071007
  H      -0.273510      4.098078      6.766090
  H      -0.132774      0.646224      3.274906
  H      -0.295202      2.360705      2.808239
  H      -0.253042      1.123790      5.590637
  H       0.580512      2.583470      5.019435
  H      -3.522259      0.611211      7.115590
  H      -2.504489      0.244243      5.706189
  H      -2.689629      2.876185      7.255125
  H      -1.312093      1.747997      7.329923
  C     -10.208746     -0.226189      6.630104
  C      -9.436536      1.028858      6.977459
  O      -9.876954      2.151593      6.719248
  N      -8.242647      0.800091      7.620218
  C      -7.343354      1.740460      8.135638
  C      -6.140085      1.256646      8.681836
  C      -5.213822      2.130886      9.239863
  C      -5.491942      3.492168      9.269166
  F      -4.546139      4.327489      9.772517
  C      -6.673428      4.011543      8.729177
  C      -6.952732      5.485026      8.730446
  O      -6.707257      6.190684      9.694683
  C      -7.502908      6.076608      7.421620
  C      -6.675556      5.595788      6.258920
  C      -7.252994      4.967663      5.142626
  C      -6.433833      4.336223      4.212833
  N      -5.101268      4.346522      4.333416
  C      -4.528295      4.994378      5.391702
  C      -5.283655      5.653740      6.363573
  C      -7.588133      3.121022      8.147531
  C      -2.625236     -4.934344      7.511797
  C      -2.738249     -4.321468      6.134577
  O      -3.248780     -3.214911      5.950624
  N      -2.246335     -5.098742      5.112372
  C      -2.198276     -4.779149      3.739075
  C      -1.143291     -5.305678      2.973943
  C      -1.057621     -5.044848      1.611065
  C      -2.018326     -4.234698      1.017901
  F      -1.923744     -4.016124     -0.320006
  C      -3.090661     -3.702398      1.742469
  C      -4.196327     -2.888264      1.139707
  O      -5.343742     -3.019782      1.537046
  C      -3.853977     -1.800081      0.108981
  C      -3.858783     -0.494175      0.864926
  C      -5.026043      0.295254      0.904988
  C      -5.064206      1.411296      1.728377
  N      -4.019033      1.737210      2.497225
  C      -2.878501      0.979664      2.483413
  C      -2.752014     -0.130073      1.630467
  C      -3.173969     -3.999773      3.113434
  C      -6.558359     -6.463470     13.266081
  C      -6.321081     -6.774521     11.803722
  O      -5.919796     -7.872217     11.424971
  N      -6.599556     -5.728916     10.943883
  C      -6.500922     -5.692386      9.545051
  C      -6.206902     -6.825315      8.759685
  C      -6.135752     -6.702204      7.375300
  C      -6.342586     -5.469697      6.769462
  F      -6.262027     -5.421625      5.414794
  C      -6.636893     -4.317452      7.516113
  C      -6.845885     -2.942588      6.966580
  O      -7.265995     -2.054420      7.710612
  C      -6.484875     -2.670319      5.519014
  C      -6.415215     -1.212930      5.170415
  C      -7.472479     -0.562600      4.527142
  C      -7.322561      0.791375      4.232956
  N      -6.227850      1.501044      4.511618
  C      -5.192349      0.884733      5.125651
  C      -5.267164     -0.482881      5.476039
  C      -6.715829     -4.466933      8.910001
  H     -10.559455     -0.151261      5.593005
  H      -9.627880     -1.147535      6.759756
  H     -11.097565     -0.272524      7.276306
  H      -7.932510     -0.175472      7.672277
  H      -5.934610      0.184637      8.658777
  H      -4.274222      1.767547      9.657166
  H      -7.467289      7.169489      7.531757
  H      -8.556122      5.783767      7.291933
  H      -8.335483      4.914742      5.031587
  H      -6.847378      3.793372      3.365787
  H      -4.794966      6.103167      7.228857
  H      -8.511802      3.487184      7.708124
  H      -2.233963     -4.175349      8.201234
  H      -3.632431     -5.208220      7.859203
  H      -1.987982     -5.826812      7.550088
  H      -1.740669     -5.936595      5.386200
  H      -0.383420     -5.927057      3.452323
  H      -0.257016     -5.464180      1.001827
  H      -2.881334     -1.980548     -0.359497
  H      -4.640884     -1.803925     -0.656332
  H      -5.899161      0.023845      0.314105
  H      -5.943117      2.050638      1.797184
  H      -1.841365     -0.730028      1.634245
  H      -4.016129     -3.604951      3.675176
  H      -5.635205     -6.672772     13.822825
  H      -6.871318     -5.429545     13.460103
  H      -7.330584     -7.147162     13.645310
  H      -6.900477     -4.860901     11.377947
  H      -6.039160     -7.784188      9.242905
  H      -5.923372     -7.569732      6.749799
  H      -7.211164     -3.200105      4.881089
  H      -5.512198     -3.151321      5.337091
  H      -8.384031     -1.095760      4.255446
  H      -8.133941      1.339831      3.741464
  H      -4.426490     -0.999142      5.937220
  H      -6.948701     -3.572121      9.491363
  N      -2.492975      3.987488      2.665822
  N      -2.091311      3.973159      1.434887
  H      -2.249691      3.138416      0.860285
  H      -1.979145      4.862016      0.945344
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.554750353439
  N      -3.183638      4.708699      5.378921
  Mo     -3.208984      3.101542      4.111745
  N      -4.092142      1.664863      5.373411
  C      -3.100476      1.036520      6.241161
  C      -2.151201      2.109286      6.725535
  N      -1.494456      2.815706      5.570782
  C      -0.997468      4.158723      6.010804
  C      -2.195292      5.029174      6.373618
  C      -0.364094      1.966389      5.024060
  C      -0.649347      1.545349      3.582663
  N      -2.077311      1.436640      3.510087
  H      -1.905759      6.093468      6.332332
  H      -2.554158      4.835927      7.401679
  H      -0.464163      4.591450      5.154432
  H      -0.293333      4.043805      6.850416
  H      -0.139240      0.593486      3.354533
  H      -0.265226      2.308836      2.879710
  H      -0.279080      1.079457      5.664138
  H       0.572854      2.532325      5.101926
  H      -3.587950      0.592476      7.125012
  H      -2.550670      0.224818      5.729379
  H      -2.727823      2.849212      7.291617
  H      -1.366725      1.702184      7.382556
  C     -10.252925     -0.190344      6.591618
  C      -9.476920      1.063137      6.935819
  O      -9.914322      2.186542      6.675670
  N      -8.283087      0.833125      7.577964
  C      -7.383559      1.772670      8.094772
  C      -6.185829      1.285503      8.650037
  C      -5.260455      2.157351      9.212744
  C      -5.534064      3.519582      9.237319
  F      -4.589054      4.352518      9.746907
  C      -6.708863      4.042583      8.686503
  C      -6.981021      5.518265      8.683569
  O      -6.754673      6.220197      9.655072
  C      -7.508913      6.113906      7.367473
  C      -6.664620      5.634383      6.216670
  C      -7.227007      5.020901      5.084654
  C      -6.396874      4.381373      4.170240
  N      -5.067625      4.369358      4.321321
  C      -4.508293      5.006074      5.393296
  C      -5.274613      5.675336      6.349449
  C      -7.622893      3.154584      8.099814
  C      -2.814295     -4.963795      7.629093
  C      -2.905905     -4.354998      6.248244
  O      -3.438000     -3.261155      6.050285
  N      -2.374052     -5.124817      5.239595
  C      -2.291662     -4.812028      3.866708
  C      -1.226937     -5.356333      3.127198
  C      -1.108843     -5.105504      1.764993
  C      -2.046332     -4.287473      1.145526
  F      -1.919724     -4.078715     -0.191251
  C      -3.126624     -3.736698      1.843759
  C      -4.209839     -2.911910      1.214622
  O      -5.364926     -3.022873      1.595975
  C      -3.838283     -1.841333      0.174943
  C      -3.842428     -0.524263      0.911137
  C      -5.001788      0.277900      0.926457
  C      -5.037148      1.405927      1.733719
  N      -3.997738      1.731607      2.511213
  C      -2.866361      0.960337      2.521885
  C      -2.740983     -0.160462      1.683859
  C      -3.242441     -4.023209      3.214832
  C      -6.065862     -6.473534     13.130297
  C      -5.969672     -6.776408     11.650306
  O      -5.595812     -7.868365     11.229096
  N      -6.336532     -5.729377     10.826460
  C      -6.365494     -5.685551      9.424472
  C      -6.147913     -6.815479      8.610515
  C      -6.197495     -6.685088      7.225694
  C      -6.446093     -5.447447      6.646852
  F      -6.482762     -5.389325      5.291307
  C      -6.669264     -4.298820      7.422779
  C      -6.909787     -2.919562      6.898267
  O      -7.303096     -2.041451      7.668281
  C      -6.586763     -2.628219      5.444972
  C      -6.485283     -1.167372      5.122483
  C      -7.525712     -0.489766      4.479535
  C      -7.348334      0.863603      4.199325
  N      -6.242945      1.549214      4.495073
  C      -5.225914      0.908071      5.114479
  C      -5.327491     -0.461732      5.447864
  C      -6.630033     -4.455395      8.817308
  H     -10.600766     -0.118796      5.553293
  H      -9.676809     -1.113852      6.726889
  H     -11.143954     -0.229445      7.235282
  H      -7.973857     -0.142544      7.632063
  H      -5.984311      0.212676      8.630050
  H      -4.325308      1.791237      9.637794
  H      -7.473461      7.206545      7.480846
  H      -8.560516      5.823021      7.220716
  H      -8.307579      4.983232      4.950876
  H      -6.799897      3.847636      3.312267
  H      -4.798214      6.114720      7.226675
  H      -8.541687      3.523542      7.652164
  H      -2.453567     -4.195588      8.325178
  H      -3.824173     -5.254633      7.953284
  H      -2.161511     -5.843989      7.685523
  H      -1.853251     -5.947364      5.531358
  H      -0.486027     -5.985441      3.625001
  H      -0.300673     -5.539144      1.176071
  H      -2.859107     -2.037174     -0.272948
  H      -4.611156     -1.849887     -0.604576
  H      -5.870440      0.008086      0.328301
  H      -5.909125      2.056640      1.781175
  H      -1.836456     -0.769219      1.706003
  H      -4.088461     -3.611120      3.757358
  H      -5.091931     -6.679572     13.594002
  H      -6.364888     -5.442615     13.359469
  H      -6.793528     -7.164073     13.578987
  H      -6.601021     -4.865252     11.290975
  H      -5.942866     -7.777852      9.072004
  H      -6.046203     -7.550255      6.579493
  H      -7.345416     -3.123062      4.817478
  H      -5.635019     -3.135851      5.228362
  H      -8.444017     -1.004280      4.194741
  H      -8.144078      1.432058      3.704933
  H      -4.499634     -0.995803      5.912410
  H      -6.806689     -3.563030      9.421870
  N      -2.443781      3.972954      2.706112
  N      -2.026481      3.957881      1.480705
  H      -2.192246      3.129277      0.899395
  H      -1.889585      4.846905      0.997824
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.554894527381
  N      -3.176609      4.712058      5.355661
  Mo     -3.211480      3.100083      4.095234
  N      -4.083114      1.667111      5.368655
  C      -3.086172      1.043833      6.233969
  C      -2.132624      2.119531      6.705172
  N      -1.485132      2.820469      5.541063
  C      -0.984565      4.165238      5.970973
  C      -2.179869      5.036407      6.340785
  C      -0.359046      1.967638      4.989762
  C      -0.655770      1.541083      3.551601
  N      -2.084849      1.433519      3.490472
  H      -1.890661      6.100474      6.292621
  H      -2.530377      4.847011      7.372380
  H      -0.458397      4.594810      5.108615
  H      -0.273730      4.053733      6.805317
  H      -0.148472      0.587664      3.323595
  H      -0.276978      2.301571      2.842401
  H      -0.271996      1.083221      5.631841
  H       0.579539      2.532031      5.059715
  H      -3.568048      0.606983      7.124437
  H      -2.540477      0.226776      5.723948
  H      -2.704460      2.862246      7.272669
  H      -1.343094      1.715161      7.357681
  C     -10.241118     -0.202027      6.589586
  C      -9.459634      1.047104      6.936980
  O      -9.895147      2.173577      6.687460
  N      -8.265155      0.809557      7.575093
  C      -7.362209      1.744521      8.094729
  C      -6.164681      1.252276      8.645835
  C      -5.235183      2.119747      9.208471
  C      -5.504611      3.482602      9.236549
  F      -4.555342      4.311224      9.745878
  C      -6.679853      4.010644      8.691888
  C      -6.949111      5.487281      8.698874
  O      -6.713393      6.182497      9.672810
  C      -7.487930      6.091708      7.391513
  C      -6.653120      5.621006      6.229975
  C      -7.224207      5.007616      5.102266
  C      -6.400453      4.372602      4.178929
  N      -5.069776      4.365215      4.317300
  C      -4.502530      5.004381      5.383571
  C      -5.261913      5.670210      6.347566
  C      -7.598357      3.127044      8.105554
  C      -2.675692     -4.812516      7.644681
  C      -2.818430     -4.247973      6.249578
  O      -3.379934     -3.171390      6.032723
  N      -2.294139     -5.035803      5.250355
  C      -2.249649     -4.757115      3.868453
  C      -1.193143     -5.299226      3.116492
  C      -1.108984     -5.072621      1.747303
  C      -2.070859     -4.278953      1.133980
  F      -1.974176     -4.088840     -0.208022
  C      -3.143815     -3.730987      1.845749
  C      -4.243377     -2.919410      1.229597
  O      -5.390916     -3.032388      1.632107
  C      -3.892061     -1.851178      0.181471
  C      -3.883685     -0.532351      0.915660
  C      -5.038856      0.275704      0.939537
  C      -5.060851      1.407517      1.742180
  N      -4.012650      1.731227      2.509005
  C      -2.884779      0.954171      2.512189
  C      -2.772030     -0.170139      1.676033
  C      -3.227017     -3.996181      3.222725
  C      -6.260591     -6.533958     13.144925
  C      -6.117860     -6.824647     11.666523
  O      -5.729281     -7.912756     11.248528
  N      -6.453453     -5.768943     10.840030
  C      -6.429525     -5.711977      9.438576
  C      -6.173348     -6.833325      8.623670
  C      -6.169075     -6.690715      7.239302
  C      -6.401763     -5.449408      6.662241
  F      -6.387450     -5.380349      5.306413
  C      -6.660812     -4.308604      7.438769
  C      -6.890480     -2.926514      6.915862
  O      -7.304773     -2.052858      7.679623
  C      -6.555393     -2.633298      5.465402
  C      -6.468510     -1.171945      5.139157
  C      -7.511312     -0.502089      4.492347
  C      -7.339307      0.850538      4.206276
  N      -6.236148      1.541981      4.496519
  C      -5.217131      0.908226      5.120169
  C      -5.314584     -0.459057      5.463378
  C      -6.675815     -4.477228      8.832511
  H     -10.604691     -0.118585      5.557673
  H      -9.663137     -1.126835      6.706534
  H     -11.122568     -0.248875      7.246125
  H      -7.958766     -0.167517      7.622686
  H      -5.966530      0.179023      8.622080
  H      -4.299615      1.749875      9.629818
  H      -7.453386      7.183713      7.511718
  H      -8.540207      5.800072      7.251107
  H      -8.305962      4.965100      4.979942
  H      -6.809593      3.838500      3.324274
  H      -4.778443      6.112082      7.219701
  H      -8.517669      3.500198      7.662248
  H      -2.309466     -4.019054      8.308547
  H      -3.670428     -5.111640      8.004674
  H      -2.006863     -5.680395      7.707003
  H      -1.760162     -5.846552      5.551275
  H      -0.431153     -5.906130      3.610062
  H      -0.307014     -5.505085      1.149049
  H      -2.919016     -2.046667     -0.280639
  H      -4.675744     -1.862719     -0.587024
  H      -5.914779      0.008357      0.350796
  H      -5.928302      2.064176      1.792625
  H      -1.869345     -0.781835      1.690892
  H      -4.065452     -3.583960      3.776057
  H      -5.303064     -6.749066     13.637816
  H      -6.561574     -5.503324     13.372887
  H      -7.005642     -7.224330     13.564344
  H      -6.735047     -4.909244     11.302731
  H      -5.981328     -7.798543      9.084581
  H      -5.986021     -7.548904      6.592063
  H      -7.301661     -3.139920      4.832309
  H      -5.595895     -3.126831      5.254217
  H      -8.428228     -1.020704      4.211035
  H      -8.137673      1.413178      3.709479
  H      -4.486725     -0.987422      5.934539
  H      -6.879619     -3.590976      9.437469
  N      -2.459418      3.965980      2.679342
  N      -2.051463      3.946299      1.450800
  H      -2.221320      3.115225      0.874109
  H      -1.920821      4.833427      0.962633
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.554918034149
  N      -3.176085      4.705134      5.361164
  Mo     -3.205496      3.094042      4.098886
  N      -4.083529      1.662041      5.369338
  C      -3.091226      1.036742      6.238320
  C      -2.136818      2.110341      6.712593
  N      -1.485204      2.812950      5.551822
  C      -0.986625      4.157285      5.985481
  C      -2.183637      5.027645      6.351275
  C      -0.356391      1.961244      5.004503
  C      -0.647388      1.535014      3.565232
  N      -2.076354      1.426743      3.498611
  H      -1.894038      6.091756      6.305575
  H      -2.538580      4.837298      7.381111
  H      -0.456894      4.588072      5.125990
  H      -0.279332      4.045070      6.822732
  H      -0.138456      0.582396      3.337836
  H      -0.266691      2.296477      2.858173
  H      -0.271318      1.076965      5.647379
  H       0.581568      2.526039      5.078707
  H      -3.576296      0.603107      7.128386
  H      -2.548104      0.216957      5.730854
  H      -2.709869      2.852034      7.280036
  H      -1.349421      1.704346      7.366585
  C     -10.250743     -0.206561      6.588377
  C      -9.471824      1.044225      6.935592
  O      -9.906522      2.169576      6.679519
  N      -8.281878      0.808979      7.583134
  C      -7.382041      1.745304      8.105376
  C      -6.190481      1.254589      8.670397
  C      -5.263735      2.123976      9.235050
  C      -5.530613      3.487592      9.251916
  F      -4.584749      4.317907      9.764506
  C      -6.700413      4.013972      8.694289
  C      -6.970854      5.490013      8.695139
  O      -6.727679      6.190290      9.663588
  C      -7.495991      6.091576      7.380896
  C      -6.656206      5.611341      6.226571
  C      -7.223330      4.997416      5.097314
  C      -6.396727      4.362807      4.176177
  N      -5.066314      4.356835      4.317691
  C      -4.502472      4.994706      5.386738
  C      -5.265168      5.658340      6.349946
  C      -7.615291      3.128296      8.105391
  C      -2.700029     -4.861792      7.599093
  C      -2.837076     -4.286257      6.208323
  O      -3.389709     -3.203924      5.998202
  N      -2.309555     -5.065677      5.204841
  C      -2.262586     -4.775587      3.825519
  C      -1.205749     -5.314466      3.072218
  C      -1.115952     -5.074966      1.705758
  C      -2.072871     -4.272718      1.096480
  F      -1.971046     -4.074237     -0.243990
  C      -3.147150     -3.727579      1.809111
  C      -4.240608     -2.906023      1.195224
  O      -5.390066     -3.013806      1.593655
  C      -3.878216     -1.831745      0.157580
  C      -3.865647     -0.518225      0.900922
  C      -5.017962      0.293667      0.925060
  C      -5.040360      1.420477      1.734283
  N      -3.995241      1.735293      2.508224
  C      -2.870604      0.954038      2.512533
  C      -2.756704     -0.165777      1.670057
  C      -3.236167     -4.006169      3.183241
  C      -6.263225     -6.497320     13.176886
  C      -6.096461     -6.790151     11.701558
  O      -5.687520     -7.874031     11.292037
  N      -6.442396     -5.743528     10.867433
  C      -6.404812     -5.690508      9.466086
  C      -6.130386     -6.811698      8.656945
  C      -6.117236     -6.673655      7.272250
  C      -6.361152     -5.437374      6.689080
  F      -6.341503     -5.375405      5.332701
  C      -6.635794     -4.295998      7.459747
  C      -6.873394     -2.916543      6.932097
  O      -7.297125     -2.044290      7.692093
  C      -6.561675     -2.629547      5.475669
  C      -6.478487     -1.169352      5.142536
  C      -7.518593     -0.498799      4.492892
  C      -7.342093      0.853197      4.205176
  N      -6.236960      1.542182      4.494159
  C      -5.219917      0.906568      5.119386
  C      -5.322375     -0.459407      5.465309
  C      -6.658952     -4.460381      8.853873
  H     -10.612692     -0.124182      5.555840
  H      -9.671205     -1.130122      6.707412
  H     -11.133245     -0.254561      7.243417
  H      -7.978763     -0.168765      7.639203
  H      -5.994649      0.180659      8.656526
  H      -4.332965      1.755013      9.667169
  H      -7.455273      7.183843      7.496454
  H      -8.549202      5.806366      7.235167
  H      -8.304562      4.957565      4.969790
  H      -6.802998      3.830264      3.319313
  H      -4.784522      6.099907      7.223781
  H      -8.529875      3.500205      7.651763
  H      -2.338427     -4.074406      8.272407
  H      -3.696650     -5.165488      7.950835
  H      -2.031643     -5.730190      7.656674
  H      -1.787689     -5.886348      5.499637
  H      -0.447201     -5.928063      3.562717
  H      -0.313696     -5.505034      1.106189
  H      -2.903750     -2.030070     -0.300447
  H      -4.657580     -1.831931     -0.615275
  H      -5.892615      0.032327      0.331732
  H      -5.906337      2.078896      1.785742
  H      -1.857200     -0.782128      1.686879
  H      -4.077032     -3.599010      3.736528
  H      -5.307589     -6.691390     13.681979
  H      -6.587186     -5.472012     13.396696
  H      -6.999399     -7.200743     13.590151
  H      -6.743081     -4.887169     11.324265
  H      -5.932996     -7.773352      9.122644
  H      -5.921196     -7.532250      6.629411
  H      -7.317012     -3.141098      4.856856
  H      -5.603973     -3.118652      5.250446
  H      -8.437349     -1.014555      4.212596
  H      -8.139225      1.417642      3.708555
  H      -4.498922     -0.990572      5.940038
  H      -6.875495     -3.574072      9.454212
  N      -2.444738      3.959718      2.687888
  N      -2.027850      3.940337      1.462141
  H      -2.191511      3.108601      0.884668
  H      -1.895690      4.827608      0.974551
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.554993599875
  N      -3.169674      4.695878      5.373981
  Mo     -3.202333      3.088807      4.106937
  N      -4.095611      1.659832      5.370340
  C      -3.111212      1.024172      6.240888
  C      -2.152087      2.089564      6.723449
  N      -1.491168      2.792697      5.568323
  C      -0.987499      4.132797      6.009366
  C      -2.181599      5.008566      6.371457
  C      -0.364273      1.936913      5.023754
  C      -0.651250      1.513806      3.582694
  N      -2.080350      1.416870      3.508412
  H      -1.885595      6.071185      6.331792
  H      -2.543947      4.816258      7.398318
  H      -0.450799      4.563772      5.154347
  H      -0.285516      4.013864      6.850166
  H      -0.148750      0.557308      3.357447
  H      -0.260827      2.272433      2.877896
  H      -0.284844      1.051338      5.666167
  H       0.575637      2.497870      5.102045
  H      -3.602764      0.590623      7.127386
  H      -2.571624      0.202916      5.733055
  H      -2.722989      2.832411      7.291391
  H      -1.369801      1.676319      7.378982
  C     -10.271377     -0.192211      6.582761
  C      -9.491075      1.057452      6.930840
  O      -9.926436      2.183450      6.678780
  N      -8.296993      0.820068      7.570156
  C      -7.394750      1.753944      8.092556
  C      -6.204416      1.259459      8.656929
  C      -5.276177      2.125415      9.224608
  C      -5.540122      3.489541      9.244766
  F      -4.592190      4.316659      9.758727
  C      -6.707942      4.019749      8.686525
  C      -6.973294      5.496600      8.687875
  O      -6.737742      6.193862      9.660399
  C      -7.492540      6.101188      7.372809
  C      -6.648977      5.621579      6.221037
  C      -7.212976      5.015491      5.086038
  C      -6.384831      4.379001      4.167586
  N      -5.055359      4.363906      4.317169
  C      -4.494042      4.994375      5.391921
  C      -5.258450      5.659601      6.352793
  C      -7.624389      3.137620      8.094859
  C      -2.712856     -4.836410      7.654767
  C      -2.855399     -4.270029      6.260845
  O      -3.422239     -3.196357      6.044997
  N      -2.322603     -5.052097      5.261894
  C      -2.275081     -4.773381      3.880400
  C      -1.221595     -5.326316      3.132299
  C      -1.130097     -5.100943      1.763496
  C      -2.082641     -4.299814      1.145952
  F      -1.981954     -4.118385     -0.197087
  C      -3.153203     -3.740856      1.853290
  C      -4.243918     -2.922504      1.230347
  O      -5.393998     -3.022761      1.628697
  C      -3.876555     -1.857852      0.184711
  C      -3.865532     -0.538689      0.916906
  C      -5.016438      0.275138      0.930373
  C      -5.040041      1.407265      1.732298
  N      -3.997118      1.725755      2.508073
  C      -2.873429      0.942384      2.522164
  C      -2.759375     -0.183276      1.688092
  C      -3.243785     -4.004301      3.230253
  C      -6.111998     -6.494611     13.116256
  C      -5.979911     -6.782217     11.636340
  O      -5.576790     -7.863217     11.213568
  N      -6.360400     -5.738190     10.814142
  C      -6.363745     -5.683016      9.412232
  C      -6.115689     -6.803443      8.593730
  C      -6.143230     -6.663517      7.209363
  C      -6.402823     -5.426069      6.635351
  F      -6.424371     -5.362345      5.279401
  C      -6.653762     -4.285697      7.415703
  C      -6.906703     -2.905411      6.897676
  O      -7.307393     -2.034486      7.671436
  C      -6.617637     -2.610188      5.437961
  C      -6.517019     -1.148353      5.116422
  C      -7.548420     -0.462578      4.468925
  C      -7.357990      0.889667      4.192231
  N      -6.247449      1.565441      4.490506
  C      -5.238082      0.915521      5.113249
  C      -5.354126     -0.452669      5.447157
  C      -6.635192     -4.451852      8.809572
  H     -10.636924     -0.106852      5.551723
  H      -9.691603     -1.116230      6.697200
  H     -11.151475     -0.241922      7.240822
  H      -7.993724     -0.157986      7.620983
  H      -6.011071      0.185059      8.641088
  H      -4.346563      1.753343      9.656604
  H      -7.450827      7.193193      7.490606
  H      -8.545592      5.817582      7.222490
  H      -8.293618      4.983369      4.951449
  H      -6.789393      3.852938      3.305867
  H      -4.780437      6.094353      7.231485
  H      -8.537196      3.512840      7.640447
  H      -2.359853     -4.041229      8.323451
  H      -3.706232     -5.148894      8.008420
  H      -2.035181     -5.697130      7.717700
  H      -1.794650     -5.866448      5.563121
  H      -0.467305     -5.940463      3.628684
  H      -0.330891     -5.542599      1.168289
  H      -2.900371     -2.061254     -0.267396
  H      -4.652889     -1.863893     -0.591184
  H      -5.889374      0.010841      0.335844
  H      -5.905811      2.066386      1.777245
  H      -1.861430     -0.801635      1.712686
  H      -4.082813     -3.588408      3.779812
  H      -5.140948     -6.677080     13.595595
  H      -6.443093     -5.473911     13.346476
  H      -6.827956     -7.208183     13.547273
  H      -6.654430     -4.884798     11.280744
  H      -5.906234     -7.766058      9.052105
  H      -5.968308     -7.521681      6.559899
  H      -7.393333     -3.103324      4.829507
  H      -5.673108     -3.113318      5.190279
  H      -8.470928     -0.967326      4.181709
  H      -8.148369      1.465996      3.698512
  H      -4.536201     -0.995554      5.918799
  H      -6.833421     -3.566392      9.417463
  N      -2.428306      3.953263      2.701975
  N      -2.006136      3.932020      1.478098
  H      -2.173804      3.102519      0.898553
  H      -1.862211      4.818727      0.992855
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555024836193
  N      -3.163179      4.686225      5.388842
  Mo     -3.199576      3.081936      4.118253
  N      -4.107557      1.654882      5.373705
  C      -3.131615      1.012564      6.248880
  C      -2.169241      2.071071      6.738851
  N      -1.498133      2.771813      5.588326
  C      -0.988539      4.107598      6.035572
  C      -2.179463      4.989325      6.393622
  C      -0.374083      1.909387      5.048272
  C      -0.656643      1.488827      3.605536
  N      -2.085875      1.404592      3.521811
  H      -1.876614      6.050201      6.359520
  H      -2.549605      4.795607      7.417396
  H      -0.444689      4.537853      5.184723
  H      -0.292106      3.981931      6.879977
  H      -0.161565      0.527736      3.383450
  H      -0.254852      2.243790      2.903181
  H      -0.302902      1.022944      5.690360
  H       0.568742      2.464807      5.130872
  H      -3.631477      0.580387      7.131578
  H      -2.593046      0.188800      5.743533
  H      -2.738520      2.816304      7.305339
  H      -1.392814      1.651671      7.397440
  C     -10.269188     -0.190141      6.546251
  C      -9.489266      1.057350      6.903168
  O      -9.923982      2.185037      6.657985
  N      -8.295083      0.815893      7.540753
  C      -7.394385      1.746481      8.071357
  C      -6.206485      1.248331      8.637732
  C      -5.279997      2.110798      9.213450
  C      -5.543384      3.474866      9.239506
  F      -4.596536      4.298687      9.760921
  C      -6.708617      4.008733      8.679206
  C      -6.971897      5.486077      8.685993
  O      -6.747078      6.177111      9.665549
  C      -7.489526      6.096653      7.373432
  C      -6.642513      5.623404      6.221738
  C      -7.203123      5.027134      5.079841
  C      -6.372780      4.392430      4.162198
  N      -5.044215      4.369701      4.319359
  C      -4.486065      4.991635      5.400687
  C      -5.252734      5.655027      6.360918
  C      -7.623259      3.130296      8.079443
  C      -2.728699     -4.788620      7.671927
  C      -2.884038     -4.235526      6.274024
  O      -3.464128     -3.170141      6.052049
  N      -2.346792     -5.021068      5.279798
  C      -2.303773     -4.756592      3.895386
  C      -1.256973     -5.324155      3.148402
  C      -1.169099     -5.112626      1.776973
  C      -2.118069     -4.310296      1.155370
  F      -2.020428     -4.139148     -0.189241
  C      -3.181390     -3.736960      1.861747
  C      -4.265461     -2.911258      1.237289
  O      -5.418048     -3.008251      1.629113
  C      -3.888640     -1.852753      0.188402
  C      -3.871500     -0.532172      0.917872
  C      -5.015560      0.291382      0.924650
  C      -5.034682      1.422654      1.728152
  N      -3.993867      1.731731      2.510777
  C      -2.876905      0.938667      2.530551
  C      -2.767037     -0.186412      1.695596
  C      -3.268911     -3.986699      3.241143
  C      -6.037294     -6.470031     13.107982
  C      -5.920838     -6.762440     11.627711
  O      -5.503689     -7.837777     11.204085
  N      -6.318884     -5.724618     10.806139
  C      -6.333306     -5.673632      9.404140
  C      -6.084677     -6.795321      8.587670
  C      -6.122820     -6.660275      7.203041
  C      -6.393875     -5.426304      6.626799
  F      -6.427017     -5.367430      5.271071
  C      -6.645627     -4.284861      7.405201
  C      -6.911395     -2.908110      6.884404
  O      -7.309185     -2.036407      7.658734
  C      -6.631326     -2.614512      5.422283
  C      -6.527472     -1.152914      5.098939
  C      -7.551572     -0.468410      4.438919
  C      -7.358197      0.883491      4.162213
  N      -6.251046      1.559853      4.471572
  C      -5.248090      0.911088      5.105538
  C      -5.367976     -0.456413      5.440820
  C      -6.616123     -4.446001      8.799440
  H     -10.641015     -0.094668      5.518433
  H      -9.686924     -1.114125      6.647820
  H     -11.145150     -0.248942      7.209168
  H      -7.991009     -0.162247      7.584104
  H      -6.013656      0.173949      8.616718
  H      -4.352080      1.736152      9.647040
  H      -7.449846      7.188112      7.496820
  H      -8.541742      5.812006      7.218856
  H      -8.283184      5.000651      4.939435
  H      -6.775018      3.874518      3.294458
  H      -4.777672      6.082806      7.244584
  H      -8.533976      3.508568      7.623102
  H      -2.373389     -3.986310      8.330837
  H      -3.717781     -5.102160      8.036198
  H      -2.046932     -5.646033      7.737069
  H      -1.813794     -5.829888      5.587233
  H      -0.505259     -5.939074      3.647735
  H      -0.374965     -5.565308      1.183255
  H      -2.911771     -2.063544     -0.258946
  H      -4.661853     -1.856566     -0.590629
  H      -5.886907      0.035335      0.324216
  H      -5.894782      2.089525      1.767536
  H      -1.874322     -0.812033      1.724949
  H      -4.100551     -3.556924      3.790577
  H      -5.059626     -6.644736     13.576716
  H      -6.372064     -5.450466     13.338103
  H      -6.743770     -7.186273     13.550020
  H      -6.616853     -4.872621     11.272829
  H      -5.865968     -7.755074      9.047941
  H      -5.947668     -7.519642      6.555245
  H      -7.414304     -3.104434      4.820619
  H      -5.691745     -3.121909      5.165273
  H      -8.471054     -0.973799      4.142684
  H      -8.143254      1.458995      3.658986
  H      -4.555557     -0.998178      5.923359
  H      -6.814688     -3.559607      9.405856
  N      -2.413009      3.943906      2.718929
  N      -1.984906      3.924429      1.497196
  H      -2.157723      3.099261      0.913066
  H      -1.831910      4.812012      1.016392
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555065631800
  N      -3.162895      4.684673      5.388183
  Mo     -3.196231      3.076391      4.122107
  N      -4.112669      1.655587      5.378620
  C      -3.141069      1.011175      6.257172
  C      -2.178053      2.068208      6.749121
  N      -1.501708      2.767338      5.600451
  C      -0.992988      4.103398      6.048385
  C      -2.184651      4.987363      6.398448
  C      -0.375767      1.903877      5.065952
  C      -0.654943      1.476390      3.624379
  N      -2.084016      1.394332      3.536057
  H      -1.879967      6.047729      6.364870
  H      -2.561181      4.795547      7.420218
  H      -0.444170      4.531778      5.199787
  H      -0.301312      3.978124      6.896721
  H      -0.161033      0.513273      3.408477
  H      -0.249035      2.227108      2.919798
  H      -0.303618      1.021105      5.712874
  H       0.566053      2.461173      5.147229
  H      -3.645197      0.581628      7.138783
  H      -2.603595      0.184836      5.754936
  H      -2.747910      2.814835      7.313178
  H      -1.404525      1.647989      7.410610
  C     -10.264406     -0.195153      6.562145
  C      -9.485753      1.056508      6.907226
  O      -9.923027      2.181434      6.654137
  N      -8.292131      0.822359      7.548708
  C      -7.395983      1.758648      8.076555
  C      -6.209753      1.267378      8.652416
  C      -5.288287      2.136156      9.226731
  C      -5.555159      3.499729      9.242065
  F      -4.613698      4.329492      9.763802
  C      -6.718692      4.026785      8.671832
  C      -6.986503      5.503256      8.668297
  O      -6.765385      6.201290      9.643802
  C      -7.497490      6.104962      7.349110
  C      -6.645363      5.625491      6.203668
  C      -7.201294      5.026704      5.060772
  C      -6.367323      4.389832      4.148048
  N      -5.039232      4.367822      4.310184
  C      -4.485537      4.991180      5.393070
  C      -5.256297      5.655883      6.349187
  C      -7.627918      3.141972      8.073299
  C      -2.725808     -4.779978      7.674310
  C      -2.888716     -4.233588      6.274539
  O      -3.472905     -3.171081      6.050043
  N      -2.349769     -5.019975      5.282060
  C      -2.309546     -4.760478      3.896954
  C      -1.268435     -5.337548      3.149021
  C      -1.182604     -5.131104      1.776729
  C      -2.128209     -4.324913      1.154946
  F      -2.033129     -4.157567     -0.190335
  C      -3.185997     -3.742815      1.862138
  C      -4.266211     -2.913199      1.236218
  O      -5.419313     -3.003533      1.627914
  C      -3.881332     -1.855208      0.189735
  C      -3.862685     -0.535937      0.921895
  C      -5.004947      0.290173      0.925680
  C      -5.024980      1.419806      1.731391
  N      -3.986687      1.725241      2.518483
  C      -2.871542      0.929887      2.541403
  C      -2.760727     -0.194346      1.705185
  C      -3.271296     -3.986326      3.242638
  C      -5.985771     -6.488567     13.088688
  C      -5.884937     -6.774384     11.605936
  O      -5.470349     -7.846975     11.172952
  N      -6.292617     -5.733429     10.793216
  C      -6.322997     -5.677288      9.391657
  C      -6.091057     -6.797792      8.568714
  C      -6.144475     -6.657926      7.185052
  C      -6.414671     -5.420337      6.616099
  F      -6.463399     -5.356357      5.261205
  C      -6.649816     -4.280032      7.401105
  C      -6.912986     -2.900358      6.887336
  O      -7.302451     -2.029664      7.667095
  C      -6.652550     -2.605388      5.421765
  C      -6.542337     -1.143732      5.099736
  C      -7.561772     -0.455873      4.436081
  C      -7.363147      0.895546      4.160333
  N      -6.254561      1.567829      4.472833
  C      -5.255236      0.915329      5.108641
  C      -5.381299     -0.451272      5.445118
  C      -6.604972     -4.445872      8.794373
  H     -10.642846     -0.106341      5.536226
  H      -9.678860     -1.116849      6.665377
  H     -11.135810     -0.253077      7.231198
  H      -7.986567     -0.154969      7.600633
  H      -6.014277      0.193332      8.640084
  H      -4.361859      1.766993      9.668114
  H      -7.459039      7.197208      7.465799
  H      -8.548911      5.819057      7.191484
  H      -8.280731      5.000751      4.915543
  H      -6.766196      3.870493      3.279565
  H      -4.784916      6.085219      7.234051
  H      -8.537300      3.514751      7.609785
  H      -2.365396     -3.974664      8.326862
  H      -3.712719     -5.090616      8.046695
  H      -2.044247     -5.637548      7.739797
  H      -1.813764     -5.826073      5.591493
  H      -0.519434     -5.955745      3.648391
  H      -0.392712     -5.590561      1.182572
  H      -2.903429     -2.069923     -0.253530
  H      -4.651329     -1.854706     -0.592476
  H      -5.874340      0.037343      0.321081
  H      -5.884082      2.088094      1.769015
  H      -1.869596     -0.822122      1.737091
  H      -4.097757     -3.548395      3.793502
  H      -5.004859     -6.671189     13.547458
  H      -6.312684     -5.468267     13.326825
  H      -6.692301     -7.202884     13.533814
  H      -6.584316     -4.882957     11.266584
  H      -5.872536     -7.760338      9.023316
  H      -5.982356     -7.516205      6.532440
  H      -7.449584     -3.087131      4.831890
  H      -5.721971     -3.120410      5.147884
  H      -8.481761     -0.958239      4.136301
  H      -8.144717      1.473723      3.654722
  H      -4.571964     -0.995890      5.929514
  H      -6.790584     -3.560231      9.405942
  N      -2.400952      3.931979      2.724174
  N      -1.966010      3.910430      1.504902
  H      -2.135786      3.084281      0.921250
  H      -1.811102      4.797274      1.023328
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555091162377
  N      -3.164297      4.678603      5.394079
  Mo     -3.197889      3.070738      4.126638
  N      -4.120730      1.651747      5.381975
  C      -3.152864      1.004914      6.263165
  C      -2.187176      2.058439      6.756467
  N      -1.507306      2.756902      5.609516
  C      -0.997255      4.091600      6.059984
  C      -2.188361      4.977020      6.408024
  C      -0.381945      1.891789      5.076256
  C      -0.659684      1.463208      3.634728
  N      -2.088831      1.385560      3.542758
  H      -1.881666      6.036914      6.377341
  H      -2.568380      4.784225      7.428272
  H      -0.445523      4.520147      5.213373
  H      -0.308233      3.964079      6.910120
  H      -0.168318      0.498436      3.420439
  H      -0.249585      2.211927      2.930375
  H      -0.310241      1.010081      5.724853
  H       0.560201      2.448514      5.157649
  H      -3.660519      0.579642      7.144876
  H      -2.619243      0.174757      5.763670
  H      -2.755862      2.805711      7.320924
  H      -1.415566      1.635563      7.418512
  C     -10.248395     -0.205150      6.546185
  C      -9.472533      1.047147      6.895543
  O      -9.911187      2.171684      6.643131
  N      -8.280676      0.813562      7.540854
  C      -7.390838      1.749621      8.079066
  C      -6.209239      1.259052      8.665128
  C      -5.294177      2.128102      9.249385
  C      -5.562811      3.491324      9.264701
  F      -4.627413      4.321256      9.796493
  C      -6.721967      4.017696      8.684773
  C      -6.991741      5.493498      8.679934
  O      -6.772154      6.192872      9.654931
  C      -7.499655      6.094062      7.358884
  C      -6.647241      5.613534      6.213943
  C      -7.203189      5.016815      5.069948
  C      -6.369482      4.382619      4.155211
  N      -5.040914      4.362691      4.315349
  C      -4.487374      4.982548      5.400463
  C      -5.258255      5.642842      6.359533
  C      -7.624330      3.132649      8.076457
  C      -2.688323     -4.754772      7.640767
  C      -2.862505     -4.214654      6.239806
  O      -3.447758     -3.152964      6.014579
  N      -2.329398     -5.003795      5.246979
  C      -2.304796     -4.752972      3.860320
  C      -1.280048     -5.347194      3.102934
  C      -1.208285     -5.149657      1.728559
  C      -2.151872     -4.335840      1.113756
  F      -2.072612     -4.176391     -0.233521
  C      -3.193841     -3.737673      1.830329
  C      -4.271953     -2.901613      1.209688
  O      -5.423254     -2.981609      1.608214
  C      -3.879694     -1.841384      0.168362
  C      -3.858762     -0.526127      0.907644
  C      -4.998079      0.303822      0.908384
  C      -5.019967      1.428333      1.721107
  N      -3.986322      1.724701      2.517210
  C      -2.873203      0.926380      2.542643
  C      -2.760940     -0.193382      1.700677
  C      -3.264937     -3.970467      3.213378
  C      -6.033321     -6.453467     13.121881
  C      -5.892747     -6.737441     11.641941
  O      -5.445628     -7.800724     11.218539
  N      -6.315353     -5.710041     10.819576
  C      -6.324345     -5.658922      9.417523
  C      -6.070899     -6.780667      8.602635
  C      -6.106737     -6.647029      7.217930
  C      -6.381971     -5.414615      6.639970
  F      -6.414560     -5.358131      5.284186
  C      -6.636151     -4.272666      7.416595
  C      -6.903475     -2.897080      6.894584
  O      -7.292087     -2.022420      7.670522
  C      -6.659348     -2.609587      5.424735
  C      -6.549108     -1.148865      5.095698
  C      -7.561801     -0.464801      4.418456
  C      -7.361602      0.886337      4.140861
  N      -6.256893      1.560686      4.461804
  C      -5.262281      0.910705      5.107748
  C      -5.391811     -0.454174      5.449822
  C      -6.607772     -4.432491      8.811194
  H     -10.623878     -0.115036      5.519339
  H      -9.661411     -1.125894      6.649554
  H     -11.121123     -0.266211      7.213204
  H      -7.974377     -0.163751      7.592442
  H      -6.012356      0.185278      8.653679
  H      -4.371458      1.759549      9.699008
  H      -7.460640      7.186424      7.474409
  H      -8.551213      5.809262      7.200197
  H      -8.282663      4.990535      4.925020
  H      -6.768683      3.865061      3.285807
  H      -4.786653      6.069880      7.245389
  H      -8.529966      3.504903      7.605377
  H      -2.315339     -3.948805      8.285455
  H      -3.672761     -5.057590      8.026008
  H      -2.011315     -5.616219      7.703150
  H      -1.797271     -5.813021      5.554873
  H      -0.532656     -5.971807      3.596660
  H      -0.431310     -5.622054      1.127570
  H      -2.901303     -2.059787     -0.272312
  H      -4.647185     -1.833097     -0.616224
  H      -5.864245      0.057652      0.296456
  H      -5.877527      2.098666      1.758251
  H      -1.872535     -0.824945      1.734667
  H      -4.078325     -3.518129      3.772499
  H      -5.058167     -6.609706     13.602086
  H      -6.391924     -5.441724     13.350783
  H      -6.730676     -7.185355     13.552687
  H      -6.633829     -4.865139     11.285560
  H      -5.849543     -7.739168      9.064293
  H      -5.928294     -7.506570      6.571263
  H      -7.468538     -3.090758      4.850503
  H      -5.735778     -3.128198      5.135194
  H      -8.478554     -0.968351      4.111013
  H      -8.139450      1.462152      3.626906
  H      -4.587401     -0.997949      5.942766
  H      -6.807983     -3.545581      9.416248
  N      -2.393061      3.924800      2.733061
  N      -1.950565      3.899332      1.516465
  H      -2.118918      3.072437      0.933373
  H      -1.789390      4.784777      1.034388
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555114008797
  N      -3.160293      4.675965      5.398698
  Mo     -3.192868      3.065474      4.134290
  N      -4.130222      1.653256      5.386817
  C      -3.170487      1.002313      6.273795
  C      -2.202318      2.051445      6.771692
  N      -1.512970      2.746814      5.628459
  C      -1.001084      4.079943      6.081719
  C      -2.191236      4.970236      6.420495
  C      -0.387242      1.877578      5.102768
  C      -0.659710      1.443858      3.661576
  N      -2.088684      1.373548      3.561525
  H      -1.879913      6.028841      6.392390
  H      -2.580403      4.778983      7.437559
  H      -0.441698      4.505913      5.238857
  H      -0.318792      3.950205      6.936911
  H      -0.172590      0.475345      3.454520
  H      -0.241201      2.186904      2.956151
  H      -0.319085      0.998495      5.755232
  H       0.555441      2.433235      5.185179
  H      -3.685516      0.580478      7.152886
  H      -2.638266      0.168784      5.778166
  H      -2.770440      2.801548      7.332984
  H      -1.436267      1.625157      7.437967
  C     -10.258762     -0.197518      6.547269
  C      -9.482191      1.055812      6.891206
  O      -9.921088      2.179528      6.635716
  N      -8.288557      0.824291      7.534022
  C      -7.399273      1.761933      8.070391
  C      -6.218449      1.272990      8.659389
  C      -5.304616      2.143621      9.243156
  C      -5.573570      3.506822      9.254905
  F      -4.638888      4.338190      9.785812
  C      -6.731597      4.031635      8.671317
  C      -7.001416      5.507521      8.661651
  O      -6.786258      6.209342      9.635872
  C      -7.502984      6.104511      7.336689
  C      -6.645309      5.621513      6.196707
  C      -7.196213      5.025983      5.049612
  C      -6.358826      4.389379      4.139972
  N      -5.031147      4.366024      4.307639
  C      -4.482437      4.984537      5.395956
  C      -5.257175      5.647267      6.350178
  C      -7.632751      3.144978      8.063544
  C      -2.715696     -4.735229      7.671973
  C      -2.891794     -4.203900      6.267901
  O      -3.482977     -3.146752      6.036480
  N      -2.353693     -4.995963      5.279978
  C      -2.330268     -4.756711      3.891488
  C      -1.313076     -5.367553      3.136806
  C      -1.241157     -5.181195      1.760939
  C      -2.176992     -4.362040      1.141275
  F      -2.098665     -4.212855     -0.207219
  C      -3.211662     -3.748238      1.854888
  C      -4.280943     -2.904871      1.228829
  O      -5.434889     -2.977232      1.620873
  C      -3.875938     -1.851806      0.184821
  C      -3.852559     -0.534149      0.919887
  C      -4.987556      0.301726      0.912296
  C      -5.008349      1.427866      1.722910
  N      -3.977921      1.720417      2.524616
  C      -2.869149      0.916535      2.557646
  C      -2.757516     -0.205200      1.718312
  C      -3.283447     -3.969504      3.239729
  C      -5.919117     -6.471410     13.077036
  C      -5.804281     -6.746979     11.593352
  O      -5.353587     -7.803148     11.156111
  N      -6.252216     -5.719781     10.784250
  C      -6.286893     -5.662452      9.382756
  C      -6.049967     -6.781278      8.558888
  C      -6.111065     -6.642110      7.175652
  C      -6.395450     -5.407085      6.607788
  F      -6.454555     -5.345339      5.253262
  C      -6.634350     -4.268059      7.393480
  C      -6.909682     -2.890343      6.881599
  O      -7.286779     -2.019086      7.667122
  C      -6.689577     -2.596208      5.409207
  C      -6.571421     -1.134659      5.086559
  C      -7.577476     -0.444481      4.405712
  C      -7.369083      0.905909      4.130344
  N      -6.262217      1.573876      4.456706
  C      -5.274199      0.918058      5.106969
  C      -5.412605     -0.446094      5.447810
  C      -6.580380     -4.433352      8.786756
  H     -10.640124     -0.108936      5.522506
  H      -9.670487     -1.117679      6.648494
  H     -11.127493     -0.258716      7.219510
  H      -7.981714     -0.152755      7.587938
  H      -6.021477      0.199208      8.651033
  H      -4.382613      1.776313      9.695270
  H      -7.464925      7.197226      7.449397
  H      -8.553744      5.819025      7.173831
  H      -8.274911      5.002305      4.898610
  H      -6.754409      3.872652      3.268433
  H      -4.789553      6.073586      7.238494
  H      -8.537561      3.515972      7.589865
  H      -2.338709     -3.925872      8.310207
  H      -3.699759     -5.032571      8.061888
  H      -2.040582     -5.597818      7.738616
  H      -1.818734     -5.801139      5.593645
  H      -0.571594     -5.996451      3.634037
  H      -0.469905     -5.666196      1.162619
  H      -2.895803     -2.078026     -0.247901
  H      -4.637760     -1.842295     -0.605304
  H      -5.851394      0.058981      0.295729
  H      -5.862493      2.102907      1.753421
  H      -1.872610     -0.841288      1.758780
  H      -4.089769     -3.503183      3.797304
  H      -4.935187     -6.627207     13.539057
  H      -6.276961     -5.462149     13.317718
  H      -6.606558     -7.207782     13.516161
  H      -6.567815     -4.879274     11.260060
  H      -5.820882     -7.741786      9.012429
  H      -5.945939     -7.499306      6.522372
  H      -7.514792     -3.065443      4.847926
  H      -5.777980     -3.122572      5.097615
  H      -8.495257     -0.942990      4.093242
  H      -8.141563      1.486216      3.613385
  H      -4.613495     -0.994494      5.944273
  H      -6.768249     -3.548663      9.398957
  N      -2.374882      3.912620      2.744328
  N      -1.923930      3.883518      1.530979
  H      -2.091960      3.056630      0.947800
  H      -1.755480      4.767581      1.048836
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555121311148
  N      -3.160342      4.675551      5.403165
  Mo     -3.192469      3.065813      4.137589
  N      -4.132731      1.652306      5.386813
  C      -3.174130      1.000473      6.274448
  C      -2.206471      2.048576      6.775118
  N      -1.514976      2.744693      5.633763
  C      -1.002895      4.076931      6.089432
  C      -2.192941      4.967743      6.427195
  C      -0.389195      1.875273      5.108801
  C      -0.660331      1.441707      3.667320
  N      -2.089220      1.373058      3.564913
  H      -1.880806      6.026142      6.401252
  H      -2.584265      4.775276      7.443206
  H      -0.441783      4.503436      5.247998
  H      -0.322137      3.945572      6.945600
  H      -0.174253      0.472387      3.461546
  H      -0.239548      2.183769      2.962252
  H      -0.321801      0.995973      5.761021
  H       0.553524      2.430791      5.191723
  H      -3.690721      0.576986      7.151788
  H      -2.640525      0.168106      5.778321
  H      -2.774843      2.798510      7.336362
  H      -1.441811      1.620930      7.442139
  C     -10.254471     -0.198259      6.536292
  C      -9.478891      1.055012      6.882554
  O      -9.918283      2.178871      6.628644
  N      -8.286250      0.823453      7.527098
  C      -7.398732      1.761099      8.066551
  C      -6.218442      1.272316      8.656778
  C      -5.306571      2.143003      9.243472
  C      -5.576676      3.505959      9.256455
  F      -4.643629      4.337370      9.790103
  C      -6.734035      4.030623      8.671455
  C      -7.004321      5.506462      8.662251
  O      -6.791565      6.207973      9.637185
  C      -7.505108      6.103509      7.337145
  C      -6.646124      5.621336      6.197862
  C      -7.195818      5.027572      5.049197
  C      -6.357411      4.392187      4.139675
  N      -5.029938      4.367982      4.309146
  C      -4.482457      4.984680      5.399015
  C      -5.258193      5.646436      6.353104
  C      -7.633539      3.143906      8.061254
  C      -2.717274     -4.726150      7.674749
  C      -2.893162     -4.195828      6.270300
  O      -3.480272     -3.136393      6.038778
  N      -2.359736     -4.991359      5.282479
  C      -2.338591     -4.756088      3.893198
  C      -1.328493     -5.377171      3.137266
  C      -1.258966     -5.195685      1.760668
  C      -2.190470     -4.371482      1.141119
  F      -2.115621     -4.226639     -0.208027
  C      -3.218330     -3.747896      1.855898
  C      -4.283478     -2.899922      1.228765
  O      -5.437787     -2.967216      1.620495
  C      -3.873012     -1.848955      0.184339
  C      -3.849476     -0.530632      0.918343
  C      -4.983140      0.307086      0.907839
  C      -5.004216      1.433000      1.718773
  N      -3.975571      1.723527      2.523546
  C      -2.868031      0.918163      2.558848
  C      -2.755751     -0.203172      1.719119
  C      -3.287764     -3.963623      3.241723
  C      -5.897146     -6.464211     13.076159
  C      -5.789042     -6.741585     11.592344
  O      -5.335104     -7.796031     11.154309
  N      -6.242982     -5.716490     10.783907
  C      -6.282433     -5.661070      9.382403
  C      -6.049729     -6.781559      8.559576
  C      -6.115349     -6.644548      7.176381
  C      -6.400096     -5.410064      6.607487
  F      -6.463620     -5.350489      5.253108
  C      -6.635377     -4.269481      7.392107
  C      -6.910342     -2.892188      6.879111
  O      -7.285593     -2.019834      7.664418
  C      -6.690669     -2.598711      5.406557
  C      -6.571007     -1.137585      5.083131
  C      -7.575998     -0.448866      4.399156
  C      -7.368036      0.901362      4.122517
  N      -6.262271      1.570470      4.450621
  C      -5.275224      0.915972      5.103796
  C      -5.413332     -0.447917      5.445522
  C      -6.576752     -4.432672      8.785523
  H     -10.634039     -0.109237      5.510910
  H      -9.666203     -1.118417      6.637857
  H     -11.124311     -0.260044      7.207048
  H      -7.978502     -0.153304      7.580439
  H      -6.020438      0.198708      8.647206
  H      -4.385035      1.775951      9.696716
  H      -7.467831      7.196218      7.450146
  H      -8.555539      5.817457      7.173088
  H      -8.274321      5.004552      4.896734
  H      -6.751945      3.877320      3.266621
  H      -4.791518      6.071847      7.242349
  H      -8.537912      3.514702      7.586542
  H      -2.327166     -3.919865      8.309120
  H      -3.703129     -5.009911      8.069995
  H      -2.052264     -5.596595      7.740537
  H      -1.825828     -5.797057      5.596701
  H      -0.590605     -6.010515      3.634237
  H      -0.493110     -5.688422      1.161744
  H      -2.892140     -2.077899     -0.245221
  H      -4.632459     -1.838861     -0.608089
  H      -5.845608      0.066016      0.288715
  H      -5.856935      2.109922      1.746661
  H      -1.871738     -0.840338      1.761473
  H      -4.088120     -3.489009      3.800528
  H      -4.911944     -6.622108     13.534655
  H      -6.251855     -5.453983     13.317431
  H      -6.584826     -7.198514     13.518462
  H      -6.557889     -4.875774     11.259811
  H      -5.820019     -7.741668      9.013636
  H      -5.953434     -7.502922      6.523844
  H      -7.517528     -3.066211      4.846185
  H      -5.781124     -3.127548      5.093527
  H      -8.493009     -0.948407      4.085844
  H      -8.139855      1.480494      3.603264
  H      -4.614873     -0.994915      5.944612
  H      -6.761369     -3.546768      9.396960
  N      -2.371741      3.913690      2.749664
  N      -1.918928      3.885307      1.537009
  H      -2.086616      3.059031      0.952909
  H      -1.749480      4.769666      1.055772
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555127903724
  N      -3.160275      4.678118      5.403436
  Mo     -3.191541      3.066845      4.139419
  N      -4.133874      1.653700      5.387902
  C      -3.176135      1.002740      6.277066
  C      -2.208540      2.050795      6.777914
  N      -1.515672      2.746544      5.637108
  C      -1.004041      4.078839      6.093140
  C      -2.194312      4.970002      6.429013
  C      -0.389273      1.877227      5.113404
  C      -0.659900      1.441046      3.672493
  N      -2.088867      1.372301      3.569538
  H      -1.881851      6.028305      6.403729
  H      -2.587401      4.777500      7.444342
  H      -0.441629      4.504971      5.252389
  H      -0.324490      3.947450      6.950268
  H      -0.173936      0.471118      3.469120
  H      -0.238430      2.181431      2.966112
  H      -0.320880      0.999032      5.767027
  H       0.552918      2.433814      5.195015
  H      -3.693657      0.579904      7.154114
  H      -2.642011      0.170166      5.781687
  H      -2.776787      2.801280      7.338586
  H      -1.444871      1.622753      7.445821
  C     -10.252189     -0.200751      6.530092
  C      -9.477297      1.052474      6.877807
  O      -9.916756      2.176352      6.624038
  N      -8.284889      0.820840      7.522674
  C      -7.398133      1.758424      8.063749
  C      -6.217998      1.269387      8.654077
  C      -5.307063      2.139746      9.242584
  C      -5.577604      3.502568      9.256826
  F      -4.644893      4.333535      9.791728
  C      -6.734750      4.027569      8.671734
  C      -7.004654      5.503545      8.662786
  O      -6.793003      6.204910      9.638011
  C      -7.506382      6.100442      7.337997
  C      -6.647022      5.620044      6.198291
  C      -7.196224      5.025992      5.049458
  C      -6.357175      4.391863      4.139652
  N      -5.029637      4.368837      4.309189
  C      -4.482836      4.985883      5.399099
  C      -5.259122      5.646902      6.353204
  C      -7.633686      3.141113      8.060207
  C      -2.716385     -4.715896      7.675928
  C      -2.892355     -4.188935      6.270271
  O      -3.474212     -3.126867      6.036870
  N      -2.364533     -4.989479      5.283505
  C      -2.347475     -4.759161      3.893394
  C      -1.346158     -5.391125      3.134793
  C      -1.280844     -5.214193      1.757410
  C      -2.207966     -4.383773      1.139550
  F      -2.138034     -4.241939     -0.210154
  C      -3.227425     -3.749896      1.857076
  C      -4.287554     -2.895185      1.230680
  O      -5.442617     -2.957286      1.620886
  C      -3.870707     -1.847051      0.185850
  C      -3.846491     -0.528250      0.918805
  C      -4.979078      0.310938      0.906274
  C      -5.000358      1.436588      1.717632
  N      -3.973042      1.725198      2.524820
  C      -2.866410      0.918830      2.561605
  C      -2.753729     -0.202179      1.721501
  C      -3.292850     -3.960493      3.243788
  C      -5.892991     -6.463623     13.075199
  C      -5.777809     -6.737090     11.591262
  O      -5.312254     -7.786155     11.152517
  N      -6.241656     -5.715981     10.783285
  C      -6.278225     -5.659769      9.381687
  C      -6.038992     -6.779068      8.559027
  C      -6.102216     -6.641870      7.175826
  C      -6.391278     -5.408477      6.606746
  F      -6.451908     -5.348820      5.252179
  C      -6.633233     -4.269067      7.391036
  C      -6.911451     -2.892690      6.877675
  O      -7.288157     -2.020852      7.663008
  C      -6.691078     -2.598091      5.405605
  C      -6.571015     -1.136905      5.082647
  C      -7.574216     -0.449382      4.394761
  C      -7.365934      0.900486      4.116797
  N      -6.261141      1.570369      4.446667
  C      -5.275804      0.917053      5.103734
  C      -5.414729     -0.446232      5.447450
  C      -6.576484     -4.432474      8.784654
  H     -10.629278     -0.112536      5.503724
  H      -9.664360     -1.121000      6.633560
  H     -11.123618     -0.261770      7.198860
  H      -7.976522     -0.155719      7.575882
  H      -6.019638      0.195878      8.643482
  H      -4.385616      1.772554      9.696010
  H      -7.470616      7.193193      7.451269
  H      -8.556446      5.813086      7.173744
  H      -8.274741      5.001502      4.897327
  H      -6.751097      3.876889      3.266433
  H      -4.792717      6.073045      7.242252
  H      -8.538057      3.512021      7.585605
  H      -2.306474     -3.914015      8.303554
  H      -3.704686     -4.978385      8.079394
  H      -2.067273     -5.598263      7.741550
  H      -1.833368     -5.796700      5.598548
  H      -0.611730     -6.029573      3.630401
  H      -0.521684     -5.715095      1.156726
  H      -2.889026     -2.079479     -0.240059
  H      -4.627315     -1.835932     -0.609354
  H      -5.840692      0.071056      0.285499
  H      -5.852112      2.114856      1.743946
  H      -1.870585     -0.840451      1.765468
  H      -4.086135     -3.477016      3.804979
  H      -4.909888     -6.621520     13.537999
  H      -6.250645     -5.454674     13.317499
  H      -6.581952     -7.199989     13.512266
  H      -6.564736     -4.878457     11.259336
  H      -5.805883     -7.738419      9.012908
  H      -5.935119     -7.499202      6.523216
  H      -7.518679     -3.064406      4.845193
  H      -5.782731     -3.127825      5.090792
  H      -8.490232     -0.949527      4.079629
  H      -8.136552      1.478496      3.594538
  H      -4.617462     -0.992425      5.949465
  H      -6.765623     -3.547420      9.395933
  N      -2.368756      3.913579      2.752059
  N      -1.913532      3.883906      1.540292
  H      -2.080866      3.057297      0.956539
  H      -1.743546      4.767822      1.058436
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555138803219
  N      -3.159260      4.680338      5.407840
  Mo     -3.188202      3.067983      4.144521
  N      -4.136527      1.654563      5.388775
  C      -3.181657      1.003269      6.280839
  C      -2.214463      2.050094      6.784791
  N      -1.517419      2.746279      5.646797
  C      -1.006572      4.077801      6.105997
  C      -2.197340      4.969536      6.438134
  C      -0.389667      1.877243      5.125814
  C      -0.657665      1.438072      3.685139
  N      -2.086651      1.370432      3.579075
  H      -1.883749      6.027560      6.416069
  H      -2.595179      4.775679      7.451354
  H      -0.440565      4.504243      5.267828
  H      -0.330388      3.944915      6.965552
  H      -0.172427      0.466891      3.485833
  H      -0.233417      2.175780      2.977699
  H      -0.320990      1.000242      5.781010
  H       0.551763      2.435127      5.207093
  H      -3.701851      0.580476      7.156195
  H      -2.646331      0.170964      5.786247
  H      -2.783002      2.800941      7.344751
  H      -1.453509      1.620176      7.454604
  C     -10.255187     -0.201027      6.516463
  C      -9.481120      1.051722      6.867475
  O      -9.919970      2.175909      6.613955
  N      -8.289999      0.819374      7.514287
  C      -7.404302      1.756469      8.058257
  C      -6.225457      1.266553      8.650411
  C      -5.315798      2.136168      9.241907
  C      -5.586118      3.499018      9.256998
  F      -4.654235      4.329092      9.794678
  C      -6.741952      4.024904      8.670192
  C      -7.010832      5.501092      8.661443
  O      -6.799672      6.202394      9.636754
  C      -7.510054      6.098256      7.335889
  C      -6.648165      5.618987      6.197603
  C      -7.195024      5.025798      5.047151
  C      -6.354008      4.393408      4.137971
  N      -5.026691      4.370911      4.309845
  C      -4.482242      4.986951      5.401376
  C      -5.260529      5.646568      6.354880
  C      -7.639817      3.139129      8.055960
  C      -2.718780     -4.693548      7.682393
  C      -2.897399     -4.174997      6.274093
  O      -3.468375     -3.107671      6.036981
  N      -2.382728     -4.986956      5.289670
  C      -2.371670     -4.766890      3.897873
  C      -1.388249     -5.423188      3.136592
  C      -1.328573     -5.256689      1.757639
  C      -2.244025     -4.412974      1.140459
  F      -2.181735     -4.280021     -0.210485
  C      -3.246436     -3.755832      1.860760
  C      -4.294615     -2.887666      1.232976
  O      -5.450342     -2.933210      1.623194
  C      -3.861857     -1.845003      0.188984
  C      -3.836825     -0.524955      0.919394
  C      -4.966859      0.317533      0.900694
  C      -4.989603      1.442752      1.712628
  N      -3.965821      1.728025      2.525545
  C      -2.861028      0.919520      2.567071
  C      -2.747139     -0.201748      1.727481
  C      -3.306359     -3.954545      3.249253
  C      -5.859484     -6.461599     13.067105
  C      -5.737296     -6.727997     11.582567
  O      -5.252270     -7.766952     11.140894
  N      -6.222766     -5.714747     10.777207
  C      -6.260062     -5.656940      9.375581
  C      -6.015060     -6.774383      8.552001
  C      -6.079966     -6.636575      7.169055
  C      -6.377012     -5.404538      6.601114
  F      -6.439604     -5.344708      5.246579
  C      -6.625134     -4.266956      7.386136
  C      -6.910062     -2.891774      6.873711
  O      -7.287592     -2.021316      7.660355
  C      -6.696273     -2.595616      5.401218
  C      -6.574284     -1.134501      5.078748
  C      -7.574783     -0.447248      4.386552
  C      -7.364486      0.901925      4.106811
  N      -6.260212      1.571602      4.439048
  C      -5.277849      0.918632      5.101082
  C      -5.418959     -0.443988      5.446285
  C      -6.565903     -4.431038      8.779766
  H     -10.625823     -0.114278      5.487601
  H      -9.669156     -1.121885      6.624792
  H     -11.130829     -0.259655      7.179892
  H      -7.981552     -0.157150      7.568106
  H      -6.027327      0.193015      8.639180
  H      -4.395354      1.768345      9.696896
  H      -7.475136      7.191031      7.449394
  H      -8.559607      5.810477      7.169129
  H      -8.273263      5.000923      4.893133
  H      -6.745905      3.879655      3.263160
  H      -4.795817      6.072574      7.244886
  H      -8.543317      3.510569      7.580119
  H      -2.267422     -3.901549      8.294269
  H      -3.710034     -4.911233      8.104342
  H      -2.103546     -5.599776      7.748185
  H      -1.858890     -5.798073      5.607006
  H      -0.663035     -6.072644      3.631528
  H      -0.583087     -5.776030      1.155498
  H      -2.877830     -2.085019     -0.227370
  H      -4.611003     -1.831472     -0.613318
  H      -5.825970      0.079905      0.275600
  H      -5.839557      2.123460      1.734808
  H      -1.866034     -0.842494      1.776127
  H      -4.085460     -3.451566      3.812948
  H      -4.878367     -6.619475     13.533763
  H      -6.221493     -5.454941     13.312449
  H      -6.549017     -7.201593     13.497478
  H      -6.558361     -4.883078     11.254844
  H      -5.775880     -7.732871      9.004409
  H      -5.908532     -7.492314      6.515486
  H      -7.528729     -3.058515      4.844905
  H      -5.792461     -3.128093      5.078663
  H      -8.490274     -0.947102      4.069538
  H      -8.133041      1.479486      3.581070
  H      -4.623845     -0.990119      5.951704
  H      -6.759126     -3.547362      9.391752
  N      -2.359043      3.913819      2.760400
  N      -1.898154      3.882320      1.550719
  H      -2.064892      3.055697      0.966763
  H      -1.725666      4.765663      1.068674
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555134534805
  N      -3.158242      4.685806      5.416156
  Mo     -3.180635      3.070917      4.154709
  N      -4.138753      1.656632      5.391337
  C      -3.188704      1.005340      6.288688
  C      -2.223658      2.051212      6.798361
  N      -1.519459      2.748979      5.665615
  C      -1.011694      4.079760      6.130586
  C      -2.204372      4.971388      6.455188
  C      -0.387880      1.881830      5.150138
  C      -0.650118      1.436739      3.709880
  N      -2.079005      1.368963      3.598088
  H      -1.889748      6.029190      6.438632
  H      -2.610890      4.775147      7.464480
  H      -0.439272      4.507227      5.297323
  H      -0.341891      3.945081      6.994834
  H      -0.164693      0.464077      3.518013
  H      -0.221838      2.170302      3.000730
  H      -0.317675      1.007371      5.808597
  H       0.551384      2.443300      5.231191
  H      -3.713367      0.582430      7.161151
  H      -2.650718      0.173720      5.795966
  H      -2.793935      2.802034      7.356655
  H      -1.467281      1.618972      7.471916
  C     -10.263228     -0.205361      6.495742
  C      -9.490654      1.047029      6.851175
  O      -9.929068      2.171469      6.597849
  N      -8.301549      0.814201      7.501228
  C      -7.417378      1.751065      8.048509
  C      -6.240361      1.260367      8.643671
  C      -5.332736      2.129335      9.239153
  C      -5.603097      3.492167      9.254918
  F      -4.672669      4.321348      9.796474
  C      -6.757037      4.018827      8.665138
  C      -7.024850      5.495147      8.656326
  O      -6.815185      6.196450      9.631910
  C      -7.519768      6.092447      7.329334
  C      -6.652318      5.615473      6.194285
  C      -7.193668      5.022469      5.041099
  C      -6.348008      4.393413      4.133944
  N      -5.021164      4.373475      4.310708
  C      -4.482165      4.988949      5.405145
  C      -5.265349      5.645474      6.356899
  C      -7.652985      3.133629      8.047133
  C      -2.717887     -4.657776      7.688649
  C      -2.902488     -4.153869      6.276035
  O      -3.446030     -3.073342      6.033218
  N      -2.423427     -4.991254      5.295013
  C      -2.423034     -4.787496      3.900764
  C      -1.476490     -5.490034      3.134211
  C      -1.426842     -5.339797      1.752838
  C      -2.316597     -4.467409      1.138174
  F      -2.268080     -4.347520     -0.214488
  C      -3.284241     -3.766330      1.864071
  C      -4.306832     -2.869479      1.235078
  O      -5.464485     -2.884323      1.621534
  C      -3.841230     -1.837701      0.194268
  C      -3.814447     -0.515945      0.920869
  C      -4.940423      0.331666      0.892594
  C      -4.966520      1.455104      1.706876
  N      -3.948867      1.734554      2.529515
  C      -2.846993      0.922880      2.578330
  C      -2.730525     -0.198243      1.738870
  C      -3.334124     -3.945948      3.255011
  C      -5.802602     -6.452455     13.055485
  C      -5.666435     -6.706963     11.570265
  O      -5.142882     -7.725316     11.124702
  N      -6.190607     -5.710249     10.768231
  C      -6.227265     -5.650431      9.366519
  C      -5.969114     -6.764507      8.542381
  C      -6.035386     -6.626676      7.159691
  C      -6.347791     -5.398030      6.592547
  F      -6.412831     -5.339454      5.237973
  C      -6.609147     -4.263532      7.377881
  C      -6.907740     -2.891012      6.866443
  O      -7.290715     -2.024022      7.654456
  C      -6.701837     -2.591590      5.393822
  C      -6.577229     -1.130337      5.072397
  C      -7.573299     -0.443323      4.373342
  C      -7.359719      0.904805      4.091453
  N      -6.256541      1.574233      4.428123
  C      -5.278937      0.921763      5.097756
  C      -5.423462     -0.440139      5.444747
  C      -6.547560     -4.427934      8.771656
  H     -10.620792     -0.122986      5.461848
  H      -9.680951     -1.127240      6.615202
  H     -11.147392     -0.258113      7.148192
  H      -7.992982     -0.162207      7.556679
  H      -6.042350      0.186830      8.631852
  H      -4.413737      1.761041      9.696717
  H      -7.486996      7.185252      7.443395
  H      -8.568108      5.803166      7.157685
  H      -8.271277      4.995927      4.882998
  H      -6.735257      3.880909      3.256367
  H      -4.804812      6.071736      7.248946
  H      -8.555227      3.505441      7.569213
  H      -2.170715     -3.898913      8.263979
  H      -3.708141     -4.769074      8.151565
  H      -2.187705     -5.616059      7.755109
  H      -1.919303     -5.813628      5.615370
  H      -0.771276     -6.162674      3.627159
  H      -0.709327     -5.893789      1.147629
  H      -2.852628     -2.092988     -0.202088
  H      -4.574464     -1.818609     -0.622727
  H      -5.795172      0.097898      0.260124
  H      -5.814293      2.138732      1.723653
  H      -1.853017     -0.843284      1.795466
  H      -4.084186     -3.405889      3.823494
  H      -4.826674     -6.614854     13.530718
  H      -6.168298     -5.448195     13.305221
  H      -6.497389     -7.195468     13.472752
  H      -6.550287     -4.889793     11.247711
  H      -5.718486     -7.720747      8.993186
  H      -5.854366     -7.479755      6.505243
  H      -7.539794     -3.050085      4.841723
  H      -5.803769     -3.127144      5.061475
  H      -8.487462     -0.942845      4.052207
  H      -8.124685      1.481773      3.559884
  H      -4.631291     -0.986350      5.954661
  H      -6.750353     -3.546735      9.384123
  N      -2.340305      3.915366      2.776547
  N      -1.868753      3.881132      1.570805
  H      -2.033414      3.054270      0.986498
  H      -1.693776      4.763739      1.088232
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555153415827
  N      -3.158516      4.680577      5.413416
  Mo     -3.184393      3.068644      4.149030
  N      -4.136335      1.653604      5.388838
  C      -3.183410      1.001136      6.282205
  C      -2.217284      2.047371      6.789610
  N      -1.517422      2.745627      5.654473
  C      -1.008129      4.076507      6.117414
  C      -2.199879      4.967442      6.447487
  C      -0.387649      1.878292      5.135068
  C      -0.652694      1.438940      3.693800
  N      -2.081586      1.370844      3.585288
  H      -1.886103      6.025489      6.428617
  H      -2.601023      4.771626      7.459003
  H      -0.439685      4.504411      5.281641
  H      -0.334411      3.942298      6.978690
  H      -0.166856      0.467766      3.495893
  H      -0.227266      2.176457      2.986958
  H      -0.318615      1.001399      5.790371
  H       0.552768      2.437625      5.217791
  H      -3.704945      0.577342      7.156238
  H      -2.647178      0.169679      5.787386
  H      -2.786931      2.797343      7.349606
  H      -1.457979      1.616140      7.460490
  C     -10.264229     -0.200745      6.506830
  C      -9.490105      1.051149      6.860937
  O      -9.928097      2.175885      6.608245
  N      -8.300027      0.817412      7.509011
  C      -7.413789      1.753416      8.054009
  C      -6.236154      1.261851      8.647219
  C      -5.326005      2.130124      9.239973
  C      -5.594879      3.493290      9.255507
  F      -4.662753      4.322040      9.794835
  C      -6.749535      4.020741      8.667755
  C      -7.016941      5.497130      8.660227
  O      -6.805103      6.197320      9.636203
  C      -7.513341      6.096253      7.334446
  C      -6.649058      5.617717      6.197617
  C      -7.193585      5.025501      5.045625
  C      -6.350879      4.393863      4.137453
  N      -5.023929      4.371138      4.312013
  C      -4.481589      4.986301      5.405122
  C      -5.261709      5.644979      6.357846
  C      -7.647623      3.136317      8.051928
  C      -2.720062     -4.683327      7.685228
  C      -2.903265     -4.171500      6.275170
  O      -3.463288     -3.098698      6.036295
  N      -2.404645     -4.994441      5.291697
  C      -2.395034     -4.778534      3.899267
  C      -1.423924     -5.451394      3.136786
  C      -1.365330     -5.288936      1.757137
  C      -2.270030     -4.433366      1.140598
  F      -2.210089     -4.303170     -0.210692
  C      -3.261012     -3.760693      1.862277
  C      -4.298672     -2.880680      1.234065
  O      -5.455273     -2.913115      1.622960
  C      -3.852482     -1.842370      0.191495
  C      -3.826867     -0.521396      0.919872
  C      -4.955737      0.322508      0.898305
  C      -4.979711      1.447135      1.710984
  N      -3.957597      1.731081      2.526533
  C      -2.853655      0.921671      2.570383
  C      -2.739058     -0.199831      1.731170
  C      -3.319653     -3.954137      3.251252
  C      -5.829732     -6.450555     13.062063
  C      -5.701291     -6.712778     11.577359
  O      -5.196695     -7.741843     11.134513
  N      -6.206921     -5.708611     10.772955
  C      -6.244491     -5.650870      9.371302
  C      -5.992436     -6.766936      8.548114
  C      -6.058661     -6.630123      7.165172
  C      -6.364368     -5.400321      6.596908
  F      -6.429011     -5.342123      5.242383
  C      -6.619269     -4.263925      7.381519
  C      -6.912460     -2.890482      6.868919
  O      -7.295638     -2.022303      7.655276
  C      -6.700706     -2.593387      5.396418
  C      -6.577026     -1.132204      5.074356
  C      -7.575898     -0.443411      4.381239
  C      -7.363076      0.905329      4.101591
  N      -6.258368      1.573550      4.435334
  C      -5.277907      0.919325      5.098871
  C      -5.421114     -0.443427      5.443173
  C      -6.558581     -4.427213      8.775215
  H     -10.627334     -0.115286      5.475121
  H      -9.680989     -1.122669      6.620934
  H     -11.144985     -0.255868      7.163684
  H      -7.992470     -0.159397      7.562898
  H      -6.039265      0.188085      8.635558
  H      -4.406528      1.760952      9.695766
  H      -7.477926      7.188863      7.449321
  H      -8.562654      5.809225      7.165115
  H      -8.271503      5.001247      4.889247
  H      -6.740946      3.881121      3.261194
  H      -4.798860      6.069946      7.249305
  H      -8.550207      3.508984      7.575306
  H      -2.222885     -3.905521      8.279903
  H      -3.711845     -4.851546      8.127722
  H      -2.143905     -5.614866      7.750034
  H      -1.890121     -5.811148      5.609922
  H      -0.706905     -6.110182      3.631336
  H      -0.629025     -5.820494      1.154383
  H      -2.866247     -2.088375     -0.216286
  H      -4.594806     -1.827142     -0.617218
  H      -5.813688      0.085656      0.271341
  H      -5.829514      2.128042      1.732259
  H      -1.859271     -0.842183      1.782693
  H      -4.089245     -3.437724      3.815924
  H      -4.849881     -6.606048     13.531895
  H      -6.196967     -5.446005     13.308338
  H      -6.518421     -7.194012     13.488061
  H      -6.554948     -4.882302     11.250990
  H      -5.746899     -7.723852      9.000424
  H      -5.882284     -7.484944      6.511729
  H      -7.534117     -3.055186      4.840544
  H      -5.797999     -3.126482      5.072078
  H      -8.491586     -0.942011      4.062917
  H      -8.129958      1.483975      3.574584
  H      -4.626968     -0.990801      5.948716
  H      -6.757195     -3.544561      9.386967
  N      -2.350967      3.915538      2.768059
  N      -1.886484      3.883198      1.559638
  H      -2.053149      3.056802      0.975301
  H      -1.712722      4.766379      1.077709
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555159631538
  N      -3.158392      4.680215      5.413706
  Mo     -3.184180      3.068212      4.149353
  N      -4.135774      1.653384      5.389306
  C      -3.182903      1.000836      6.282610
  C      -2.216884      2.047262      6.789951
  N      -1.517170      2.745509      5.654684
  C      -1.007943      4.076449      6.117631
  C      -2.199792      4.967206      6.447788
  C      -0.387214      1.878274      5.135337
  C      -0.652159      1.439290      3.693975
  N      -2.080993      1.370652      3.585535
  H      -1.886109      6.025293      6.428850
  H      -2.600837      4.771403      7.459337
  H      -0.439637      4.504447      5.281805
  H      -0.334139      3.942324      6.978847
  H      -0.165928      0.468422      3.495599
  H      -0.227191      2.177370      2.987444
  H      -0.318182      1.001315      5.790592
  H       0.553136      2.437662      5.218409
  H      -3.704349      0.577256      7.156847
  H      -2.646821      0.169230      5.788049
  H      -2.786782      2.797160      7.349775
  H      -1.457399      1.616318      7.460811
  C     -10.267302     -0.199914      6.509553
  C      -9.492371      1.051823      6.862568
  O      -9.929623      2.176604      6.608779
  N      -8.302437      0.817876      7.510858
  C      -7.415295      1.753776      8.054490
  C      -6.237574      1.262042      8.647392
  C      -5.326493      2.130245      9.238850
  C      -5.594749      3.493552      9.253638
  F      -4.661941      4.322276      9.791905
  C      -6.749525      4.021161      8.666218
  C      -7.016798      5.497602      8.658866
  O      -6.804702      6.197387      9.635113
  C      -7.513204      6.097314      7.333320
  C      -6.648782      5.618822      6.196532
  C      -7.193124      5.026619      5.044492
  C      -6.350364      4.394280      4.136852
  N      -5.023531      4.370930      4.311980
  C      -4.481297      4.986412      5.405011
  C      -5.261487      5.645711      6.357228
  C      -7.648354      3.136820      8.051419
  C      -2.720851     -4.682465      7.683514
  C      -2.905376     -4.172911      6.272773
  O      -3.463054     -3.099184      6.032976
  N      -2.409389     -4.998132      5.289961
  C      -2.396850     -4.781159      3.897660
  C      -1.422659     -5.451416      3.136869
  C      -1.361080     -5.287227      1.757494
  C      -2.265526     -4.432271      1.139787
  F      -2.202245     -4.300425     -0.211182
  C      -3.259564     -3.762122      1.859753
  C      -4.296891     -2.882226      1.230834
  O      -5.454164     -2.915930      1.617724
  C      -3.849873     -1.842323      0.190188
  C      -3.825511     -0.522040      0.919924
  C      -4.955068      0.320971      0.899097
  C      -4.979813      1.445146      1.712324
  N      -3.957576      1.729834      2.527471
  C      -2.853084      0.921170      2.570834
  C      -2.737978     -0.200138      1.731396
  C      -3.321405     -3.957869      3.248289
  C      -5.828314     -6.451360     13.062078
  C      -5.700499     -6.713297     11.577239
  O      -5.196182     -7.742295     11.133912
  N      -6.205858     -5.708695     10.773260
  C      -6.244224     -5.650798      9.371662
  C      -5.992255     -6.766664      8.548264
  C      -6.059287     -6.629796      7.165344
  C      -6.365609     -5.400028      6.597341
  F      -6.431103     -5.341725      5.242880
  C      -6.620215     -4.263789      7.382215
  C      -6.914175     -2.890326      6.869813
  O      -7.299070     -2.022730      7.655884
  C      -6.700507     -2.593122      5.397558
  C      -6.577355     -1.131789      5.075654
  C      -7.576745     -0.442461      4.383850
  C      -7.363720      0.906284      4.104450
  N      -6.258541      1.574063      4.437458
  C      -5.277666      0.919429      5.099880
  C      -5.420916     -0.443461      5.443898
  C      -6.558915     -4.427125      8.775826
  H     -10.632704     -0.113684      5.478720
  H      -9.683874     -1.121915      6.621961
  H     -11.146738     -0.255444      7.168156
  H      -7.995631     -0.159140      7.565198
  H      -6.041215      0.188173      8.636217
  H      -4.406924      1.760920      9.694300
  H      -7.477598      7.189855      7.448654
  H      -8.562518      5.810411      7.163847
  H      -8.271005      5.002708      4.887801
  H      -6.740393      3.881183      3.260770
  H      -4.798893      6.070488      7.248904
  H      -8.551006      3.509654      7.575069
  H      -2.214516     -3.907237      8.273898
  H      -3.712219     -4.840610      8.130533
  H      -2.152488     -5.618734      7.748772
  H      -1.896635     -5.815706      5.608826
  H      -0.705555     -6.109315      3.632444
  H      -0.622391     -5.816810      1.155918
  H      -2.862937     -2.087325     -0.216439
  H      -4.590950     -1.826616     -0.619663
  H      -5.812928      0.083810      0.272133
  H      -5.830334      2.125114      1.734305
  H      -1.857698     -0.841856      1.782504
  H      -4.093633     -3.443654      3.811406
  H      -4.849017     -6.610383     13.531864
  H      -6.192211     -5.445689     13.308730
  H      -6.519538     -7.192670     13.487724
  H      -6.553410     -4.882379     11.251628
  H      -5.746194     -7.723512      9.000463
  H      -5.883011     -7.484532      6.511763
  H      -7.532157     -3.056002      4.840038
  H      -5.796171     -3.124931      5.075477
  H      -8.492740     -0.940790      4.065933
  H      -8.130774      1.485379      3.578165
  H      -4.626372     -0.991144      5.948483
  H      -6.757511     -3.544622      9.387790
  N      -2.351485      3.914924      2.767999
  N      -1.887968      3.883377      1.559185
  H      -2.055633      3.057508      0.974382
  H      -1.714869      4.766920      1.077670
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555168072622
  N      -3.158847      4.678570      5.416497
  Mo     -3.183870      3.068321      4.149880
  N      -4.133194      1.651755      5.388699
  C      -3.179479      0.997977      6.280289
  C      -2.214224      2.044732      6.788862
  N      -1.515785      2.745217      5.654070
  C      -1.007411      4.076083      6.118470
  C      -2.199906      4.965306      6.450331
  C      -0.385101      1.879402      5.133525
  C      -0.649605      1.443806      3.691242
  N      -2.078271      1.373667      3.583151
  H      -1.887261      6.023736      6.432225
  H      -2.600005      4.768215      7.461969
  H      -0.439999      4.505659      5.282833
  H      -0.333026      3.941529      6.979140
  H      -0.162058      0.474301      3.489690
  H      -0.226259      2.184848      2.986804
  H      -0.316168      1.001203      5.787076
  H       0.555013      2.438889      5.218719
  H      -3.700013      0.573122      7.154548
  H      -2.643589      0.166917      5.784772
  H      -2.785261      2.793052      7.349543
  H      -1.453687      1.614160      7.458748
  C     -10.271574     -0.197375      6.507843
  C      -9.495256      1.053514      6.861113
  O      -9.931338      2.178765      6.607443
  N      -8.306533      0.818261      7.511223
  C      -7.418303      1.753177      8.054495
  C      -6.240990      1.260529      8.647430
  C      -5.328815      2.127940      9.238490
  C      -5.595963      3.491489      9.253163
  F      -4.662562      4.319681      9.791295
  C      -6.750374      4.019974      8.665683
  C      -7.017364      5.496456      8.659850
  O      -6.805152      6.194580      9.637327
  C      -7.513140      6.098564      7.335047
  C      -6.648683      5.619933      6.198220
  C      -7.193025      5.028217      5.046033
  C      -6.350533      4.394604      4.138989
  N      -5.023925      4.369787      4.314866
  C      -4.481486      4.985297      5.407860
  C      -5.261404      5.645500      6.359642
  C      -7.649951      3.136477      8.050988
  C      -2.722253     -4.683316      7.682759
  C      -2.908176     -4.176902      6.270997
  O      -3.456431     -3.098563      6.030422
  N      -2.424899     -5.009927      5.288535
  C      -2.405763     -4.789040      3.896737
  C      -1.426859     -5.455098      3.138396
  C      -1.359438     -5.286139      1.759702
  C      -2.262195     -4.430307      1.140832
  F      -2.192515     -4.293483     -0.209295
  C      -3.260815     -3.764207      1.858387
  C      -4.296620     -2.882672      1.229566
  O      -5.454558     -2.916159      1.614609
  C      -3.847377     -1.841897      0.190677
  C      -3.824429     -0.521826      0.920867
  C      -4.955467      0.319315      0.902463
  C      -4.980356      1.443457      1.715661
  N      -3.956687      1.730376      2.528325
  C      -2.851176      0.922981      2.569915
  C      -2.736110     -0.198365      1.730531
  C      -3.328818     -3.965708      3.245805
  C      -5.829302     -6.444929     13.063032
  C      -5.695099     -6.706124     11.578554
  O      -5.181626     -7.731172     11.136579
  N      -6.205882     -5.705484     10.773116
  C      -6.241873     -5.648517      9.371437
  C      -5.985249     -6.764065      8.549218
  C      -6.050779     -6.628524      7.166066
  C      -6.360202     -5.400146      6.596688
  F      -6.424492     -5.343119      5.242165
  C      -6.619387     -4.264269      7.380461
  C      -6.917542     -2.891959      6.866693
  O      -7.310802     -2.026307      7.650487
  C      -6.696531     -2.594806      5.395280
  C      -6.575147     -1.133056      5.074053
  C      -7.575804     -0.442695      4.385247
  C      -7.362955      0.906412      4.107394
  N      -6.257281      1.573586      4.439894
  C      -5.275371      0.918061      5.099732
  C      -5.417823     -0.445616      5.441455
  C      -6.559657     -4.426235      8.774209
  H     -10.638079     -0.109053      5.477565
  H      -9.688790     -1.119962      6.618557
  H     -11.150568     -0.253302      7.167012
  H      -8.001217     -0.159231      7.565035
  H      -6.045380      0.186512      8.636004
  H      -4.409538      1.757756      9.693763
  H      -7.476210      7.190837      7.452077
  H      -8.562653      5.812832      7.164968
  H      -8.270857      5.005346      4.888814
  H      -6.740880      3.880989      3.263300
  H      -4.799069      6.069112      7.251992
  H      -8.552099      3.510201      7.574341
  H      -2.177763     -3.923378      8.259233
  H      -3.711946     -4.799513      8.145676
  H      -2.188522     -5.639755      7.747387
  H      -1.919529     -5.832009      5.607616
  H      -0.710661     -6.113058      3.635110
  H      -0.617069     -5.812400      1.159757
  H      -2.859231     -2.086401     -0.213291
  H      -4.585982     -1.826336     -0.621440
  H      -5.814166      0.080830      0.277160
  H      -5.832364      2.121449      1.739962
  H      -1.854979     -0.839034      1.780242
  H      -4.105723     -3.455560      3.806230
  H      -4.852077     -6.604755     13.536756
  H      -6.193602     -5.439030     13.308198
  H      -6.522999     -7.185735     13.485555
  H      -6.559612     -4.881202     11.250473
  H      -5.736634     -7.719694      9.002613
  H      -5.871023     -7.483259      6.513434
  H      -7.522543     -3.061102      4.832473
  H      -5.787183     -3.122690      5.080702
  H      -8.492230     -0.940636      4.067900
  H      -8.130553      1.486505      3.582984
  H      -4.621771     -0.994122      5.942744
  H      -6.762233     -3.544068      9.385352
  N      -2.353730      3.917185      2.768387
  N      -1.893547      3.886702      1.558232
  H      -2.062446      3.061101      0.973416
  H      -1.721969      4.770688      1.076970
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555169743719
  N      -3.158815      4.677229      5.417886
  Mo     -3.183891      3.066664      4.151630
  N      -4.134091      1.651226      5.390969
  C      -3.181261      0.997463      6.283494
  C      -2.215578      2.043965      6.791770
  N      -1.516467      2.743598      5.656838
  C      -1.007871      4.074471      6.120923
  C      -2.200308      4.964064      6.452080
  C      -0.385902      1.877183      5.137010
  C      -0.650083      1.441272      3.694770
  N      -2.078699      1.371469      3.585738
  H      -1.887495      6.022437      6.433893
  H      -2.600915      4.767237      7.463577
  H      -0.440092      4.503624      5.285320
  H      -0.333853      3.939973      6.981886
  H      -0.162673      0.471668      3.493383
  H      -0.226218      2.182199      2.990489
  H      -0.317226      0.999307      5.791048
  H       0.554328      2.436483      5.222215
  H      -3.702723      0.573714      7.157765
  H      -2.645832      0.165445      5.789073
  H      -2.786574      2.792869      7.351753
  H      -1.455417      1.613550      7.462146
  C     -10.274008     -0.196121      6.507889
  C      -9.497602      1.054773      6.860834
  O      -9.932479      2.179949      6.604814
  N      -8.309014      0.819447      7.511251
  C      -7.420476      1.754207      8.054279
  C      -6.243258      1.261373      8.647209
  C      -5.330840      2.128643      9.238095
  C      -5.597609      3.492257      9.252616
  F      -4.663878      4.320299      9.790389
  C      -6.751927      4.020956      8.665137
  C      -7.018529      5.497534      8.658762
  O      -6.807169      6.195836      9.636293
  C      -7.513544      6.099354      7.333581
  C      -6.648713      5.620390      6.197195
  C      -7.192650      5.028738      5.044750
  C      -6.349858      4.394512      4.138415
  N      -5.023370      4.369025      4.315155
  C      -4.481352      4.984565      5.408292
  C      -5.261532      5.645446      6.359351
  C      -7.651756      3.137593      8.050612
  C      -2.728207     -4.689037      7.674971
  C      -2.912502     -4.182335      6.263080
  O      -3.458895     -3.103147      6.022084
  N      -2.427459     -5.014806      5.280979
  C      -2.404670     -4.791667      3.889569
  C      -1.421467     -5.453293      3.132894
  C      -1.350620     -5.281557      1.754768
  C      -2.253886     -4.426940      1.134894
  F      -2.180420     -4.287494     -0.214766
  C      -3.256508     -3.764948      1.850717
  C      -4.292295     -2.883813      1.221146
  O      -5.451091     -2.920009      1.603286
  C      -3.842131     -1.840053      0.185600
  C      -3.821256     -0.521774      0.919170
  C      -4.952760      0.318777      0.900672
  C      -4.979080      1.441816      1.715306
  N      -3.956556      1.728111      2.529610
  C      -2.850736      0.921119      2.571660
  C      -2.734177     -0.199055      1.730822
  C      -3.328338     -3.970046      3.237504
  C      -5.819020     -6.440186     13.066648
  C      -5.689724     -6.702573     11.581951
  O      -5.177266     -7.727729     11.139054
  N      -6.201808     -5.701929     10.777348
  C      -6.241692     -5.645978      9.375741
  C      -5.989361     -6.762681      8.553741
  C      -6.058608     -6.628208      7.170693
  C      -6.367389     -5.399749      6.601136
  F      -6.435404     -5.343675      5.246766
  C      -6.622381     -4.262768      7.384664
  C      -6.919423     -2.890366      6.870516
  O      -7.310375     -2.023742      7.654388
  C      -6.699436     -2.594095      5.398730
  C      -6.577299     -1.132549      5.076918
  C      -7.577293     -0.442124      4.387295
  C      -7.363724      0.906773      4.108787
  N      -6.257806      1.573483      4.441303
  C      -5.276484      0.917787      5.101879
  C      -5.419791     -0.445486      5.444495
  C      -6.559019     -4.423641      8.778400
  H     -10.643351     -0.106588      5.478756
  H      -9.690282     -1.118449      6.615928
  H     -11.151035     -0.253748      7.169556
  H      -8.004135     -0.158152      7.565361
  H      -6.047931      0.187309      8.636067
  H      -4.411615      1.758292      9.693335
  H      -7.476598      7.191654      7.450353
  H      -8.563014      5.813674      7.163080
  H      -8.270399      5.006141      4.886949
  H      -6.739975      3.880763      3.262717
  H      -4.799524      6.069125      7.251842
  H      -8.553810      3.511498      7.573954
  H      -2.177106     -3.932508      8.249787
  H      -3.717755     -4.797886      8.139769
  H      -2.200713     -5.648945      7.739423
  H      -1.922002     -5.836727      5.600355
  H      -0.704767     -6.110054      3.630452
  H      -0.605011     -5.804516      1.155948
  H      -2.853188     -2.082868     -0.217295
  H      -4.579369     -1.822791     -0.627717
  H      -5.810459      0.080965      0.273746
  H      -5.831235      2.119648      1.739131
  H      -1.852631     -0.839165      1.780342
  H      -4.108985     -3.463975      3.796418
  H      -4.841087     -6.602983     13.537870
  H      -6.179388     -5.432976     13.312249
  H      -6.514068     -7.178469     13.491384
  H      -6.553508     -4.877039     11.255154
  H      -5.741011     -7.718319      9.007284
  H      -5.882239     -7.483836      6.518304
  H      -7.526676     -3.059816      4.837250
  H      -5.790859     -3.122788      5.083375
  H      -8.493877     -0.939741      4.069908
  H      -8.130849      1.486943      3.583782
  H      -4.624354     -0.994114      5.946634
  H      -6.758207     -3.540603      9.389397
  N      -2.353421      3.914647      2.769933
  N      -1.893435      3.884445      1.559727
  H      -2.063054      3.059273      0.974537
  H      -1.721057      4.768526      1.078956
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555173477825
  N      -3.158906      4.677173      5.417289
  Mo     -3.184578      3.066646      4.151102
  N      -4.134588      1.651581      5.390999
  C      -3.181722      0.997995      6.283604
  C      -2.215697      2.044309      6.791444
  N      -1.516749      2.743470      5.656197
  C      -1.007816      4.074354      6.119775
  C      -2.200054      4.964214      6.451088
  C      -0.386655      1.876563      5.136205
  C      -0.651194      1.440713      3.694027
  N      -2.079814      1.371409      3.585135
  H      -1.887203      6.022564      6.432588
  H      -2.600409      4.767601      7.462741
  H      -0.440216      4.503222      5.283906
  H      -0.333601      3.939912      6.980596
  H      -0.164117      0.470987      3.492437
  H      -0.227182      2.181549      2.989701
  H      -0.318249      0.998630      5.790211
  H       0.553839      2.435471      5.221173
  H      -3.703356      0.574599      7.157928
  H      -2.646503      0.165673      5.789403
  H      -2.786392      2.793480      7.351404
  H      -1.455472      1.613911      7.461734
  C     -10.270758     -0.196258      6.508174
  C      -9.494186      1.054897      6.859707
  O      -9.929081      2.179890      6.602976
  N      -8.305904      0.820062      7.510912
  C      -7.418120      1.755202      8.054517
  C      -6.240972      1.262919      8.648004
  C      -5.329337      2.130627      9.239425
  C      -5.596693      3.494103      9.253806
  F      -4.663624      4.322558      9.792068
  C      -6.751024      4.022273      8.665926
  C      -7.018179      5.498783      8.659160
  O      -6.807240      6.197484      9.636473
  C      -7.513109      6.100033      7.333706
  C      -6.648557      5.620869      6.197218
  C      -7.192834      5.029272      5.044868
  C      -6.350278      4.394939      4.138386
  N      -5.023768      4.369247      4.314885
  C      -4.481457      4.984768      5.407824
  C      -5.261327      5.645929      6.358929
  C      -7.650185      3.138475      8.050997
  C      -2.729824     -4.688962      7.676263
  C      -2.913436     -4.181937      6.264396
  O      -3.459637     -3.102684      6.023212
  N      -2.427292     -5.014065      5.282431
  C      -2.403704     -4.790492      3.891042
  C      -1.418902     -5.450217      3.134802
  C      -1.347800     -5.278322      1.756766
  C      -2.252272     -4.425217      1.136507
  F      -2.178452     -4.286012     -0.213167
  C      -3.256219     -3.764761      1.851887
  C      -4.292932     -2.884674      1.222230
  O      -5.451530     -2.921732      1.604836
  C      -3.844013     -1.840789      0.186222
  C      -3.823044     -0.522406      0.919540
  C      -4.954515      0.318215      0.900927
  C      -4.980587      1.441461      1.715317
  N      -3.958040      1.727680      2.529610
  C      -2.852161      0.920689      2.571567
  C      -2.735735     -0.199510      1.730788
  C      -3.328423     -3.970333      3.238677
  C      -5.822083     -6.443334     13.065755
  C      -5.690736     -6.704138     11.580974
  O      -5.177646     -7.728797     11.137663
  N      -6.203462     -5.703565     10.776678
  C      -6.242597     -5.647118      9.375071
  C      -5.989866     -6.763665      8.552933
  C      -6.058145     -6.628813      7.169912
  C      -6.366342     -5.400146      6.600488
  F      -6.433041     -5.343456      5.246077
  C      -6.621896     -4.263372      7.384126
  C      -6.918407     -2.890950      6.869969
  O      -7.308909     -2.024134      7.653895
  C      -6.698693     -2.594591      5.398135
  C      -6.576846     -1.133004      5.076563
  C      -7.576872     -0.442993      4.386633
  C      -7.363840      0.906061      4.108288
  N      -6.258219      1.573151      4.441019
  C      -5.276774      0.917733      5.101767
  C      -5.419733     -0.445470      5.444467
  C      -6.559389     -4.424589      8.777904
  H     -10.642623     -0.106625      5.479993
  H      -9.686220     -1.118267      6.614584
  H     -11.145982     -0.254760      7.172187
  H      -8.000770     -0.157427      7.565503
  H      -6.045137      0.188948      8.637070
  H      -4.410156      1.760686      9.695135
  H      -7.476295      7.192399      7.450035
  H      -8.562603      5.814278      7.163412
  H      -8.270618      5.006693      4.887321
  H      -6.740651      3.881171      3.262827
  H      -4.798985      6.069842      7.251146
  H      -8.552251      3.511957      7.574019
  H      -2.173854     -3.934936      8.249796
  H      -3.719015     -4.792906      8.142755
  H      -2.206457     -5.651171      7.740160
  H      -1.921158     -5.835532      5.601903
  H      -0.701348     -6.105840      3.632635
  H      -0.601117     -5.800029      1.158178
  H      -2.855375     -2.083233     -0.217561
  H      -4.582070     -1.823728     -0.626351
  H      -5.812292      0.080361      0.274125
  H      -5.832467      2.119676      1.738769
  H      -1.854144     -0.839572      1.780123
  H      -4.110356     -3.465852      3.797235
  H      -4.844945     -6.606974     13.538293
  H      -6.182512     -5.436277     13.311908
  H      -6.518072     -7.181819     13.488637
  H      -6.556322     -4.879285     11.254677
  H      -5.741859     -7.719445      9.006374
  H      -5.881381     -7.484281      6.517415
  H      -7.526610     -3.059942      4.837326
  H      -5.790545     -3.123495      5.081924
  H      -8.493264     -0.940895      4.069144
  H      -8.131148      1.485901      3.583204
  H      -4.624337     -0.993924      5.946900
  H      -6.758803     -3.541689      9.389025
  N      -2.354686      3.914409      2.768910
  N      -1.895603      3.884060      1.558406
  H      -2.065523      3.058826      0.973409
  H      -1.722718      4.768014      1.077615
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555174649235
  N      -3.159458      4.676037      5.416944
  Mo     -3.185682      3.066564      4.149767
  N      -4.134404      1.650878      5.390096
  C      -3.180809      0.997130      6.281878
  C      -2.214601      2.043344      6.789523
  N      -1.516492      2.742939      5.654103
  C      -1.007459      4.073859      6.117267
  C      -2.199569      4.963566      6.449574
  C      -0.386895      1.876073      5.133192
  C      -0.651798      1.441776      3.690640
  N      -2.080435      1.372737      3.582135
  H      -1.887114      6.022018      6.430574
  H      -2.598823      4.767006      7.461687
  H      -0.440559      4.502823      5.280977
  H      -0.332566      3.939535      6.977590
  H      -0.164749      0.472363      3.487566
  H      -0.228106      2.183481      2.986987
  H      -0.319014      0.997368      5.786154
  H       0.553945      2.434356      5.218641
  H      -3.701996      0.573221      7.156193
  H      -2.645798      0.164979      5.786955
  H      -2.785077      2.792162      7.350180
  H      -1.453887      1.612887      7.459208
  C     -10.268363     -0.195412      6.508226
  C      -9.491532      1.055623      6.859488
  O      -9.926246      2.180737      6.603050
  N      -8.303221      0.820543      7.510578
  C      -7.415738      1.755455      8.055025
  C      -6.238273      1.263137      8.647832
  C      -5.327004      2.130734      9.239991
  C      -5.594842      3.494091      9.255650
  F      -4.662009      4.322448      9.794348
  C      -6.749487      4.022280      8.668446
  C      -7.016851      5.498736      8.662034
  O      -6.805860      6.197585      9.639188
  C      -7.512003      6.099781      7.336555
  C      -6.648452      5.620113      6.199605
  C      -7.193725      5.028368      5.047776
  C      -6.351940      4.393968      4.140592
  N      -5.025322      4.368171      4.316044
  C      -4.482076      4.983571      5.408489
  C      -5.261053      5.645026      6.360121
  C      -7.648426      3.138612      8.052946
  C      -2.731899     -4.693003      7.675865
  C      -2.912956     -4.183592      6.264547
  O      -3.459440     -3.104301      6.023873
  N      -2.424746     -5.014260      5.282167
  C      -2.399399     -4.788448      3.891101
  C      -1.411379     -5.443695      3.135239
  C      -1.339390     -5.269859      1.757533
  C      -2.246311     -4.419274      1.137268
  F      -2.171390     -4.278764     -0.212229
  C      -3.253172     -3.762962      1.852337
  C      -4.292194     -2.885100      1.223345
  O      -5.450165     -2.924042      1.607635
  C      -3.846814     -1.841108      0.185977
  C      -3.825600     -0.522439      0.918755
  C      -4.957311      0.317855      0.900853
  C      -4.982804      1.441373      1.714948
  N      -3.959727      1.727858      2.528464
  C      -2.853462      0.921195      2.569556
  C      -2.737428     -0.198968      1.728697
  C      -3.326100     -3.970590      3.238819
  C      -5.830915     -6.441942     13.068013
  C      -5.695189     -6.702027     11.583539
  O      -5.176545     -7.724291     11.141173
  N      -6.210953     -5.703770     10.778236
  C      -6.246792     -5.647401      9.376494
  C      -5.992340     -6.764165      8.555112
  C      -6.057489     -6.629569      7.171971
  C      -6.364392     -5.400990      6.601646
  F      -6.427967     -5.344492      5.247059
  C      -6.621903     -4.264057      7.384462
  C      -6.917356     -2.891878      6.869396
  O      -7.307599     -2.024447      7.652835
  C      -6.697599     -2.595898      5.397444
  C      -6.575891     -1.134383      5.075808
  C      -7.576237     -0.444636      4.386132
  C      -7.363780      0.904626      4.108030
  N      -6.258352      1.572046      4.440708
  C      -5.276501      0.916686      5.101046
  C      -5.418887     -0.446553      5.443316
  C      -6.562324     -4.425036      8.778466
  H     -10.642295     -0.104991      5.480893
  H      -9.683159     -1.117243      6.612607
  H     -11.141943     -0.255120      7.174310
  H      -7.997872     -0.156918      7.564610
  H      -6.041963      0.189255      8.636156
  H      -4.407612      1.760688      9.695216
  H      -7.474675      7.192189      7.452508
  H      -8.561780      5.814564      7.167017
  H      -8.271626      5.005784      4.891042
  H      -6.743053      3.880143      3.265397
  H      -4.797808      6.069123      7.251792
  H      -8.550716      3.512136      7.576400
  H      -2.166006     -3.945278      8.248130
  H      -3.720811     -4.786617      8.144851
  H      -2.217955     -5.660400      7.737920
  H      -1.917855     -5.835462      5.601084
  H      -0.692057     -6.097362      3.633106
  H      -0.590283     -5.788169      1.159015
  H      -2.858946     -2.082503     -0.220306
  H      -4.587092     -1.824993     -0.624581
  H      -5.815655      0.079514      0.275017
  H      -5.834599      2.119695      1.738751
  H      -1.855590     -0.838750      1.777107
  H      -4.110669     -3.469777      3.796994
  H      -4.854186     -6.601162     13.542865
  H      -6.196450     -5.436507     13.313303
  H      -6.524684     -7.183485     13.489203
  H      -6.568072     -4.880865     11.255432
  H      -5.745467     -7.719913      9.009187
  H      -5.879414     -7.485193      6.520037
  H      -7.526378     -3.060896      4.837535
  H      -5.790024     -3.125251      5.080521
  H      -8.492717     -0.942629      4.069081
  H      -8.131535      1.484235      3.583380
  H      -4.623296     -0.995084      5.945344
  H      -6.763068     -3.542033      9.389006
  N      -2.357283      3.915520      2.767127
  N      -1.900203      3.884163      1.555945
  H      -2.069281      3.057838      0.972283
  H      -1.727006      4.767538      1.074254
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555174971594
  N      -3.159202      4.675098      5.417843
  Mo     -3.185602      3.066011      4.150330
  N      -4.135067      1.650464      5.390291
  C      -3.181897      0.996346      6.282223
  C      -2.215489      2.042194      6.790227
  N      -1.516790      2.741646      5.655112
  C      -1.007486      4.072356      6.118503
  C      -2.199419      4.962371      6.450619
  C      -0.387373      1.874517      5.134345
  C      -0.651990      1.440625      3.691586
  N      -2.080614      1.372164      3.582620
  H      -1.886674      6.020738      6.431705
  H      -2.598908      4.765883      7.462654
  H      -0.440247      4.501230      5.282397
  H      -0.332836      3.937794      6.978983
  H      -0.165239      0.471075      3.488445
  H      -0.227794      2.182301      2.988202
  H      -0.320010      0.995597      5.787084
  H       0.553656      2.432418      5.220157
  H      -3.703414      0.572363      7.156299
  H      -2.646966      0.164201      5.787229
  H      -2.785786      2.791166      7.350871
  H      -1.455145      1.611343      7.460097
  C     -10.267768     -0.195130      6.506092
  C      -9.490925      1.055895      6.857356
  O      -9.925137      2.181029      6.600147
  N      -8.303261      0.820774      7.509613
  C      -7.416094      1.755666      8.054634
  C      -6.239079      1.263235      8.648249
  C      -5.328150      2.130754      9.241030
  C      -5.595861      3.494140      9.256479
  F      -4.663374      4.322399      9.795928
  C      -6.750021      4.022445      8.668444
  C      -7.017234      5.498945      8.661991
  O      -6.806790      6.197691      9.639328
  C      -7.511763      6.100155      7.336337
  C      -6.648068      5.620405      6.199570
  C      -7.193208      5.029070      5.047479
  C      -6.351385      4.394533      4.140421
  N      -5.024856      4.368102      4.316373
  C      -4.481696      4.983167      5.409027
  C      -5.260704      5.644871      6.360470
  C      -7.648638      3.138853      8.052340
  C      -2.735374     -4.694778      7.676595
  C      -2.916752     -4.185536      6.265256
  O      -3.463120     -3.106253      6.024497
  N      -2.427616     -5.015772      5.282937
  C      -2.400619     -4.788946      3.892057
  C      -1.410984     -5.442603      3.136987
  C      -1.337525     -5.267706      1.759491
  C      -2.244608     -4.417670      1.138711
  F      -2.167977     -4.276221     -0.210600
  C      -3.253062     -3.762886      1.852968
  C      -4.292209     -2.885517      1.223478
  O      -5.450290     -2.924787      1.607483
  C      -3.847100     -1.841410      0.186179
  C      -3.825702     -0.522744      0.918977
  C      -4.957259      0.317728      0.900970
  C      -4.982564      1.441380      1.714890
  N      -3.959535      1.727686      2.528490
  C      -2.853481      0.920726      2.569864
  C      -2.737527     -0.199464      1.729011
  C      -3.327387     -3.971576      3.239228
  C      -5.823219     -6.439750     13.066593
  C      -5.688324     -6.699152     11.581944
  O      -5.167507     -7.719964     11.138780
  N      -6.208190     -5.702422     10.777378
  C      -6.245564     -5.646237      9.375639
  C      -5.992052     -6.763237      8.554307
  C      -6.058636     -6.629023      7.171207
  C      -6.366164     -5.400589      6.600906
  F      -6.431354     -5.344553      5.246378
  C      -6.622889     -4.263428      7.383671
  C      -6.918686     -2.891377      6.868556
  O      -7.308569     -2.023825      7.652071
  C      -6.699700     -2.595448      5.396484
  C      -6.577272     -1.134014      5.074871
  C      -7.577087     -0.443945      4.384722
  C      -7.364070      0.905246      4.106721
  N      -6.258631      1.572352      4.439980
  C      -5.277295      0.916686      5.100790
  C      -5.420208     -0.446529      5.442864
  C      -6.561818     -4.424052      8.777668
  H     -10.642705     -0.104321      5.479177
  H      -9.682173     -1.116825      6.609502
  H     -11.140631     -0.255471      7.173083
  H      -7.998128     -0.156720      7.564233
  H      -6.042851      0.189336      8.636713
  H      -4.409131      1.760617      9.696923
  H      -7.474203      7.192555      7.452334
  H      -8.561598      5.815286      7.166567
  H      -8.271068      5.006925      4.890402
  H      -6.742384      3.881076      3.264959
  H      -4.797536      6.068743      7.252283
  H      -8.550535      3.512458      7.575124
  H      -2.159965     -3.951815      8.245703
  H      -3.723288     -4.778091      8.149423
  H      -2.230205     -5.666813      7.737987
  H      -1.920435     -5.836774      5.601913
  H      -0.691526     -6.095774      3.635306
  H      -0.587141     -5.784736      1.161476
  H      -2.859346     -2.082710     -0.220432
  H      -4.587674     -1.825250     -0.624103
  H      -5.815629      0.079446      0.275146
  H      -5.834221      2.119875      1.738591
  H      -1.855832     -0.839434      1.777516
  H      -4.113170     -3.471985      3.796792
  H      -4.846255     -6.599065     13.540874
  H      -6.188884     -5.434518     13.312525
  H      -6.516722     -7.181566     13.487808
  H      -6.566603     -4.880305     11.254956
  H      -5.744738     -7.718912      9.008291
  H      -5.881323     -7.484823      6.519296
  H      -7.529264     -3.059768      4.837134
  H      -5.792821     -3.125488      5.078858
  H      -8.493581     -0.941639      4.067234
  H      -8.131408      1.485073      3.581696
  H      -4.625076     -0.995318      5.945349
  H      -6.761822     -3.540881      9.388201
  N      -2.356944      3.915063      2.767815
  N      -1.900301      3.883470      1.556492
  H      -2.069890      3.057235      0.972866
  H      -1.726315      4.766705      1.074848
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555178113420
  N      -3.159038      4.673797      5.418645
  Mo     -3.185579      3.065391      4.150654
  N      -4.135523      1.649616      5.390133
  C      -3.182531      0.995418      6.282152
  C      -2.216166      2.041129      6.790483
  N      -1.516904      2.740325      5.655674
  C      -1.007282      4.070841      6.119078
  C      -2.198984      4.961202      6.451105
  C      -0.387762      1.872915      5.134961
  C      -0.651982      1.440085      3.691771
  N      -2.080596      1.371911      3.582527
  H      -1.885942      6.019477      6.431783
  H      -2.598330      4.765130      7.463278
  H      -0.439783      4.499523      5.283046
  H      -0.332740      3.936204      6.979638
  H      -0.165300      0.470603      3.488145
  H      -0.227540      2.182145      2.988942
  H      -0.321324      0.993379      5.787003
  H       0.553597      2.430123      5.221587
  H      -3.704094      0.571136      7.156049
  H      -2.647433      0.163536      5.786961
  H      -2.786277      2.790251      7.351123
  H      -1.456223      1.609908      7.460621
  C     -10.268907     -0.194187      6.505449
  C      -9.491360      1.056638      6.855897
  O      -9.924568      2.181914      6.597573
  N      -8.304458      0.821167      7.509406
  C      -7.417049      1.755876      8.054421
  C      -6.240202      1.263053      8.648095
  C      -5.329071      2.130278      9.240984
  C      -5.596430      3.493738      9.256501
  F      -4.663754      4.321694      9.796123
  C      -6.750368      4.022407      8.668377
  C      -7.017205      5.498972      8.662254
  O      -6.806829      6.197376      9.639850
  C      -7.511170      6.100696      7.336585
  C      -6.647608      5.620636      6.199903
  C      -7.192807      5.029539      5.047767
  C      -6.351135      4.394684      4.140770
  N      -5.024681      4.367535      4.317061
  C      -4.481395      4.982424      5.409745
  C      -5.260249      5.644550      6.361028
  C      -7.649205      3.139116      8.052150
  C      -2.738301     -4.699068      7.674685
  C      -2.920052     -4.189353      6.263533
  O      -3.464795     -3.109251      6.023213
  N      -2.431063     -5.019274      5.280851
  C      -2.400863     -4.789849      3.890420
  C      -1.408114     -5.440117      3.136637
  C      -1.331852     -5.262580      1.759592
  C      -2.239214     -4.413330      1.138198
  F      -2.159409     -4.269724     -0.210721
  C      -3.250806     -3.761823      1.851148
  C      -4.290596     -2.885638      1.221115
  O      -5.449048     -2.926850      1.604047
  C      -3.846782     -1.840396      0.184555
  C      -3.825508     -0.522194      0.918227
  C      -4.957138      0.318128      0.900678
  C      -4.982579      1.441470      1.715049
  N      -3.959466      1.727618      2.528548
  C      -2.853342      0.920695      2.569579
  C      -2.737338     -0.199232      1.728401
  C      -3.327828     -3.973248      3.236861
  C      -5.820527     -6.437046     13.068064
  C      -5.683326     -6.694717     11.583345
  O      -5.155541     -7.711732     11.139709
  N      -6.210015     -5.701288     10.779122
  C      -6.246489     -5.645041      9.377301
  C      -5.991654     -6.762045      8.556463
  C      -6.057423     -6.628242      7.173292
  C      -6.365763     -5.400200      6.602569
  F      -6.430315     -5.344736      5.247967
  C      -6.623874     -4.263016      7.384830
  C      -6.919986     -2.891293      6.869207
  O      -7.310089     -2.023481      7.652386
  C      -6.701135     -2.595758      5.397064
  C      -6.578292     -1.134474      5.074973
  C      -7.578088     -0.444172      4.384950
  C      -7.364677      0.904861      4.106689
  N      -6.259076      1.571824      4.439707
  C      -5.277770      0.916046      5.100412
  C      -5.420939     -0.447188      5.442548
  C      -6.563409     -4.423281      8.778922
  H     -10.647215     -0.102368      5.479896
  H      -9.682542     -1.115707      6.605996
  H     -11.139517     -0.255748      7.175320
  H      -7.999813     -0.156441      7.564774
  H      -6.044249      0.189114      8.636403
  H      -4.410189      1.759851      9.696912
  H      -7.472896      7.193058      7.452752
  H      -8.561230      5.816660      7.166819
  H      -8.270656      5.007873      4.890537
  H      -6.742129      3.881563      3.265110
  H      -4.796987      6.068328      7.252829
  H      -8.550919      3.513008      7.574832
  H      -2.138384     -3.969512      8.236106
  H      -3.723329     -4.755472      8.157060
  H      -2.256819     -5.683130      7.734150
  H      -1.924873     -5.841052      5.599414
  H      -0.688394     -6.092518      3.635575
  H      -0.579048     -5.776915      1.162311
  H      -2.859245     -2.080654     -0.223170
  H      -4.588168     -1.824000     -0.624961
  H      -5.815532      0.079924      0.274846
  H      -5.834387      2.119748      1.739255
  H      -1.855571     -0.839124      1.776540
  H      -4.116084     -3.476375      3.793398
  H      -4.844326     -6.596595     13.543721
  H      -6.187231     -5.432329     13.314568
  H      -6.514530     -7.179576     13.487334
  H      -6.572836     -4.881121     11.256712
  H      -5.743918     -7.717522      9.010631
  H      -5.879033     -7.484014      6.521640
  H      -7.530856     -3.059982      4.837810
  H      -5.794503     -3.126225      5.079462
  H      -8.494752     -0.941630      4.067563
  H      -8.131945      1.484768      3.581622
  H      -4.625910     -0.996192      5.944994
  H      -6.764250     -3.540087      9.389130
  N      -2.357125      3.914926      2.768069
  N      -1.901870      3.882611      1.556274
  H      -2.072660      3.056372      0.973011
  H      -1.726967      4.765479      1.074317
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555189612865
  N      -3.158522      4.669532      5.423073
  Mo     -3.184739      3.063709      4.153272
  N      -4.137355      1.646823      5.389993
  C      -3.185308      0.992093      6.282526
  C      -2.219439      2.037225      6.792940
  N      -1.517477      2.735903      5.659862
  C      -1.006991      4.065640      6.123958
  C      -2.198040      4.957283      6.454974
  C      -0.388994      1.867602      5.139868
  C      -0.651061      1.438575      3.695013
  N      -2.079604      1.371352      3.584145
  H      -1.883831      6.015199      6.434372
  H      -2.597480      4.762752      7.467403
  H      -0.437912      4.493764      5.288698
  H      -0.333460      3.930545      6.985258
  H      -0.164514      0.469312      3.490029
  H      -0.225429      2.181972      2.994348
  H      -0.326190      0.985870      5.789419
  H       0.553469      2.422346      5.229983
  H      -3.707287      0.566412      7.155468
  H      -2.649329      0.161360      5.786580
  H      -2.789199      2.786686      7.353486
  H      -1.461381      1.604400      7.464370
  C     -10.274074     -0.190973      6.499216
  C      -9.494233      1.058867      6.848257
  O      -9.923351      2.184812      6.585886
  N      -8.310455      0.821665      7.506730
  C      -7.422088      1.755372      8.052154
  C      -6.246044      1.260755      8.646119
  C      -5.334163      2.126557      9.239899
  C      -5.600097      3.490319      9.256102
  F      -4.666711      4.316836      9.796819
  C      -6.753049      4.020676      8.667589
  C      -7.018356      5.497500      8.663267
  O      -6.808602      6.194118      9.642274
  C      -7.509988      6.101826      7.337748
  C      -6.646466      5.621116      6.201486
  C      -7.191357      5.030836      5.048975
  C      -6.349800      4.395094      4.142418
  N      -5.023659      4.365659      4.320366
  C      -4.480436      4.979959      5.413421
  C      -5.259191      5.643335      6.363912
  C      -7.652631      3.138827      8.050385
  C      -2.752013     -4.713951      7.668297
  C      -2.935865     -4.203461      6.257564
  O      -3.469861     -3.118029      6.018692
  N      -2.451917     -5.034899      5.273633
  C      -2.409312     -4.796480      3.884892
  C      -1.407708     -5.438256      3.136009
  C      -1.320479     -5.251525      1.760670
  C      -2.225704     -4.401937      1.136879
  F      -2.133873     -4.250598     -0.210492
  C      -3.246456     -3.758764      1.844820
  C      -4.285943     -2.884440      1.211956
  O      -5.446151     -2.930090      1.589912
  C      -3.843322     -1.835654      0.178996
  C      -3.822456     -0.519194      0.915972
  C      -4.953961      0.321096      0.899058
  C      -4.980317      1.443121      1.715266
  N      -3.957469      1.728288      2.529272
  C      -2.851377      0.921183      2.569906
  C      -2.734957     -0.197926      1.727760
  C      -3.333996     -3.979404      3.228491
  C      -5.802470     -6.422947     13.072267
  C      -5.655309     -6.673083     11.587294
  O      -5.095838     -7.672159     11.141773
  N      -6.212819     -5.695483     10.784412
  C      -6.245799     -5.639051      9.382277
  C      -5.983818     -6.755634      8.563457
  C      -6.046778     -6.623668      7.180013
  C      -6.360515     -5.397782      6.607541
  F      -6.422994     -5.344894      5.252651
  C      -6.625939     -4.260917      7.387725
  C      -6.925324     -2.890881      6.870091
  O      -7.318284     -2.022840      7.651783
  C      -6.706216     -2.596435      5.397872
  C      -6.582143     -1.135592      5.074358
  C      -7.581411     -0.444468      4.384073
  C      -7.366322      0.903976      4.104969
  N      -6.260318      1.570431      4.437831
  C      -5.279639      0.914271      5.098953
  C      -5.424064     -0.449048      5.441303
  C      -6.567538     -4.419582      8.782211
  H     -10.662495     -0.095337      5.477914
  H      -9.685492     -1.112035      6.590486
  H     -11.137885     -0.256632      7.177615
  H      -8.007785     -0.156428      7.564504
  H      -6.051232      0.186640      8.633449
  H      -4.415895      1.754841      9.695987
  H      -7.469106      7.193972      7.455160
  H      -8.560799      5.820888      7.167502
  H      -8.269117      5.010558      4.890920
  H      -6.740365      3.882997      3.265970
  H      -4.796029      6.066685      7.255942
  H      -8.553522      3.514059      7.572613
  H      -2.049008     -4.050761      8.192587
  H      -3.714819     -4.651696      8.191655
  H      -2.379212     -5.744180      7.723382
  H      -1.952835     -5.861601      5.590773
  H      -0.689507     -6.090457      3.637329
  H      -0.560693     -5.758856      1.166293
  H      -2.856015     -2.073404     -0.230690
  H      -4.585903     -1.817536     -0.629328
  H      -5.811892      0.083641      0.272267
  H      -5.832502      2.120832      1.740710
  H      -1.853266     -0.837943      1.775424
  H      -4.129397     -3.489478      3.781144
  H      -4.829155     -6.581935     13.553523
  H      -6.175075     -5.420959     13.321096
  H      -6.497323     -7.169497     13.483474
  H      -6.595435     -4.884385     11.261996
  H      -5.732567     -7.709844      9.018326
  H      -5.862759     -7.479040      6.529411
  H      -7.535573     -3.060818      4.838031
  H      -5.799813     -3.127764      5.081068
  H      -8.498451     -0.941094      4.066407
  H      -8.132902      1.484170      3.579128
  H      -4.629621     -0.998771      5.943956
  H      -6.773112     -3.536589      9.391084
  N      -2.355834      3.915190      2.771101
  N      -1.904994      3.879222      1.557831
  H      -2.079549      3.052329      0.976609
  H      -1.727120      4.760359      1.073872
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555188393513
  N      -3.156928      4.667145      5.426735
  Mo     -3.182706      3.062001      4.156516
  N      -4.140110      1.645763      5.390568
  C      -3.190410      0.989684      6.284562
  C      -2.224266      2.033426      6.797336
  N      -1.518826      2.731441      5.666102
  C      -1.007390      4.060266      6.131611
  C      -2.197792      4.953632      6.460273
  C      -0.390549      1.861762      5.148160
  C      -0.650211      1.433741      3.702542
  N      -2.078659      1.368410      3.589074
  H      -1.881836      6.011041      6.439952
  H      -2.599386      4.759992      7.472004
  H      -0.435740      4.487720      5.297761
  H      -0.335960      3.924073      6.994378
  H      -0.164587      0.463824      3.498444
  H      -0.222224      2.176686      3.002866
  H      -0.330591      0.979439      5.797221
  H       0.552588      2.414956      5.240616
  H      -3.714183      0.564156      7.156501
  H      -2.654399      0.158754      5.789083
  H      -2.793866      2.783496      7.357229
  H      -1.468416      1.598923      7.470238
  C     -10.281244     -0.187942      6.494761
  C      -9.499654      1.061011      6.843138
  O      -9.926888      2.187468      6.579816
  N      -8.317069      0.822422      7.503200
  C      -7.427907      1.755183      8.049034
  C      -6.252956      1.259064      8.643964
  C      -5.340428      2.123674      9.238464
  C      -5.604734      3.487769      9.254463
  F      -4.670716      4.313067      9.796029
  C      -6.756530      4.019594      8.665004
  C      -7.020299      5.496704      8.661373
  O      -6.811029      6.192215      9.641279
  C      -7.509565      6.102769      7.335710
  C      -6.645011      5.622013      6.200279
  C      -7.188729      5.032849      5.046722
  C      -6.346480      4.396724      4.141034
  N      -5.020674      4.365612      4.321162
  C      -4.478482      4.979035      5.415262
  C      -5.257939      5.642927      6.364775
  C      -7.656697      3.138919      8.046993
  C      -2.767166     -4.710401      7.671624
  C      -2.949668     -4.202753      6.259693
  O      -3.476430     -3.114447      6.018336
  N      -2.470282     -5.038795      5.277521
  C      -2.422780     -4.801050      3.888796
  C      -1.421592     -5.446606      3.142731
  C      -1.329806     -5.259919      1.767585
  C      -2.230085     -4.406966      1.141350
  F      -2.133727     -4.255665     -0.205720
  C      -3.250794     -3.760392      1.846380
  C      -4.286394     -2.883873      1.210339
  O      -5.447982     -2.927310      1.584543
  C      -3.838919     -1.835520      0.179191
  C      -3.818015     -0.519303      0.916685
  C      -4.948391      0.322414      0.897537
  C      -4.975444      1.444090      1.714236
  N      -3.953926      1.727910      2.530375
  C      -2.848891      0.919499      2.573045
  C      -2.732055     -0.199740      1.731168
  C      -3.342716     -3.980609      3.229775
  C      -5.770628     -6.416550     13.064713
  C      -5.621008     -6.660621     11.579012
  O      -5.041847     -7.646907     11.130172
  N      -6.200015     -5.693117     10.779103
  C      -6.234432     -5.635150      9.376979
  C      -5.965284     -6.749351      8.557416
  C      -6.030103     -6.617049      7.174118
  C      -6.353017     -5.393040      6.602740
  F      -6.417074     -5.340166      5.247878
  C      -6.625268     -4.258329      7.383643
  C      -6.931138     -2.889387      6.866962
  O      -7.326466     -2.023064      7.649411
  C      -6.714580     -2.593546      5.394693
  C      -6.589184     -1.132578      5.072058
  C      -7.586677     -0.439770      4.380811
  C      -7.368784      0.908151      4.101666
  N      -6.261949      1.572856      4.435370
  C      -5.283108      0.915269      5.097746
  C      -5.430391     -0.447831      5.440223
  C      -6.564904     -4.417538      8.778038
  H     -10.673197     -0.090720      5.474993
  H      -9.692644     -1.109297      6.582843
  H     -11.142800     -0.254237      7.176020
  H      -8.015757     -0.156041      7.561826
  H      -6.059539      0.184700      8.631295
  H      -4.422993      1.750828      9.695295
  H      -7.467415      7.194755      7.454165
  H      -8.560562      5.823401      7.164060
  H      -8.266287      5.013712      4.887138
  H      -6.736119      3.885552      3.263650
  H      -4.795676      6.065508      7.257629
  H      -8.556718      3.515301      7.568500
  H      -2.020442     -4.080993      8.177378
  H      -3.715549     -4.592378      8.210993
  H      -2.447411     -5.758132      7.729744
  H      -1.977728     -5.868843      5.596267
  H      -0.707137     -6.101342      3.646074
  H      -0.570184     -5.769856      1.175244
  H      -2.850783     -2.074710     -0.227704
  H      -4.579119     -1.815963     -0.631273
  H      -5.805171      0.086199      0.268694
  H      -5.827069      2.122541      1.738339
  H      -1.851306     -0.840910      1.780705
  H      -4.137755     -3.487716      3.780308
  H      -4.796382     -6.569510     13.545854
  H      -6.151727     -5.418507     13.316556
  H      -6.459936     -7.169823     13.473200
  H      -6.594920     -4.888967     11.258415
  H      -5.707042     -7.702236      9.011132
  H      -5.840637     -7.470626      6.522729
  H      -7.544806     -3.057007      4.835317
  H      -5.809096     -3.125101      5.075818
  H      -8.504149     -0.934843      4.061957
  H      -8.133771      1.489540      3.574793
  H      -4.637399     -0.998859      5.943725
  H      -6.775165     -3.536144      9.387612
  N      -2.349941      3.913014      2.775925
  N      -1.898403      3.874210      1.562987
  H      -2.075132      3.047233      0.982518
  H      -1.717284      4.754166      1.078090
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555191521853
  N      -3.154767      4.668615      5.428634
  Mo     -3.179438      3.061081      4.160370
  N      -4.143045      1.647524      5.392486
  C      -3.196685      0.989579      6.288743
  C      -2.229751      2.031576      6.803800
  N      -1.520865      2.729170      5.674063
  C      -1.009021      4.057346      6.141610
  C      -2.199218      4.952344      6.466439
  C      -0.391791      1.858075      5.159661
  C      -0.649248      1.426486      3.714873
  N      -2.077566      1.363265      3.598182
  H      -1.881435      6.009247      6.448279
  H      -2.605245      4.758595      7.476346
  H      -0.434121      4.484242      5.309723
  H      -0.340720      3.919688      7.006540
  H      -0.165080      0.454987      3.514832
  H      -0.218197      2.166613      3.014143
  H      -0.332520      0.977775      5.811442
  H       0.551064      2.411754      5.252212
  H      -3.723402      0.566012      7.159897
  H      -2.661453      0.156925      5.795249
  H      -2.799899      2.782244      7.362302
  H      -1.475859      1.596055      7.478116
  C     -10.289072     -0.186352      6.493165
  C      -9.507690      1.062195      6.843437
  O      -9.936894      2.188780      6.583992
  N      -8.323084      0.823121      7.499647
  C      -7.433546      1.755340      8.045579
  C      -6.259587      1.258728      8.641910
  C      -5.346716      2.122932      9.236513
  C      -5.609828      3.487273      9.251223
  F      -4.675457      4.312161      9.792802
  C      -6.760751      4.019661      8.660465
  C      -7.023627      5.496942      8.655698
  O      -6.814720      6.192656      9.635566
  C      -7.511366      6.102910      7.329532
  C      -6.644369      5.622831      6.195448
  C      -7.185783      5.034292      5.040392
  C      -6.341660      4.398648      4.136146
  N      -5.016070      4.367932      4.318461
  C      -4.476252      4.980727      5.414210
  C      -5.257638      5.643716      6.362659
  C      -7.661042      3.139324      8.042249
  C      -2.779375     -4.684478      7.685191
  C      -2.956179     -4.183270      6.270418
  O      -3.482297     -3.095900      6.022364
  N      -2.479775     -5.026629      5.293385
  C      -2.439939     -4.802525      3.902341
  C      -1.453367     -5.469037      3.154778
  C      -1.367634     -5.295033      1.777603
  C      -2.259467     -4.434157      1.150053
  F      -2.170902     -4.293289     -0.198610
  C      -3.266051     -3.767778      1.856522
  C      -4.293328     -2.883457      1.217773
  O      -5.455607     -2.916305      1.590120
  C      -3.833049     -1.840439      0.186393
  C      -3.811643     -0.522770      0.921273
  C      -4.939776      0.322037      0.896455
  C      -4.967376      1.444431      1.712097
  N      -3.948512      1.726607      2.532348
  C      -2.845694      0.915734      2.579914
  C      -2.728370     -0.204790      1.739813
  C      -3.352179     -3.974374      3.242221
  C      -5.727767     -6.420862     13.044639
  C      -5.587625     -6.664114     11.557817
  O      -5.011773     -7.650482     11.104857
  N      -6.168771     -5.694476     10.762107
  C      -6.211922     -5.634482      9.360461
  C      -5.938844     -6.744866      8.536976
  C      -6.012418     -6.610131      7.154336
  C      -6.346564     -5.387193      6.587230
  F      -6.417974     -5.331647      5.232878
  C      -6.621662     -4.255934      7.372100
  C      -6.935891     -2.886916      6.859814
  O      -7.332547     -2.024349      7.645514
  C      -6.723745     -2.587042      5.387663
  C      -6.597533     -1.125231      5.068523
  C      -7.591968     -0.430450      4.375106
  C      -7.370810      0.917203      4.096888
  N      -6.263079      1.579293      4.432898
  C      -5.287301      0.919653      5.097807
  C      -5.438599     -0.442901      5.440467
  C      -6.553672     -4.417771      8.765762
  H     -10.672044     -0.091334      5.469672
  H      -9.703768     -1.109027      6.589042
  H     -11.157081     -0.247886      7.166492
  H      -8.021692     -0.155421      7.556281
  H      -6.067356      0.184107      8.630475
  H      -4.430000      1.749712      9.694477
  H      -7.470300      7.194866      7.448413
  H      -8.561641      5.822291      7.155507
  H      -8.263033      5.015136      4.878750
  H      -6.729766      3.887489      3.258096
  H      -4.797395      6.065479      7.256968
  H      -8.560482      3.516143      7.562949
  H      -2.075348     -4.021112      8.207571
  H      -3.744346     -4.613296      8.203860
  H      -2.414452     -5.717178      7.749955
  H      -1.991709     -5.857431      5.617232
  H      -0.745515     -6.130548      3.658619
  H      -0.619141     -5.821084      1.185125
  H      -2.842745     -2.086187     -0.211446
  H      -4.566034     -1.819560     -0.630630
  H      -5.794454      0.087728      0.264074
  H      -5.817370      2.125104      1.731698
  H      -1.849537     -0.848219      1.794134
  H      -4.135449     -3.464762      3.794207
  H      -4.747215     -6.560874     13.517140
  H      -6.118665     -5.427266     13.299015
  H      -6.403480     -7.182524     13.459821
  H      -6.560776     -4.890958     11.244888
  H      -5.671053     -7.696574      8.987624
  H      -5.820393     -7.461005      6.500170
  H      -7.555104     -3.049122      4.829029
  H      -5.818978     -3.117354      5.064838
  H      -8.509570     -0.923783      4.053969
  H      -8.133350      1.500454      3.568590
  H      -4.647716     -0.995234      5.945667
  H      -6.766320     -3.538975      9.378310
  N      -2.338707      3.908363      2.782738
  N      -1.878949      3.868055      1.572770
  H      -2.054299      3.041276      0.991528
  H      -1.695915      4.747770      1.088033
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555052929255
  N      -3.150166      4.665623      5.436933
  Mo     -3.174387      3.055844      4.170006
  N      -4.152322      1.646466      5.395313
  C      -3.213056      0.982411      6.294874
  C      -2.243177      2.018944      6.816236
  N      -1.526393      2.717058      5.690932
  C      -1.012452      4.042598      6.164767
  C      -2.201202      4.941744      6.483179
  C      -0.396664      1.843144      5.181715
  C      -0.650501      1.407551      3.737657
  N      -2.078712      1.349650      3.615496
  H      -1.878679      5.997294      6.470358
  H      -2.616054      4.747203      7.489271
  H      -0.430316      4.469022      5.337708
  H      -0.350793      3.899929      7.033920
  H      -0.169983      0.432990      3.543695
  H      -0.213350      2.143097      3.035992
  H      -0.339626      0.965453      5.836951
  H       0.546244      2.396572      5.275465
  H      -3.745736      0.561632      7.163780
  H      -2.680330      0.146677      5.803565
  H      -2.813205      2.770517      7.373588
  H      -1.493977      1.578894      7.492629
  C     -10.307803     -0.179756      6.483154
  C      -9.525550      1.066284      6.840253
  O      -9.953746      2.194075      6.584626
  N      -8.340375      0.823487      7.493953
  C      -7.449358      1.752621      8.042350
  C      -6.279463      1.252354      8.643317
  C      -5.365260      2.113596      9.240212
  C      -5.623261      3.478927      9.252504
  F      -4.687482      4.300821      9.796210
  C      -6.770433      4.015028      8.657652
  C      -7.028652      5.493160      8.651602
  O      -6.820424      6.187919      9.632323
  C      -7.512168      6.101048      7.324907
  C      -6.641386      5.621869      6.192910
  C      -7.179360      5.036396      5.034556
  C      -6.332653      4.401741      4.132054
  N      -5.007529      4.369826      4.318355
  C      -4.471265      4.979627      5.417689
  C      -5.255209      5.640955      6.364938
  C      -7.671683      3.137503      8.037029
  C      -2.684650     -4.585969      7.708835
  C      -2.884201     -4.114660      6.287146
  O      -3.392439     -3.021295      6.025856
  N      -2.452211     -4.991349      5.319271
  C      -2.449301     -4.803956      3.922493
  C      -1.509612     -5.522313      3.161999
  C      -1.456531     -5.380567      1.779462
  C      -2.334611     -4.501262      1.158035
  F      -2.281046     -4.387046     -0.194848
  C      -3.297361     -3.786806      1.877717
  C      -4.312288     -2.884944      1.244110
  O      -5.471161     -2.891880      1.626840
  C      -3.835151     -1.854720      0.206861
  C      -3.809408     -0.532933      0.934164
  C      -4.933697      0.317212      0.902308
  C      -4.959538      1.441779      1.714866
  N      -3.943045      1.721389      2.539438
  C      -2.844305      0.905867      2.593422
  C      -2.728285     -0.217048      1.756232
  C      -3.350976     -3.958944      3.269314
  C      -5.681648     -6.419831     13.006025
  C      -5.541174     -6.653842     11.517709
  O      -4.945364     -7.625377     11.058457
  N      -6.145568     -5.693569     10.727975
  C      -6.195360     -5.629436      9.326892
  C      -5.905843     -6.731954      8.498500
  C      -5.987015     -6.593792      7.116705
  C      -6.342963     -5.374601      6.554920
  F      -6.420846     -5.315876      5.201085
  C      -6.632241     -4.250334      7.344638
  C      -6.962124     -2.882319      6.838025
  O      -7.368929     -2.027696      7.626797
  C      -6.751006     -2.575004      5.367146
  C      -6.620464     -1.111756      5.055010
  C      -7.605724     -0.411987      4.353980
  C      -7.375495      0.934726      4.078067
  N      -6.266346      1.590387      4.422087
  C      -5.299616      0.925643      5.095238
  C      -5.461521     -0.435667      5.437677
  C      -6.558502     -4.416184      8.737549
  H     -10.671771     -0.087110      5.452346
  H      -9.730382     -1.105773      6.593609
  H     -11.188912     -0.232016      7.139805
  H      -8.041251     -0.155880      7.547800
  H      -6.091670      0.176872      8.633939
  H      -4.451497      1.737585      9.701802
  H      -7.471125      7.192753      7.445733
  H      -8.561615      5.820316      7.146105
  H      -8.256076      5.018715      4.869223
  H      -6.718554      3.892034      3.252243
  H      -4.798056      6.059876      7.262218
  H      -8.568341      3.517267      7.554695
  H      -1.965409     -3.917739      8.203016
  H      -3.639695     -4.493546      8.242993
  H      -2.331932     -5.621882      7.791581
  H      -1.978782     -5.827657      5.651025
  H      -0.811626     -6.198496      3.660117
  H      -0.743496     -5.945622      1.179082
  H      -2.843250     -2.113155     -0.179331
  H      -4.559500     -1.833905     -0.617978
  H      -5.786673      0.085599      0.266701
  H      -5.806465      2.126485      1.728531
  H      -1.853329     -0.865137      1.817712
  H      -4.098068     -3.408799      3.832081
  H      -4.695696     -6.537091     13.473647
  H      -6.095473     -5.436796     13.265186
  H      -6.336508     -7.199204     13.421406
  H      -6.550000     -4.899036     11.215403
  H      -5.619796     -7.680276      8.944975
  H      -5.783478     -7.439127      6.458866
  H      -7.582342     -3.033730      4.806060
  H      -5.846731     -3.103585      5.040648
  H      -8.523294     -0.900610      4.025782
  H      -8.130760      1.522430      3.544424
  H      -4.676711     -0.991690      5.947970
  H      -6.782134     -3.542719      9.353925
  N      -2.317671      3.897306      2.798904
  N      -1.845035      3.851467      1.593734
  H      -2.020362      3.024581      1.012480
  H      -1.656624      4.729564      1.107901
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555066554803
  N      -3.153006      4.662071      5.427046
  Mo     -3.182311      3.058649      4.153943
  N      -4.133303      1.638974      5.388646
  C      -3.180435      0.983751      6.280152
  C      -2.213592      2.027752      6.790626
  N      -1.512924      2.727168      5.657052
  C      -1.000825      4.055526      6.123156
  C      -2.191131      4.946496      6.458604
  C      -0.385997      1.858362      5.133836
  C      -0.650988      1.430995      3.689039
  N      -2.079771      1.366474      3.579408
  H      -1.876936      6.004443      6.440759
  H      -2.589360      4.748900      7.470945
  H      -0.433187      4.485465      5.287868
  H      -0.325981      3.917666      6.982969
  H      -0.166364      0.461194      3.482044
  H      -0.224910      2.174596      2.988825
  H      -0.322134      0.976285      5.782757
  H       0.556872      2.412668      5.222547
  H      -3.702226      0.557435      7.152867
  H      -2.644797      0.153183      5.783503
  H      -2.782761      2.776915      7.352269
  H      -1.454717      1.594259      7.460547
  C     -10.266050     -0.185232      6.464237
  C      -9.488111      1.061594      6.827757
  O      -9.913063      2.189439      6.566986
  N      -8.309056      0.819100      7.492838
  C      -7.422790      1.748332      8.048933
  C      -6.251800      1.248871      8.648634
  C      -5.341416      2.110469      9.250781
  C      -5.603703      3.474850      9.269437
  F      -4.671288      4.297436      9.817760
  C      -6.752042      4.009895      8.676311
  C      -7.013486      5.487340      8.673952
  O      -6.804262      6.181815      9.654594
  C      -7.502573      6.094555      7.349070
  C      -6.639822      5.613676      6.212157
  C      -7.186245      5.027248      5.058313
  C      -6.346004      4.393024      4.149477
  N      -5.019662      4.362431      4.325675
  C      -4.475003      4.972831      5.420122
  C      -5.252349      5.633453      6.373694
  C      -7.650190      3.132345      8.050969
  C      -2.739587     -4.595277      7.695652
  C      -2.931819     -4.110764      6.277078
  O      -3.450635     -3.021392      6.021882
  N      -2.469462     -4.968612      5.305247
  C      -2.440043     -4.759034      3.911540
  C      -1.455842     -5.428812      3.163795
  C      -1.380874     -5.268552      1.784473
  C      -2.280793     -4.417476      1.154780
  F      -2.201482     -4.290215     -0.195865
  C      -3.285205     -3.748441      1.861647
  C      -4.318791     -2.870641      1.224081
  O      -5.477931     -2.902873      1.606066
  C      -3.868472     -1.833377      0.182695
  C      -3.835677     -0.513580      0.912887
  C      -4.962228      0.333674      0.896919
  C      -4.980334      1.456539      1.712177
  N      -3.955399      1.735101      2.526025
  C      -2.854289      0.921150      2.565476
  C      -2.744671     -0.197697      1.722029
  C      -3.361030     -3.942495      3.249868
  C      -5.818687     -6.434352     13.066834
  C      -5.653221     -6.682136     11.583355
  O      -5.089193     -7.681101     11.143280
  N      -6.209351     -5.708282     10.774911
  C      -6.233368     -5.654579      9.372471
  C      -5.959466     -6.771087      8.557398
  C      -6.013856     -6.641885      7.173404
  C      -6.329747     -5.418600      6.596479
  F      -6.385612     -5.369025      5.241324
  C      -6.606351     -4.281687      7.372908
  C      -6.908513     -2.913515      6.851550
  O      -7.313056     -2.047485      7.629411
  C      -6.679647     -2.618131      5.380842
  C      -6.561007     -1.156428      5.058451
  C      -7.559579     -0.470970      4.361829
  C      -7.350875      0.879089      4.084944
  N      -6.251053      1.551613      4.425701
  C      -5.271062      0.900863      5.093194
  C      -5.409296     -0.463479      5.433211
  C      -6.557488     -4.437920      8.768063
  H     -10.642659     -0.083655      5.439046
  H      -9.680288     -1.107921      6.557525
  H     -11.137534     -0.252778      7.132492
  H      -8.008253     -0.159813      7.546655
  H      -6.059572      0.174317      8.633632
  H      -4.426810      1.734982      9.711141
  H      -7.459715      7.186446      7.468145
  H      -8.553700      5.815668      7.177406
  H      -8.264083      5.009326      4.900552
  H      -6.737953      3.884462      3.271614
  H      -4.788019      6.054256      7.266326
  H      -8.547039      3.511521      7.568669
  H      -2.029394     -3.925692      8.201600
  H      -3.698113     -4.520131      8.225308
  H      -2.371733     -5.626318      7.767266
  H      -1.977915     -5.795313      5.633777
  H      -0.741184     -6.081695      3.669303
  H      -0.634309     -5.797040      1.191764
  H      -2.883805     -2.082623     -0.226648
  H      -4.612059     -1.813340     -0.624703
  H      -5.822969      0.100539      0.272373
  H      -5.828337      2.139548      1.738131
  H      -1.867206     -0.843480      1.769845
  H      -4.143333     -3.431302      3.801817
  H      -4.848533     -6.582506     13.557911
  H      -6.204545     -5.436511     13.312023
  H      -6.509267     -7.188693     13.470835
  H      -6.600008     -4.898738     11.248563
  H      -5.706281     -7.723049      9.015851
  H      -5.821728     -7.497660      6.525656
  H      -7.503359     -3.086108      4.815849
  H      -5.768584     -3.144801      5.069714
  H      -8.472001     -0.972636      4.038945
  H      -8.117714      1.455307      3.555200
  H      -4.614052     -1.008987      5.939382
  H      -6.772536     -3.555197      9.374094
  N      -2.354383      3.911629      2.772298
  N      -1.904577      3.877360      1.558524
  H      -2.082670      3.052690      0.975263
  H      -1.724634      4.759257      1.076727
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.549499387733
  N      -3.178899      4.654052      5.477222
  Mo     -3.204027      3.064975      4.186922
  N      -4.166945      1.637400      5.403415
  C      -3.223719      0.970265      6.295899
  C      -2.255752      2.005753      6.820747
  N      -1.545229      2.712790      5.698657
  C      -1.032431      4.034970      6.180450
  C      -2.222504      4.925919      6.517120
  C      -0.418010      1.845413      5.174588
  C      -0.672990      1.436637      3.722592
  N      -2.100982      1.377906      3.601511
  H      -1.905345      5.983117      6.511659
  H      -2.627376      4.719346      7.525062
  H      -0.458245      4.471239      5.352947
  H      -0.363388      3.887348      7.043211
  H      -0.189662      0.467993      3.507327
  H      -0.239265      2.187219      3.034583
  H      -0.363611      0.954482      5.812616
  H       0.526559      2.394328      5.277141
  H      -3.753736      0.540083      7.161714
  H      -2.689857      0.140207      5.796507
  H      -2.824695      2.752356      7.386171
  H      -1.502982      1.562904      7.491602
  C      -9.994306     -0.317840      6.203685
  C      -9.281985      0.947535      6.631908
  O      -9.755538      2.064625      6.411537
  N      -8.106653      0.731819      7.312777
  C      -7.276587      1.676502      7.927224
  C      -6.093869      1.205976      8.527424
  C      -5.234603      2.081966      9.181459
  C      -5.559700      3.431070      9.251293
  F      -4.674431      4.271615      9.848420
  C      -6.722074      3.937873      8.660860
  C      -7.046527      5.402207      8.709722
  O      -6.861990      6.071643      9.712482
  C      -7.540835      6.036817      7.399717
  C      -6.670267      5.593959      6.254059
  C      -7.209032      5.027320      5.087003
  C      -6.363032      4.407990      4.173462
  N      -5.038441      4.371546      4.359976
  C      -4.500438      4.966959      5.465741
  C      -5.283586      5.615859      6.422848
  C      -7.568933      3.047261      7.983964
  C      -2.896622     -4.806850      7.620628
  C      -3.040122     -4.252850      6.221707
  O      -3.542499     -3.148246      6.003291
  N      -2.552918     -5.067501      5.224943
  C      -2.483736     -4.796543      3.843103
  C      -1.480159     -5.435528      3.094731
  C      -1.375311     -5.225947      1.723878
  C      -2.266712     -4.358785      1.104214
  F      -2.159680     -4.187987     -0.239736
  C      -3.289050     -3.717944      1.811476
  C      -4.318689     -2.829599      1.182177
  O      -5.482372     -2.874876      1.549797
  C      -3.866039     -1.779760      0.155269
  C      -3.838173     -0.468641      0.900604
  C      -4.965098      0.377750      0.888255
  C      -4.989610      1.489917      1.717973
  N      -3.969603      1.759345      2.540745
  C      -2.868136      0.945460      2.576812
  C      -2.752559     -0.162842      1.720525
  C      -3.391301     -3.957326      3.190930
  C      -5.745809     -6.248339     13.166270
  C      -5.596543     -6.519964     11.685354
  O      -5.015884     -7.513763     11.255375
  N      -6.182391     -5.571699     10.867404
  C      -6.222568     -5.542577      9.464395
  C      -5.941913     -6.669411      8.666005
  C      -6.014002     -6.565689      7.280668
  C      -6.356259     -5.357928      6.686228
  F      -6.427535     -5.333150      5.331099
  C      -6.641558     -4.211690      7.445680
  C      -6.967449     -2.857259      6.904344
  O      -7.355156     -1.976954      7.675094
  C      -6.764141     -2.584345      5.425701
  C      -6.628118     -1.128385      5.086411
  C      -7.625699     -0.430940      4.400058
  C      -7.401838      0.915801      4.118640
  N      -6.290410      1.575152      4.447609
  C      -5.310947      0.911611      5.103087
  C      -5.462263     -0.450551      5.443648
  C      -6.572030     -4.341920      8.842684
  H     -10.369893     -0.187466      5.181532
  H      -9.363135     -1.213246      6.258788
  H     -10.864511     -0.460595      6.861938
  H      -7.760828     -0.233341      7.332472
  H      -5.851015      0.143207      8.470251
  H      -4.310951      1.729332      9.641801
  H      -7.513225      7.125969      7.545667
  H      -8.587784      5.748079      7.219185
  H      -8.286059      5.008536      4.923891
  H      -6.749044      3.912605      3.285482
  H      -4.824934      6.021742      7.325207
  H      -8.473457      3.405326      7.500112
  H      -2.185249     -4.178267      8.175685
  H      -3.866885     -4.734063      8.128472
  H      -2.551486     -5.847357      7.652634
  H      -2.074774     -5.911039      5.529019
  H      -0.775480     -6.104972      3.592561
  H      -0.614422     -5.731013      1.129148
  H      -2.879604     -2.022376     -0.253879
  H      -4.607376     -1.751297     -0.653887
  H      -5.822346      0.150927      0.256551
  H      -5.839416      2.170372      1.749229
  H      -1.875047     -0.808748      1.765477
  H      -4.187509     -3.467862      3.742806
  H      -4.766907     -6.370708     13.646831
  H      -6.146620     -5.253560     13.399545
  H      -6.417335     -7.007691     13.592705
  H      -6.584097     -4.762178     11.331697
  H      -5.669823     -7.609531      9.137916
  H      -5.816349     -7.429865      6.645820
  H      -7.606786     -3.045382      4.882906
  H      -5.868593     -3.129454      5.102265
  H      -8.548628     -0.920309      4.088631
  H      -8.167246      1.501224      3.596779
  H      -4.670171     -1.005716      5.944141
  H      -6.792429     -3.451693      9.435523
  N      -2.367747      3.930370      2.817999
  N      -1.913270      3.908283      1.605919
  H      -2.091055      3.090624      1.012899
  H      -1.727246      4.794635      1.134973
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.553947342939
  N      -3.157960      4.640599      5.469239
  Mo     -3.173931      3.048942      4.181519
  N      -4.162778      1.628171      5.384575
  C      -3.236207      0.954588      6.290288
  C      -2.268698      1.984913      6.827894
  N      -1.538664      2.689439      5.716062
  C      -1.025500      4.009661      6.204128
  C      -2.214671      4.908612      6.522139
  C      -0.407907      1.817228      5.208889
  C      -0.644525      1.408156      3.754126
  N      -2.070950      1.354463      3.612775
  H      -1.891003      5.963867      6.519290
  H      -2.635049      4.706559      7.524575
  H      -0.436947      4.441547      5.384448
  H      -0.369719      3.859340      7.076548
  H      -0.162060      0.437341      3.546878
  H      -0.198300      2.156268      3.071506
  H      -0.365494      0.927389      5.849083
  H       0.537155      2.362809      5.324028
  H      -3.781009      0.530262      7.149824
  H      -2.703075      0.117828      5.799914
  H      -2.841361      2.734534      7.385280
  H      -1.527873      1.537991      7.509270
  C     -10.349974     -0.219619      6.595275
  C      -9.553291      1.029802      6.905687
  O      -9.979999      2.154442      6.634065
  N      -8.361384      0.795584      7.550859
  C      -7.462950      1.732544      8.074354
  C      -6.284116      1.241094      8.665606
  C      -5.366942      2.110746      9.245669
  C      -5.631289      3.474836      9.252802
  F      -4.694688      4.304005      9.783490
  C      -6.785919      4.002265      8.664959
  C      -7.052851      5.478924      8.656963
  O      -6.844958      6.176816      9.635493
  C      -7.528319      6.085734      7.326562
  C      -6.652009      5.607866      6.198918
  C      -7.181743      5.032405      5.031834
  C      -6.328862      4.402931      4.131144
  N      -5.005868      4.362955      4.330589
  C      -4.477240      4.960877      5.439728
  C      -5.267599      5.619428      6.383800
  C      -7.689301      3.116649      8.058585
  C      -2.864422     -4.929568      7.567034
  C      -2.978852     -4.342982      6.178594
  O      -3.452914     -3.222206      5.978604
  N      -2.503176     -5.149363      5.170009
  C      -2.424688     -4.858451      3.792760
  C      -1.425903     -5.499181      3.039423
  C      -1.313400     -5.272893      1.671822
  C      -2.194526     -4.389924      1.060014
  F      -2.083463     -4.203202     -0.281355
  C      -3.213518     -3.748991      1.771610
  C      -4.237002     -2.851736      1.144961
  O      -5.403334     -2.897997      1.503507
  C      -3.773602     -1.796755      0.128143
  C      -3.760881     -0.488338      0.878878
  C      -4.888047      0.357168      0.847539
  C      -4.928616      1.467536      1.678658
  N      -3.923692      1.736510      2.519957
  C      -2.822140      0.923897      2.574841
  C      -2.690952     -0.183460      1.719416
  C      -3.321165     -4.001387      3.148111
  C      -5.681286     -6.191185     13.117041
  C      -5.525782     -6.467437     11.637644
  O      -4.911403     -7.443020     11.212876
  N      -6.135506     -5.538647     10.814853
  C      -6.172294     -5.514277      9.411703
  C      -5.858808     -6.634807      8.616613
  C      -5.930781     -6.536485      7.230835
  C      -6.304826     -5.340101      6.632597
  F      -6.370748     -5.319271      5.276989
  C      -6.623220     -4.200557      7.388563
  C      -6.978478     -2.855315      6.843000
  O      -7.381268     -1.979655      7.611030
  C      -6.768951     -2.580943      5.365688
  C      -6.631213     -1.124321      5.030936
  C      -7.618633     -0.422384      4.334668
  C      -7.387205      0.924908      4.060504
  N      -6.277157      1.579995      4.404088
  C      -5.307623      0.910578      5.068730
  C      -5.468435     -0.451169      5.404195
  C      -6.552897     -4.325155      8.786078
  H     -10.762162     -0.137275      5.582242
  H      -9.766060     -1.143439      6.687430
  H     -11.197519     -0.268156      7.295403
  H      -8.064542     -0.183306      7.621010
  H      -6.092528      0.166325      8.664065
  H      -4.446925      1.741750      9.700661
  H      -7.483779      7.177409      7.446966
  H      -8.578509      5.810306      7.143964
  H      -8.256855      5.020744      4.855888
  H      -6.708065      3.903429      3.242455
  H      -4.816553      6.030636      7.287609
  H      -8.593527      3.488914      7.584989
  H      -2.144568     -4.330384      8.143277
  H      -3.838785     -4.842938      8.065336
  H      -2.546023     -5.978876      7.580986
  H      -2.043518     -6.007412      5.462089
  H      -0.730677     -6.183072      3.530831
  H      -0.555664     -5.778585      1.073523
  H      -2.780696     -2.036050     -0.267515
  H      -4.502895     -1.767271     -0.691864
  H      -5.732740      0.131836      0.198678
  H      -5.778506      2.148257      1.694433
  H      -1.813617     -0.828473      1.778669
  H      -4.115719     -3.512600      3.702822
  H      -4.698657     -6.281851     13.597179
  H      -6.110784     -5.207074     13.344591
  H      -6.329827     -6.967210     13.548741
  H      -6.560099     -4.738771     11.275561
  H      -5.561745     -7.565869      9.091358
  H      -5.707483     -7.396262      6.598531
  H      -7.605143     -3.045129      4.815726
  H      -5.868752     -3.121828      5.048593
  H      -8.538806     -0.908535      4.010205
  H      -8.144168      1.514184      3.530802
  H      -4.683882     -1.010246      5.910885
  H      -6.797883     -3.439439      9.376062
  N      -2.312952      3.908407      2.824196
  N      -1.840660      3.881117      1.618938
  H      -2.014226      3.063087      1.025001
  H      -1.643418      4.765579      1.148854
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.551589483337
  N      -3.152184      4.701338      5.356428
  Mo     -3.201627      3.051943      4.143537
  N      -4.123478      1.669805      5.444811
  C      -3.146460      1.050203      6.336090
  C      -2.177792      2.114296      6.797109
  N      -1.504055      2.777249      5.627071
  C      -0.986711      4.123053      6.035067
  C      -2.172302      5.025030      6.359234
  C      -0.386173      1.890195      5.115109
  C      -0.676868      1.412431      3.691884
  N      -2.107371      1.340544      3.607748
  H      -1.860452      6.081877      6.295723
  H      -2.551817      4.865804      7.385355
  H      -0.435919      4.522987      5.173994
  H      -0.295619      4.017184      6.886403
  H      -0.193327      0.437515      3.507995
  H      -0.265410      2.133852      2.960181
  H      -0.310301      1.032689      5.794157
  H       0.557757      2.447568      5.167783
  H      -3.648198      0.647045      7.231201
  H      -2.611929      0.211281      5.854957
  H      -2.740876      2.876957      7.346075
  H      -1.402582      1.706581      7.464106
  C     -10.485071      0.215345      6.385785
  C      -9.647522      1.418219      6.763937
  O     -10.008881      2.567106      6.499637
  N      -8.491877      1.112544      7.444018
  C      -7.567494      1.994115      8.012973
  C      -6.427130      1.444329      8.628044
  C      -5.484412      2.267087      9.237247
  C      -5.682679      3.642691      9.245499
  F      -4.717973      4.425994      9.795522
  C      -6.799967      4.223884      8.637301
  C      -7.001050      5.708022      8.602129
  O      -6.774270      6.422596      9.564161
  C      -7.469240      6.279752      7.256375
  C      -6.623362      5.721667      6.141182
  C      -7.188922      5.088113      5.021835
  C      -6.365970      4.398040      4.137990
  N      -5.036993      4.364126      4.295935
  C      -4.473810      5.015272      5.357438
  C      -5.234366      5.722639      6.290806
  C      -7.730542      3.385371      8.009267
  C      -2.425289     -4.599877      7.762666
  C      -2.717712     -4.159000      6.347075
  O      -3.307371     -3.104542      6.097846
  N      -2.262769     -5.012276      5.367568
  C      -2.295429     -4.810812      3.972806
  C      -1.310324     -5.442968      3.193562
  C      -1.286433     -5.283848      1.813240
  C      -2.236100     -4.466127      1.213343
  F      -2.202198     -4.333896     -0.138749
  C      -3.241156     -3.832542      1.951801
  C      -4.315418     -2.983916      1.341217
  O      -5.463581     -3.046624      1.749048
  C      -3.909891     -1.940544      0.285801
  C      -3.885523     -0.611632      1.002916
  C      -5.017498      0.229472      0.981331
  C      -5.031217      1.370747      1.771003
  N      -4.000060      1.671394      2.569658
  C      -2.894886      0.863417      2.617604
  C      -2.788904     -0.273074      1.796520
  C      -3.268648     -4.031633      3.342430
  C      -5.772731     -6.918604     12.930223
  C      -5.653004     -7.089676     11.431535
  O      -5.144706     -8.085653     10.922299
  N      -6.176813     -6.045050     10.693047
  C      -6.228048     -5.907408      9.297599
  C      -6.029251     -6.985159      8.411158
  C      -6.107469     -6.770225      7.039305
  C      -6.372903     -5.500563      6.543219
  F      -6.460164     -5.367137      5.195444
  C      -6.578471     -4.400647      7.392058
  C      -6.847008     -2.994542      6.958435
  O      -7.222896     -2.171455      7.793941
  C      -6.655183     -2.625823      5.497125
  C      -6.543065     -1.152437      5.211390
  C      -7.570839     -0.469900      4.556338
  C      -7.380950      0.880656      4.267905
  N      -6.271166      1.558173      4.561287
  C      -5.265944      0.916605      5.199822
  C      -5.384479     -0.449859      5.553123
  C      -6.506251     -4.642519      8.774163
  H     -10.845312      0.343082      5.357451
  H      -9.949032     -0.737186      6.478642
  H     -11.365273      0.188388      7.045054
  H      -8.242561      0.119355      7.495788
  H      -6.283448      0.362094      8.619738
  H      -4.591986      1.853297      9.708630
  H      -7.393957      7.374075      7.328104
  H      -8.528208      6.023910      7.096527
  H      -8.268214      5.079248      4.873640
  H      -6.774392      3.855414      3.288432
  H      -4.755053      6.180534      7.157034
  H      -8.602155      3.803810      7.512517
  H      -1.710050     -3.892080      8.205816
  H      -3.349795     -4.544462      8.349599
  H      -2.015004     -5.615035      7.836439
  H      -1.719221     -5.811370      5.683031
  H      -0.553672     -6.065057      3.676136
  H      -0.538968     -5.784091      1.197139
  H      -2.928525     -2.173911     -0.139687
  H      -4.667513     -1.940773     -0.508720
  H      -5.880809     -0.017266      0.365797
  H      -5.877002      2.057071      1.782706
  H      -1.905352     -0.910436      1.845540
  H      -4.049385     -3.545953      3.920772
  H      -4.800491     -7.142299     13.387489
  H      -6.100790     -5.917715     13.239155
  H      -6.492170     -7.658550     13.309257
  H      -6.517140     -5.246798     11.221651
  H      -5.813514     -7.973864      8.806479
  H      -5.973240     -7.593999      6.337821
  H      -7.502680     -3.061210      4.941928
  H      -5.761398     -3.150125      5.133312
  H      -8.490957     -0.979410      4.266162
  H      -8.169102      1.450439      3.763820
  H      -4.565725     -0.988592      6.029869
  H      -6.668306     -3.789504      9.436767
  N      -2.401557      3.856423      2.717534
  N      -1.976407      3.780196      1.496639
  H      -2.162821      2.934508      0.946845
  H      -1.807394      4.645154      0.980936
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.553186027945
  N      -3.167744      4.682932      5.371568
  Mo     -3.180930      3.076739      4.102235
  N      -4.080689      1.637528      5.350720
  C      -3.099966      1.007176      6.230342
  C      -2.150432      2.074391      6.726045
  N      -1.482159      2.785473      5.579610
  C      -0.991467      4.126629      6.032901
  C      -2.195292      4.992906      6.385578
  C      -0.345554      1.938397      5.039881
  C      -0.623942      1.503375      3.599834
  N      -2.052467      1.406652      3.514636
  H      -1.905393      6.057569      6.358583
  H      -2.571758      4.790487      7.405304
  H      -0.447809      4.565890      5.186572
  H      -0.299161      4.006381      6.881406
  H      -0.121218      0.544528      3.385349
  H      -0.226800      2.256063      2.892135
  H      -0.254375      1.059203      5.688962
  H       0.587426      2.511399      5.114071
  H      -3.599491      0.568264      7.110158
  H      -2.548714      0.192150      5.726362
  H      -2.729123      2.811668      7.293569
  H      -1.372023      1.660620      7.385744
  C     -10.237709     -0.311039      6.712617
  C      -9.464485      0.954859      7.014868
  O      -9.908790      2.069045      6.730119
  N      -8.261121      0.745595      7.647863
  C      -7.364406      1.698170      8.145270
  C      -6.165661      1.226535      8.710560
  C      -5.244379      2.112489      9.257721
  C      -5.523890      3.473682      9.257672
  F      -4.584258      4.319260      9.755654
  C      -6.699699      3.981795      8.695328
  C      -6.986224      5.455150      8.677372
  O      -6.765869      6.167149      9.642708
  C      -7.513042      6.037612      7.354819
  C      -6.660588      5.567317      6.205513
  C      -7.213280      4.960013      5.065190
  C      -6.374164      4.338712      4.146571
  N      -5.044770      4.338153      4.300528
  C      -4.495660      4.967023      5.382478
  C      -5.271442      5.618869      6.342827
  C      -7.608569      3.079131      8.123358
  C      -2.656807     -4.407763      7.682139
  C      -2.893590     -3.996095      6.247513
  O      -3.508406     -2.968194      5.953875
  N      -2.369466     -4.850738      5.304283
  C      -2.339396     -4.668702      3.906832
  C      -1.311287     -5.293542      3.179156
  C      -1.230642     -5.149464      1.798544
  C      -2.163953     -4.350931      1.148340
  F      -2.073911     -4.236557     -0.202921
  C      -3.206075     -3.720372      1.836591
  C      -4.264244     -2.884919      1.182114
  O      -5.420356     -2.940266      1.569229
  C      -3.838315     -1.831346      0.145644
  C      -3.821773     -0.514688      0.883053
  C      -4.961929      0.314839      0.881231
  C      -4.987813      1.435927      1.698812
  N      -3.956791      1.730655      2.499281
  C      -2.838346      0.939530      2.518994
  C      -2.724238     -0.179577      1.676350
  C      -3.292983     -3.909526      3.225154
  C      -6.095818     -6.533362     13.093214
  C      -5.963888     -6.800152     11.609521
  O      -5.511688     -7.854392     11.169225
  N      -6.411389     -5.771881     10.801489
  C      -6.433984     -5.716012      9.399275
  C      -6.281462     -6.854605      8.583039
  C      -6.325813     -6.719124      7.199442
  C      -6.511740     -5.468814      6.623902
  F      -6.566263     -5.412081      5.268746
  C      -6.669162     -4.310140      7.401498
  C      -6.859071     -2.920060      6.881105
  O      -7.225224     -2.031454      7.651279
  C      -6.613487     -2.643871      5.409045
  C      -6.485452     -1.187312      5.067883
  C      -7.494969     -0.513828      4.375383
  C      -7.296868      0.833596      4.078476
  N      -6.199428      1.516496      4.404491
  C      -5.209474      0.878911      5.070726
  C      -5.331727     -0.485509      5.421489
  C      -6.633090     -4.471916      8.796260
  H     -10.648925     -0.242656      5.697928
  H      -9.637655     -1.224065      6.811729
  H     -11.085538     -0.370905      7.411148
  H      -7.949057     -0.226000      7.719131
  H      -5.960665      0.154002      8.713959
  H      -4.308646      1.758265      9.691487
  H      -7.491170      7.131304      7.462169
  H      -8.561041      5.735297      7.205209
  H      -8.292971      4.914553      4.926858
  H      -6.769913      3.811154      3.281487
  H      -4.801848      6.055552      7.225172
  H      -8.529273      3.435851      7.670227
  H      -1.983748     -3.673775      8.148135
  H      -3.610726     -4.370058      8.222958
  H      -2.222491     -5.409749      7.791211
  H      -1.822149     -5.631123      5.657537
  H      -0.568171     -5.899879      3.701314
  H      -0.451489     -5.646757      1.220780
  H      -2.852516     -2.059834     -0.272022
  H      -4.587344     -1.819141     -0.656788
  H      -5.825541      0.069905      0.265280
  H      -5.843015      2.109948      1.731407
  H      -1.833683     -0.808199      1.708537
  H      -4.105150     -3.430008      3.762697
  H      -5.146681     -6.788670     13.581398
  H      -6.365893     -5.497865     13.337354
  H      -6.865652     -7.204344     13.500750
  H      -6.710831     -4.924568     11.275650
  H      -6.126990     -7.827901      9.040666
  H      -6.225607     -7.589812      6.550837
  H      -7.443443     -3.104526      4.847483
  H      -5.709093     -3.187687      5.106430
  H      -8.410806     -1.024099      4.074320
  H      -8.072791      1.399794      3.551345
  H      -4.528578     -1.019455      5.928175
  H      -6.758992     -3.572888      9.403537
  N      -2.394068      3.947008      2.707660
  N      -1.964269      3.922944      1.486533
  H      -2.129940      3.093146      0.906771
  H      -1.811790      4.808689      1.002225
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.554592828496
  N      -3.162797      4.655146      5.463345
  Mo     -3.183804      3.053454      4.188639
  N      -4.171115      1.643484      5.404563
  C      -3.244657      0.976856      6.315048
  C      -2.274532      2.011997      6.840558
  N      -1.545104      2.705229      5.720311
  C      -1.029096      4.028429      6.196381
  C      -2.216618      4.930278      6.511567
  C      -0.415444      1.829488      5.214572
  C      -0.658404      1.408601      3.763672
  N      -2.085493      1.352313      3.631797
  H      -1.892312      5.985290      6.499949
  H      -2.633987      4.735505      7.516830
  H      -0.443155      4.453495      5.371278
  H      -0.370228      3.884279      7.067582
  H      -0.175487      0.436894      3.561556
  H      -0.217432      2.152026      3.072624
  H      -0.368630      0.945100      5.861978
  H       0.529702      2.376581      5.321154
  H      -3.788995      0.560077      7.179099
  H      -2.713526      0.134692      5.830313
  H      -2.845971      2.768969      7.389673
  H      -1.533445      1.571904      7.526109
  C     -10.317456     -0.175728      6.488258
  C      -9.542816      1.077671      6.836499
  O      -9.961158      2.200484      6.546120
  N      -8.372829      0.847977      7.523172
  C      -7.486576      1.784955      8.068923
  C      -6.321250      1.290326      8.682911
  C      -5.409680      2.158172      9.272947
  C      -5.666602      3.523489      9.267512
  F      -4.733516      4.350313      9.807193
  C      -6.809231      4.054911      8.660316
  C      -7.061044      5.535270      8.637050
  O      -6.852808      6.237726      9.612068
  C      -7.526676      6.140429      7.301206
  C      -6.651606      5.647814      6.179851
  C      -7.183753      5.060744      5.019563
  C      -6.333808      4.416516      4.127066
  N      -5.011646      4.373311      4.327957
  C      -4.480322      4.981306      5.430150
  C      -5.267451      5.654263      6.366539
  C      -7.708397      3.170207      8.045179
  C      -2.695006     -4.867548      7.588629
  C      -2.863869     -4.306223      6.195468
  O      -3.335266     -3.184939      5.995246
  N      -2.431823     -5.133345      5.183854
  C      -2.395963     -4.863629      3.800296
  C      -1.418677     -5.513675      3.026917
  C      -1.341247     -5.299339      1.654796
  C      -2.234950     -4.418063      1.058619
  F      -2.158354     -4.245091     -0.287110
  C      -3.234247     -3.769101      1.790754
  C      -4.268325     -2.868072      1.186670
  O      -5.428057     -2.916261      1.566131
  C      -3.825706     -1.804881      0.168978
  C      -3.806953     -0.501035      0.925999
  C      -4.936392      0.341571      0.910150
  C      -4.967196      1.453725      1.739101
  N      -3.950975      1.725940      2.564958
  C      -2.846825      0.916127      2.604522
  C      -2.725848     -0.193372      1.750707
  C      -3.310031     -4.013681      3.170502
  C      -5.686698     -6.294067     13.095003
  C      -5.567664     -6.575215     11.612892
  O      -5.029378     -7.590786     11.178569
  N      -6.128509     -5.608043     10.800038
  C      -6.187602     -5.580601      9.397344
  C      -5.947796     -6.715515      8.597612
  C      -6.036003     -6.611936      7.213055
  C      -6.353139     -5.395954      6.621051
  F      -6.433760     -5.368318      5.266143
  C      -6.602204     -4.243048      7.382397
  C      -6.917624     -2.883356      6.845646
  O      -7.297256     -2.001082      7.616694
  C      -6.697565     -2.603323      5.371953
  C      -6.592331     -1.143168      5.047973
  C      -7.591581     -0.458523      4.350117
  C      -7.381196      0.891557      4.071522
  N      -6.282524      1.565425      4.416036
  C      -5.306978      0.913515      5.089311
  C      -5.444794     -0.448895      5.425002
  C      -6.515922     -4.372857      8.778110
  H     -10.680037     -0.095342      5.456226
  H      -9.734631     -1.097196      6.608245
  H     -11.198044     -0.228923      7.145975
  H      -8.076122     -0.127355      7.600374
  H      -6.133678      0.214741      8.688138
  H      -4.498346      1.787188      9.743454
  H      -7.472078      7.232171      7.416209
  H      -8.578447      5.874161      7.115125
  H      -8.258955      5.050495      4.843997
  H      -6.715074      3.906350      3.245286
  H      -4.815085      6.072751      7.266354
  H      -8.602013      3.544012      7.554018
  H      -1.946146     -4.264351      8.122170
  H      -3.647463     -4.763806      8.125811
  H      -2.384361     -5.919299      7.608450
  H      -1.963489     -5.987118      5.474198
  H      -0.711141     -6.193492      3.506446
  H      -0.600514     -5.811974      1.041532
  H      -2.839039     -2.036790     -0.246070
  H      -4.569455     -1.773228     -0.637829
  H      -5.789387      0.113809      0.273022
  H      -5.817488      2.133821      1.764695
  H      -1.846119     -0.836086      1.798113
  H      -4.093281     -3.524067      3.739763
  H      -4.706140     -6.450287     13.562300
  H      -6.047513     -5.284532     13.330172
  H      -6.379320     -7.027171     13.533327
  H      -6.495409     -4.784005     11.267619
  H      -5.692442     -7.661280      9.067833
  H      -5.867479     -7.481527      6.577086
  H      -7.518083     -3.083380      4.812075
  H      -5.782226     -3.122710      5.062188
  H      -8.502262     -0.961177      4.024573
  H      -8.145500      1.466763      3.536345
  H      -4.651739     -0.992507      5.934213
  H      -6.709108     -3.477209      9.372413
  N      -2.322304      3.900217      2.823759
  N      -1.851623      3.862871      1.618231
  H      -2.023833      3.039283      1.031835
  H      -1.654796      4.743168      1.140581
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.554695616352
  N      -3.163245      4.677110      5.412727
  Mo     -3.186885      3.056796      4.160841
  N      -4.153386      1.656813      5.406131
  C      -3.208990      1.002828      6.307210
  C      -2.240397      2.048123      6.813186
  N      -1.530740      2.737561      5.678934
  C      -1.019004      4.069853      6.135658
  C      -2.208622      4.969991      6.449033
  C      -0.401149      1.862046      5.175591
  C      -0.654879      1.417737      3.734601
  N      -2.082848      1.353989      3.611288
  H      -1.889143      6.026184      6.420675
  H      -2.616555      4.787350      7.460186
  H      -0.441834      4.488290      5.301049
  H      -0.352519      3.939835      7.003176
  H      -0.170237      0.444382      3.544944
  H      -0.220547      2.151272      3.029124
  H      -0.343008      0.987678      5.835739
  H       0.541380      2.416720      5.265122
  H      -3.736875      0.589819      7.182733
  H      -2.678695      0.162347      5.821771
  H      -2.809921      2.803637      7.365620
  H      -1.487064      1.617278      7.491242
  C     -10.362285     -0.136983      6.576505
  C      -9.562355      1.108930      6.892758
  O      -9.993202      2.236598      6.641862
  N      -8.366013      0.868503      7.527533
  C      -7.462153      1.799901      8.051695
  C      -6.282882      1.302391      8.636724
  C      -5.359364      2.167376      9.213735
  C      -5.617357      3.532763      9.222045
  F      -4.673734      4.357670      9.747120
  C      -6.772895      4.065587      8.640795
  C      -7.027982      5.543942      8.624383
  O      -6.812747      6.247120      9.597530
  C      -7.517398      6.139555      7.294431
  C      -6.652083      5.644903      6.165584
  C      -7.194122      5.039727      5.019504
  C      -6.350401      4.391672      4.123619
  N      -5.024692      4.363575      4.305590
  C      -4.484349      4.990122      5.393494
  C      -5.265369      5.666182      6.332918
  C      -7.684080      3.184443      8.040263
  C      -2.760433     -4.708489      7.692150
  C      -2.919251     -4.196553      6.278842
  O      -3.426025     -3.099969      6.033643
  N      -2.452468     -5.043492      5.300589
  C      -2.407232     -4.817858      3.910006
  C      -1.421713     -5.489092      3.165490
  C      -1.331252     -5.316174      1.788356
  C      -2.219210     -4.453704      1.157886
  F      -2.126671     -4.311546     -0.190339
  C      -3.226306     -3.784890      1.860693
  C      -4.251043     -2.903679      1.213763
  O      -5.414935     -2.933228      1.581585
  C      -3.783399     -1.862612      0.184126
  C      -3.774591     -0.542377      0.914361
  C      -4.901501      0.302504      0.865493
  C      -4.941941      1.430424      1.672741
  N      -3.938207      1.715516      2.510346
  C      -2.839076      0.901720      2.585473
  C      -2.706654     -0.221454      1.751202
  C      -3.315347     -3.986697      3.246779
  C      -5.704635     -6.525106     13.002204
  C      -5.576361     -6.747568     11.510994
  O      -4.999685     -7.724998     11.040027
  N      -6.155127     -5.761912     10.733628
  C      -6.199774     -5.676190      9.333123
  C      -5.930656     -6.771962      8.489005
  C      -6.004048     -6.611242      7.108993
  C      -6.336000     -5.377117      6.565318
  F      -6.400119     -5.291818      5.211873
  C      -6.610937     -4.261458      7.371107
  C      -6.929655     -2.884839      6.882565
  O      -7.331904     -2.036847      7.680360
  C      -6.740365     -2.569610      5.409939
  C      -6.622392     -1.104270      5.103262
  C      -7.625214     -0.401905      4.429363
  C      -7.405346      0.947647      4.159191
  N      -6.289953      1.604663      4.480230
  C      -5.305769      0.936777      5.124284
  C      -5.457041     -0.426611      5.461827
  C      -6.540284     -4.448226      8.761338
  H     -10.772024     -0.049085      5.562863
  H      -9.782298     -1.063625      6.665769
  H     -11.212659     -0.184928      7.273129
  H      -8.068073     -0.109954      7.584282
  H      -6.096375      0.226768      8.633940
  H      -4.438484      1.794328      9.663551
  H      -7.471961      7.232421      7.402802
  H      -8.568759      5.860601      7.124265
  H      -8.271505      5.017621      4.859126
  H      -6.739090      3.867397      3.253583
  H      -4.804911      6.099300      7.221652
  H      -8.588117      3.561365      7.569458
  H      -2.043220     -4.064859      8.221312
  H      -3.726318     -4.616737      8.205864
  H      -2.420763     -5.749962      7.753696
  H      -1.976889     -5.881757      5.623777
  H      -0.717813     -6.152907      3.671820
  H      -0.582737     -5.845031      1.198478
  H      -2.787888     -2.107583     -0.201751
  H      -4.506936     -1.846440     -0.641372
  H      -5.745119      0.065177      0.219523
  H      -5.791911      2.111058      1.674033
  H      -1.828780     -0.864431      1.823474
  H      -4.099438     -3.474771      3.796055
  H      -4.720529     -6.672270     13.465143
  H      -6.092914     -5.535015     13.273736
  H      -6.377460     -7.292339     13.411670
  H      -6.543301     -4.965651     11.231297
  H      -5.664498     -7.732400      8.921769
  H      -5.812340     -7.449684      6.438873
  H      -7.577102     -3.030239      4.858046
  H      -5.838760     -3.094046      5.067960
  H      -8.546882     -0.891210      4.114727
  H      -8.173189      1.535610      3.643960
  H      -4.659261     -0.984174      5.949171
  H      -6.752261     -3.580814      9.390084
  N      -2.345763      3.890538      2.775272
  N      -1.885334      3.837259      1.565916
  H      -2.058342      3.003613      0.993897
  H      -1.702401      4.711632      1.071652
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555063988442
  N      -3.163299      4.689181      5.416020
  Mo     -3.185238      3.080879      4.148729
  N      -4.125195      1.658188      5.387139
  C      -3.163733      1.010733      6.275605
  C      -2.201462      2.060320      6.782154
  N      -1.510205      2.763633      5.645580
  C      -1.005474      4.096380      6.108429
  C      -2.200133      4.981603      6.444447
  C      -0.379164      1.901046      5.120351
  C      -0.647471      1.464944      3.678911
  N      -2.076306      1.390419      3.577203
  H      -1.891567      6.041149      6.422760
  H      -2.594872      4.785181      7.458223
  H      -0.442171      4.528067      5.271105
  H      -0.327900      3.964243      6.966909
  H      -0.157917      0.496751      3.476000
  H      -0.229167      2.207075      2.972522
  H      -0.305925      1.022063      5.772625
  H       0.559988      2.462679      5.202533
  H      -3.678436      0.582099      7.151168
  H      -2.625032      0.184177      5.777971
  H      -2.772890      2.805317      7.346647
  H      -1.436899      1.631106      7.448371
  C     -10.281825     -0.190456      6.497547
  C      -9.499601      1.056070      6.852336
  O      -9.934199      2.184463      6.611290
  N      -8.307261      0.813248      7.493182
  C      -7.416094      1.742357      8.041143
  C      -6.238891      1.244322      8.629630
  C      -5.326713      2.106717      9.228351
  C      -5.593541      3.470221      9.253926
  F      -4.660716      4.293955      9.800314
  C      -6.747968      4.003264      8.670682
  C      -7.015196      5.479094      8.675238
  O      -6.810475      6.170188      9.659275
  C      -7.516945      6.085589      7.355374
  C      -6.654558      5.613680      6.213880
  C      -7.200961      5.019839      5.064011
  C      -6.359439      4.390027      4.153210
  N      -5.032021      4.371082      4.323322
  C      -4.487596      4.989865      5.413498
  C      -5.266232      5.647596      6.368054
  C      -7.647817      3.125286      8.049262
  C      -2.709561     -4.691416      7.687254
  C      -2.908712     -4.190576      6.275104
  O      -3.446232     -3.107491      6.034133
  N      -2.440052     -5.029865      5.290911
  C      -2.416064     -4.799294      3.900754
  C      -1.434378     -5.457762      3.139701
  C      -1.364749     -5.278608      1.762409
  C      -2.266935     -4.418860      1.148596
  F      -2.192560     -4.267792     -0.199830
  C      -3.267816     -3.759014      1.868932
  C      -4.303697     -2.876888      1.241371
  O      -5.462507     -2.913724      1.623475
  C      -3.855440     -1.837710      0.200314
  C      -3.831072     -0.515229      0.927191
  C      -4.963893      0.323962      0.911815
  C      -4.988869      1.448319      1.725092
  N      -3.962543      1.738231      2.533441
  C      -2.853635      0.934906      2.569474
  C      -2.739817     -0.187791      1.731603
  C      -3.338467     -3.971102      3.255001
  C      -5.892149     -6.453991     13.072422
  C      -5.702653     -6.691511     11.590087
  O      -5.113483     -7.677105     11.152801
  N      -6.258859     -5.719898     10.779193
  C      -6.257646     -5.655482      9.377158
  C      -5.956176     -6.762571      8.558944
  C      -5.983662     -6.622708      7.175167
  C      -6.300258     -5.398037      6.601942
  F      -6.325623     -5.336026      5.246181
  C      -6.604953     -4.270810      7.381328
  C      -6.912156     -2.902593      6.862113
  O      -7.336948     -2.044027      7.636969
  C      -6.673937     -2.605563      5.391740
  C      -6.552805     -1.143812      5.065091
  C      -7.548705     -0.460492      4.363018
  C      -7.339791      0.888715      4.083080
  N      -6.241408      1.563423      4.424197
  C      -5.262132      0.915613      5.095387
  C      -5.401008     -0.449129      5.439409
  C      -6.582703     -4.437291      8.775976
  H     -10.677104     -0.084713      5.479757
  H      -9.693679     -1.113052      6.575965
  H     -11.141741     -0.261743      7.180109
  H      -8.000992     -0.165017      7.534008
  H      -6.044810      0.170231      8.612141
  H      -4.407827      1.732703      9.681215
  H      -7.483618      7.177531      7.477043
  H      -8.566060      5.796419      7.187869
  H      -8.279378      4.991372      4.911898
  H      -6.751120      3.874338      3.279509
  H      -4.801646      6.074798      7.257534
  H      -8.549832      3.503661      7.575000
  H      -1.994693     -4.029803      8.196882
  H      -3.664838     -4.617612      8.222024
  H      -2.346799     -5.725356      7.746940
  H      -1.945481     -5.860119      5.606537
  H      -0.718130     -6.117966      3.633140
  H      -0.620087     -5.798742      1.159799
  H      -2.868042     -2.083432     -0.204890
  H      -4.595380     -1.823420     -0.610617
  H      -5.824440      0.082890      0.290066
  H      -5.841798      2.125321      1.751272
  H      -1.857016     -0.826345      1.778670
  H      -4.116162     -3.464199      3.818725
  H      -4.926902     -6.592391     13.575922
  H      -6.294192     -5.462423     13.317217
  H      -6.578359     -7.219209     13.462984
  H      -6.667201     -4.918408     11.251702
  H      -5.702189     -7.715497      9.014839
  H      -5.768562     -7.470794      6.524655
  H      -7.493268     -3.074868      4.821779
  H      -5.761313     -3.133234      5.084668
  H      -8.460613     -0.963465      4.039666
  H      -8.105385      1.462792      3.549625
  H      -4.606332     -0.992062      5.949842
  H      -6.818989     -3.561593      9.384365
  N      -2.364002      3.935358      2.763808
  N      -1.914747      3.898446      1.549759
  H      -2.087217      3.069599      0.970529
  H      -1.743040      4.779514      1.063165
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.554957368482
  N      -3.158489      4.657552      5.448785
  Mo     -3.170291      3.059245      4.169000
  N      -4.131203      1.632980      5.387170
  C      -3.185836      0.974176      6.283859
  C      -2.225963      2.017271      6.809117
  N      -1.516030      2.724723      5.686282
  C      -1.012066      4.052070      6.164529
  C      -2.207781      4.938982      6.491599
  C      -0.381344      1.861324      5.170793
  C      -0.630639      1.439069      3.721974
  N      -2.058110      1.371193      3.597868
  H      -1.895515      5.997609      6.481984
  H      -2.616124      4.735906      7.498792
  H      -0.436538      4.487362      5.337446
  H      -0.346042      3.911434      7.030727
  H      -0.141477      0.471184      3.516606
  H      -0.199383      2.186283      3.028848
  H      -0.321556      0.976782      5.816658
  H       0.558999      2.417939      5.271311
  H      -3.714986      0.543236      7.149918
  H      -2.644713      0.146844      5.788022
  H      -2.802251      2.762091      7.369283
  H      -1.472643      1.581665      7.483856
  C     -10.288736     -0.233405      6.472396
  C      -9.516798      1.017526      6.834102
  O      -9.933855      2.141995      6.547448
  N      -8.346109      0.782468      7.516688
  C      -7.464335      1.717501      8.070664
  C      -6.303005      1.222663      8.692254
  C      -5.396721      2.089624      9.292650
  C      -5.655303      3.454767      9.290001
  F      -4.728099      4.281628      9.840780
  C      -6.795280      3.985443      8.676983
  C      -7.056686      5.463216      8.664344
  O      -6.854647      6.161323      9.643921
  C      -7.532447      6.068438      7.333301
  C      -6.656208      5.591959      6.204624
  C      -7.189248      5.007890      5.043383
  C      -6.337862      4.381747      4.139407
  N      -5.013258      4.355905      4.328340
  C      -4.481362      4.964035      5.430424
  C      -5.270281      5.618071      6.379015
  C      -7.687538      3.102350      8.050722
  C      -2.789534     -4.723173      7.616925
  C      -2.956723     -4.206176      6.206456
  O      -3.458455     -3.105196      5.968124
  N      -2.491452     -5.048222      5.222364
  C      -2.440646     -4.808970      3.833983
  C      -1.457424     -5.478122      3.084483
  C      -1.364727     -5.293429      1.709242
  C      -2.245605     -4.418261      1.085893
  F      -2.152889     -4.270247     -0.261780
  C      -3.247425     -3.746912      1.794757
  C      -4.265563     -2.848747      1.160211
  O      -5.428614     -2.875614      1.530337
  C      -3.794698     -1.796521      0.142676
  C      -3.775613     -0.486611      0.891004
  C      -4.902178      0.360557      0.866487
  C      -4.934339      1.473821      1.694427
  N      -3.921866      1.744683      2.526268
  C      -2.819822      0.932715      2.571551
  C      -2.697476     -0.178681      1.720084
  C      -3.341432     -3.965410      3.178154
  C      -5.694445     -6.302256     13.104530
  C      -5.580902     -6.579802     11.621421
  O      -5.043238     -7.593617     11.182314
  N      -6.150310     -5.613589     10.813179
  C      -6.217332     -5.584318      9.411490
  C      -5.981610     -6.718113      8.608617
  C      -6.077764     -6.612813      7.224905
  C      -6.396484     -5.396081      6.635925
  F      -6.494616     -5.371287      5.282375
  C      -6.636260     -4.242222      7.400014
  C      -6.940419     -2.878889      6.865793
  O      -7.307345     -1.995343      7.642425
  C      -6.720172     -2.598450      5.390768
  C      -6.585546     -1.140489      5.059277
  C      -7.580999     -0.444271      4.368950
  C      -7.358078      0.902691      4.088664
  N      -6.249192      1.563585      4.423241
  C      -5.272173      0.902420      5.084759
  C      -5.423102     -0.460610      5.424816
  C      -6.546785     -4.374861      8.795613
  H     -10.641820     -0.147111      5.437346
  H      -9.707546     -1.155785      6.593198
  H     -11.175596     -0.288614      7.121169
  H      -8.048129     -0.196463      7.588261
  H      -6.114417      0.147370      8.695198
  H      -4.488985      1.717787      9.769246
  H      -7.493579      7.160315      7.453680
  H      -8.580896      5.787254      7.149772
  H      -8.265440      4.986866      4.875048
  H      -6.719276      3.875141      3.255843
  H      -4.816318      6.037627      7.277579
  H      -8.578222      3.477418      7.554180
  H      -2.067415     -4.082035      8.142510
  H      -3.750933     -4.633495      8.139151
  H      -2.449294     -5.764695      7.671696
  H      -2.017044     -5.889403      5.539284
  H      -0.758724     -6.151613      3.585196
  H      -0.619872     -5.822621      1.114959
  H      -2.802831     -2.040769     -0.251531
  H      -4.522563     -1.764855     -0.678625
  H      -5.752289      0.134658      0.224970
  H      -5.782549      2.156838      1.713557
  H      -1.819578     -0.823446      1.773663
  H      -4.122202     -3.453416      3.731290
  H      -4.710349     -6.453530     13.566064
  H      -6.059730     -5.295086     13.343025
  H      -6.380315     -7.040004     13.545419
  H      -6.515291     -4.790474     11.283952
  H      -5.725572     -7.664887      9.076138
  H      -5.916183     -7.482294      6.587162
  H      -7.554071     -3.060211      4.835711
  H      -5.818465     -3.138070      5.075717
  H      -8.502226     -0.935386      4.054466
  H      -8.121887      1.487376      3.563807
  H      -4.632263     -1.013298      5.930092
  H      -6.733119     -3.479167      9.392120
  N      -2.328558      3.920466      2.800711
  N      -1.864623      3.891435      1.592128
  H      -2.032423      3.067561      1.004639
  H      -1.683942      4.775529      1.114603
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555095258848
  N      -3.159555      4.664689      5.439817
  Mo     -3.182957      3.055966      4.173139
  N      -4.158279      1.646945      5.401069
  C      -3.219617      0.986378      6.303407
  C      -2.251998      2.025849      6.822615
  N      -1.534241      2.719821      5.696027
  C      -1.020227      4.046557      6.165132
  C      -2.208898      4.946066      6.482625
  C      -0.404998      1.845076      5.188160
  C      -0.656438      1.412837      3.742401
  N      -2.084328      1.353126      3.618385
  H      -1.887293      6.001815      6.465339
  H      -2.621247      4.754501      7.490473
  H      -0.439351      4.470637      5.335958
  H      -0.357114      3.907212      7.033804
  H      -0.173590      0.440004      3.545615
  H      -0.219998      2.151186      3.043098
  H      -0.351102      0.965470      5.841191
  H       0.538823      2.396427      5.284738
  H      -3.753518      0.566043      7.171958
  H      -2.685084      0.150165      5.814030
  H      -2.823065      2.779443      7.376456
  H      -1.503541      1.588984      7.502009
  C     -10.296010     -0.173065      6.499279
  C      -9.519538      1.080167      6.843472
  O      -9.950660      2.203683      6.574058
  N      -8.335501      0.848630      7.503792
  C      -7.448665      1.785850      8.045921
  C      -6.274456      1.294626      8.646052
  C      -5.362528      2.163992      9.234405
  C      -5.627987      3.527878      9.241255
  F      -4.694513      4.357535      9.776810
  C      -6.780149      4.054930      8.648089
  C      -7.046319      5.531695      8.636682
  O      -6.829235      6.233534      9.610386
  C      -7.520719      6.133562      7.303844
  C      -6.649007      5.641458      6.178815
  C      -7.185734      5.051080      5.022448
  C      -6.338781      4.407865      4.126173
  N      -5.014734      4.370782      4.317898
  C      -4.479266      4.983417      5.415772
  C      -5.263624      5.653539      6.356662
  C      -7.678368      3.169498      8.033918
  C      -2.791960     -4.685275      7.694437
  C      -2.960846     -4.181068      6.279599
  O      -3.471328     -3.086164      6.031710
  N      -2.490152     -5.029151      5.303361
  C      -2.443237     -4.805591      3.912123
  C      -1.454713     -5.474866      3.169778
  C      -1.363366     -5.304036      1.792576
  C      -2.251882     -4.443554      1.159731
  F      -2.159961     -4.308879     -0.189371
  C      -3.260260     -3.774254      1.861030
  C      -4.285180     -2.890869      1.216816
  O      -5.448199     -2.922173      1.586931
  C      -3.820982     -1.844050      0.191052
  C      -3.805084     -0.529029      0.930217
  C      -4.934131      0.314367      0.901969
  C      -4.967224      1.434255      1.720704
  N      -3.952601      1.715674      2.546399
  C      -2.848028      0.907245      2.596032
  C      -2.726207     -0.211901      1.754688
  C      -3.352277     -3.978215      3.246663
  C      -5.647230     -6.438446     13.009945
  C      -5.531814     -6.684529     11.521469
  O      -4.969543     -7.675371     11.061280
  N      -6.116468     -5.710757     10.733388
  C      -6.179252     -5.650737      9.332419
  C      -5.922503     -6.762130      8.505023
  C      -6.016405     -6.627252      7.123663
  C      -6.354279     -5.403086      6.561361
  F      -6.446010     -5.347872      5.208206
  C      -6.614182     -4.270831      7.350275
  C      -6.932601     -2.900354      6.844309
  O      -7.323758     -2.040544      7.635563
  C      -6.724496     -2.592473      5.373534
  C      -6.605460     -1.128565      5.063502
  C      -7.603991     -0.432588      4.377035
  C      -7.386020      0.916660      4.103393
  N      -6.278687      1.579586      4.439418
  C      -5.300806      0.919084      5.100386
  C      -5.448164     -0.444806      5.436574
  C      -6.526075     -4.433080      8.742780
  H     -10.676746     -0.085856      5.474238
  H      -9.708211     -1.093338      6.602534
  H     -11.165315     -0.233379      7.171092
  H      -8.031461     -0.128418      7.566658
  H      -6.080536      0.220307      8.641875
  H      -4.444808      1.794996      9.693776
  H      -7.472421      7.225808      7.417087
  H      -8.571640      5.859596      7.123764
  H      -8.261851      5.038133      4.852782
  H      -6.723481      3.896795      3.246547
  H      -4.807432      6.076100      7.252683
  H      -8.578401      3.541769      7.552789
  H      -2.073195     -4.036352      8.215115
  H      -3.754321     -4.595475      8.215317
  H      -2.446786     -5.724630      7.758157
  H      -2.009171     -5.863336      5.628659
  H      -0.749846     -6.136368      3.677840
  H      -0.613624     -5.832748      1.204135
  H      -2.828764     -2.087318     -0.203172
  H      -4.550364     -1.821021     -0.629183
  H      -5.785357      0.080718      0.264704
  H      -5.818056      2.113924      1.737772
  H      -1.846790     -0.854303      1.811579
  H      -4.138523     -3.468561      3.793690
  H      -4.659445     -6.579822     13.466792
  H      -6.031469     -5.443493     13.269063
  H      -6.317769     -7.197972     13.437181
  H      -6.496715     -4.904721     11.221331
  H      -5.652072     -7.714898      8.951869
  H      -5.837926     -7.479135      6.466925
  H      -7.555155     -3.055216      4.814106
  H      -5.818165     -3.116709      5.046419
  H      -8.520920     -0.926703      4.055379
  H      -8.150722      1.500318      3.578497
  H      -4.654644     -0.997351      5.937163
  H      -6.727217     -3.553801      9.358469
  N      -2.330223      3.898416      2.799924
  N      -1.864101      3.854960      1.592621
  H      -2.038318      3.027724      1.011745
  H      -1.674821      4.733284      1.107927
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.554946037149
  N      -3.168044      4.686089      5.420544
  Mo     -3.191342      3.077253      4.154038
  N      -4.127511      1.655397      5.397140
  C      -3.166078      1.009333      6.286451
  C      -2.203972      2.061457      6.789264
  N      -1.513686      2.762557      5.650113
  C      -1.008684      4.096180      6.109713
  C      -2.203520      4.980625      6.446931
  C      -0.383171      1.899568      5.125243
  C      -0.651325      1.464631      3.683402
  N      -2.080131      1.389797      3.578816
  H      -1.896404      6.040561      6.423860
  H      -2.596213      4.784330      7.461635
  H      -0.447384      4.527081      5.270648
  H      -0.329426      3.965636      6.967166
  H      -0.160852      0.497334      3.478444
  H      -0.232822      2.208318      2.978779
  H      -0.309996      1.020811      5.777654
  H       0.556023      2.461068      5.207492
  H      -3.681090      0.582418      7.162895
  H      -2.627408      0.180439      5.790317
  H      -2.775785      2.808122      7.351441
  H      -1.438819      1.635185      7.456659
  C     -10.290997     -0.184595      6.489081
  C      -9.504852      1.060148      6.842002
  O      -9.941291      2.189611      6.609146
  N      -8.312726      0.814277      7.482160
  C      -7.420715      1.740198      8.034533
  C      -6.241895      1.238537      8.616677
  C      -5.328080      2.097044      9.218327
  C      -5.594172      3.460494      9.253069
  F      -4.658427      4.280697      9.799275
  C      -6.749241      3.997701      8.674878
  C      -7.012112      5.474659      8.680823
  O      -6.812045      6.163644      9.667280
  C      -7.518278      6.082895      7.363107
  C      -6.658160      5.613050      6.219659
  C      -7.205926      5.017993      5.070887
  C      -6.365293      4.386969      4.160153
  N      -5.037825      4.367513      4.329575
  C      -4.492412      4.986758      5.418817
  C      -5.270043      5.645486      6.373299
  C      -7.651592      3.123309      8.051452
  C      -2.689282     -4.743493      7.622468
  C      -2.886944     -4.224518      6.216919
  O      -3.416497     -3.134058      5.989837
  N      -2.424144     -5.056058      5.222898
  C      -2.398805     -4.810582      3.835079
  C      -1.413308     -5.456698      3.068376
  C      -1.340962     -5.260046      1.693635
  C      -2.245563     -4.396600      1.088130
  F      -2.168172     -4.229336     -0.258197
  C      -3.251248     -3.750585      1.813909
  C      -4.287688     -2.861140      1.197892
  O      -5.448239     -2.909685      1.573439
  C      -3.841395     -1.811899      0.166695
  C      -3.821653     -0.496887      0.906149
  C      -4.954629      0.341867      0.891634
  C      -4.981812      1.462343      1.709834
  N      -3.959820      1.746178      2.525669
  C      -2.853242      0.939705      2.565360
  C      -2.734742     -0.176150      1.718947
  C      -3.323962     -3.980125      3.196820
  C      -5.968048     -6.425438     13.136208
  C      -5.751388     -6.667712     11.658401
  O      -5.151138     -7.652865     11.235430
  N      -6.295260     -5.700281     10.834087
  C      -6.270401     -5.641029      9.431921
  C      -5.950631     -6.749727      8.622720
  C      -5.956751     -6.615002      7.238182
  C      -6.270989     -5.394139      6.655309
  F      -6.273913     -5.335812      5.299244
  C      -6.592627     -4.265613      7.425498
  C      -6.894401     -2.900745      6.895863
  O      -7.344165     -2.042913      7.657452
  C      -6.651503     -2.614841      5.425065
  C      -6.540714     -1.155089      5.090444
  C      -7.540984     -0.481324      4.384999
  C      -7.340129      0.868028      4.098503
  N      -6.245262      1.549972      4.436520
  C      -5.262587      0.909707      5.110328
  C      -5.393338     -0.452790      5.460672
  C      -6.590626     -4.426462      8.820987
  H     -10.691902     -0.076097      5.473897
  H      -9.703381     -1.107933      6.562150
  H     -11.146654     -0.256896      7.177027
  H      -8.007609     -0.163482      7.519062
  H      -6.047620      0.164549      8.591636
  H      -4.407939      1.719685      9.665864
  H      -7.485511      7.174707      7.485794
  H      -8.567535      5.793179      7.197483
  H      -8.284525      4.988418      4.920314
  H      -6.757967      3.869997      3.287495
  H      -4.804729      6.072582      7.262431
  H      -8.554101      3.504663      7.581214
  H      -1.963316     -4.096593      8.135715
  H      -3.641115     -4.664379      8.163077
  H      -2.337489     -5.781679      7.668079
  H      -1.929172     -5.889305      5.529285
  H      -0.695018     -6.119409      3.555593
  H      -0.592540     -5.769167      1.086435
  H      -2.852891     -2.051194     -0.239948
  H      -4.580924     -1.791651     -0.644503
  H      -5.812284      0.105090      0.264259
  H      -5.834511      2.139459      1.736134
  H      -1.852028     -0.814865      1.765188
  H      -4.106861     -3.485783      3.763473
  H      -5.011419     -6.557501     13.657549
  H      -6.378774     -5.434812     13.370100
  H      -6.657783     -7.192334     13.517197
  H      -6.715030     -4.898776     11.296423
  H      -5.699100     -7.699650      9.086237
  H      -5.727273     -7.464483      6.594340
  H      -7.464761     -3.094673      4.854874
  H      -5.732704     -3.137114      5.128193
  H      -8.449498     -0.991105      4.063902
  H      -8.108884      1.435189      3.561957
  H      -4.594989     -0.989566      5.971125
  H      -6.840236     -3.549578      9.422192
  N      -2.374950      3.930952      2.765886
  N      -1.929788      3.893774      1.550337
  H      -2.103629      3.064656      0.972066
  H      -1.758428      4.774536      1.063288
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555170475154
  N      -3.163167      4.676919      5.419561
  Mo     -3.184409      3.068780      4.152223
  N      -4.133137      1.650439      5.389015
  C      -3.178511      0.998048      6.280939
  C      -2.214875      2.045621      6.790938
  N      -1.516289      2.747379      5.657288
  C      -1.010081      4.079031      6.121506
  C      -2.203855      4.967447      6.451950
  C      -0.384860      1.882517      5.137332
  C      -0.647174      1.448514      3.694199
  N      -2.075628      1.377145      3.584448
  H      -1.892848      6.026297      6.431404
  H      -2.603323      4.771927      7.464138
  H      -0.442143      4.508828      5.286348
  H      -0.336504      3.945624      6.982993
  H      -0.158305      0.479859      3.491867
  H      -0.223901      2.190921      2.991063
  H      -0.316873      1.003190      5.789560
  H       0.555174      2.441874      5.224464
  H      -3.699064      0.571788      7.154390
  H      -2.640909      0.168396      5.785287
  H      -2.786826      2.792889      7.352085
  H      -1.454615      1.615076      7.461193
  C     -10.271050     -0.202478      6.506058
  C      -9.492630      1.048206      6.854955
  O      -9.921946      2.173468      6.590396
  N      -8.309756      0.812773      7.515764
  C      -7.423623      1.747758      8.062268
  C      -6.251065      1.255070      8.664407
  C      -5.341544      2.122904      9.258897
  C      -5.606797      3.486821      9.268118
  F      -4.675887      4.315164      9.810284
  C      -6.757158      4.015142      8.672631
  C      -7.023469      5.491702      8.663157
  O      -6.821202      6.190605      9.642141
  C      -7.519902      6.090586      7.337142
  C      -6.654708      5.612982      6.200592
  C      -7.198191      5.018418      5.049538
  C      -6.354562      4.386038      4.142604
  N      -5.027986      4.363918      4.318435
  C      -4.486469      4.981949      5.410370
  C      -5.267264      5.642691      6.360937
  C      -7.653919      3.131232      8.054379
  C      -2.740915     -4.688258      7.686306
  C      -2.931009     -4.186602      6.273292
  O      -3.464808     -3.101882      6.029918
  N      -2.454615     -5.025917      5.292369
  C      -2.416928     -4.795412      3.902133
  C      -1.422582     -5.447673      3.152339
  C      -1.338880     -5.268364      1.775880
  C      -2.240287     -4.415142      1.151526
  F      -2.152295     -4.266902     -0.196397
  C      -3.253717     -3.762014      1.860312
  C      -4.287838     -2.883750      1.224169
  O      -5.448877     -2.923256      1.599354
  C      -3.835803     -1.841077      0.188539
  C      -3.815548     -0.521371      0.919796
  C      -4.947172      0.319044      0.898538
  C      -4.974576      1.443460      1.711385
  N      -3.953300      1.730643      2.526920
  C      -2.847021      0.924157      2.571101
  C      -2.729088     -0.196927      1.731653
  C      -3.338363     -3.975039      3.245386
  C      -5.806216     -6.436887     13.051233
  C      -5.652786     -6.681713     11.565968
  O      -5.085608     -7.675962     11.119354
  N      -6.213878     -5.705369     10.764049
  C      -6.243210     -5.645172      9.362077
  C      -5.970788     -6.757385      8.540600
  C      -6.030314     -6.621600      7.157442
  C      -6.349966     -5.396032      6.587636
  F      -6.408193     -5.338721      5.232743
  C      -6.625772     -4.263545      7.370399
  C      -6.931815     -2.893816      6.855377
  O      -7.329750     -2.029458      7.638351
  C      -6.704453     -2.593986      5.385157
  C      -6.578838     -1.131889      5.066862
  C      -7.576996     -0.438601      4.377514
  C      -7.361588      0.910710      4.102443
  N      -6.255583      1.575655      4.437960
  C      -5.275692      0.917442      5.098455
  C      -5.420665     -0.446906      5.436991
  C      -6.571202     -4.426004      8.764650
  H     -10.651321     -0.110741      5.481253
  H      -9.684672     -1.124082      6.606001
  H     -11.140419     -0.263991      7.177595
  H      -8.006688     -0.165095      7.575350
  H      -6.057326      0.180726      8.658686
  H      -4.425781      1.752560      9.721100
  H      -7.485759      7.183135      7.452758
  H      -8.568890      5.802365      7.167638
  H      -8.276062      4.992141      4.893190
  H      -6.744037      3.869902      3.268035
  H      -4.805333      6.069276      7.252086
  H      -8.552756      3.505007      7.571301
  H      -2.025079     -4.029478      8.198629
  H      -3.697972     -4.611321      8.217887
  H      -2.380633     -5.722797      7.746445
  H      -1.958404     -5.853323      5.612340
  H      -0.707141     -6.102599      3.654046
  H      -0.584272     -5.783617      1.181642
  H      -2.846572     -2.084443     -0.213430
  H      -4.572665     -1.824471     -0.625119
  H      -5.804200      0.079885      0.271206
  H      -5.826645      2.121518      1.733121
  H      -1.847400     -0.836682      1.782965
  H      -4.128049     -3.476420      3.798831
  H      -4.831464     -6.583503     13.533663
  H      -6.192295     -5.440337     13.301368
  H      -6.491438     -7.193586     13.459764
  H      -6.602917     -4.898014     11.242803
  H      -5.714232     -7.711085      8.993529
  H      -5.838716     -7.473808      6.504876
  H      -7.531592     -3.056071      4.820348
  H      -5.796545     -3.124225      5.070137
  H      -8.494066     -0.934185      4.058167
  H      -8.127339      1.492502      3.577382
  H      -4.625748     -0.998189      5.937309
  H      -6.785103     -3.546411      9.375615
  N      -2.356971      3.920423      2.769329
  N      -1.904777      3.882446      1.556491
  H      -2.077350      3.053868      0.977016
  H      -1.728739      4.762932      1.070599
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555021527983
  N      -3.154693      4.662810      5.452283
  Mo     -3.175114      3.059742      4.178442
  N      -4.142354      1.642302      5.402732
  C      -3.199701      0.982844      6.301862
  C      -2.234575      2.023638      6.822315
  N      -1.521766      2.723318      5.696294
  C      -1.011232      4.049895      6.169471
  C      -2.202651      4.943206      6.494108
  C      -0.391055      1.853809      5.182380
  C      -0.644130      1.427193      3.735217
  N      -2.072042      1.363184      3.614049
  H      -1.885460      6.000341      6.480958
  H      -2.611686      4.745246      7.502051
  H      -0.434247      4.479665      5.340520
  H      -0.345327      3.909285      7.035783
  H      -0.158436      0.456949      3.532758
  H      -0.211738      2.170353      3.038486
  H      -0.333324      0.971630      5.831647
  H       0.551376      2.407475      5.279344
  H      -3.730556      0.558071      7.170047
  H      -2.662688      0.150520      5.809269
  H      -2.806983      2.773573      7.379644
  H      -1.483068      1.587217      7.498610
  C     -10.338917     -0.183277      6.458195
  C      -9.554365      1.060056      6.819448
  O      -9.978811      2.189959      6.566703
  N      -8.367215      0.811792      7.467942
  C      -7.471476      1.736403      8.017043
  C      -6.295672      1.231029      8.602189
  C      -5.376026      2.087440      9.197642
  C      -5.634683      3.452393      9.225751
  F      -4.693925      4.269725      9.767415
  C      -6.788015      3.993482      8.647737
  C      -7.047708      5.471530      8.659508
  O      -6.820939      6.158305      9.641688
  C      -7.519309      6.095458      7.335846
  C      -6.647199      5.618870      6.204333
  C      -7.183116      5.036982      5.043286
  C      -6.335052      4.402339      4.141986
  N      -5.010692      4.368131      4.332234
  C      -4.475919      4.975781      5.433095
  C      -5.261486      5.636054      6.379842
  C      -7.694392      3.121208      8.026740
  C      -2.803014     -4.729513      7.626888
  C      -2.968434     -4.213560      6.215917
  O      -3.482031     -3.118462      5.975525
  N      -2.490673     -5.050654      5.233805
  C      -2.436398     -4.810942      3.845662
  C      -1.443509     -5.470086      3.100109
  C      -1.346957     -5.283808      1.725274
  C      -2.234003     -4.417323      1.098426
  F      -2.137468     -4.268682     -0.248874
  C      -3.245583     -3.756478      1.803300
  C      -4.270550     -2.868177      1.165814
  O      -5.433017     -2.901714      1.537314
  C      -3.805252     -1.806047      0.156355
  C      -3.793645     -0.500900      0.913239
  C      -4.925875      0.338714      0.896798
  C      -4.961421      1.449101      1.728296
  N      -3.944911      1.726618      2.552993
  C      -2.837147      0.921985      2.590985
  C      -2.714255     -0.189271      1.739298
  C      -3.342886     -3.976446      3.186091
  C      -5.680990     -6.347944     13.094028
  C      -5.557266     -6.612022     11.609321
  O      -4.995686     -7.610133     11.164235
  N      -6.136818     -5.647485     10.806286
  C      -6.193636     -5.605630      9.404443
  C      -5.937752     -6.728763      8.592829
  C      -6.025693     -6.611761      7.209487
  C      -6.356477     -5.393853      6.629654
  F      -6.444506     -5.356986      5.275655
  C      -6.614968     -4.250144      7.402527
  C      -6.927255     -2.885212      6.877729
  O      -7.315950     -2.013537      7.657258
  C      -6.713152     -2.595919      5.403853
  C      -6.588930     -1.135868      5.077685
  C      -7.585907     -0.444176      4.384797
  C      -7.366960      0.903151      4.102469
  N      -6.260231      1.567961      4.436669
  C      -5.282809      0.911070      5.101910
  C      -5.430575     -0.451041      5.445775
  C      -6.533331     -4.394528      8.797412
  H     -10.721184     -0.078518      5.435344
  H      -9.756255     -1.108357      6.546493
  H     -11.207102     -0.248342      7.130933
  H      -8.068954     -0.168233      7.514433
  H      -6.106883      0.155928      8.581206
  H      -4.457353      1.707474      9.646106
  H      -7.469524      7.185797      7.465777
  H      -8.570452      5.825768      7.150727
  H      -8.259400      5.021157      4.874938
  H      -6.719020      3.895921      3.259416
  H      -4.805665      6.053708      7.278366
  H      -8.595864      3.504676      7.557030
  H      -2.077130     -4.091269      8.151116
  H      -3.763550     -4.633932      8.149665
  H      -2.467406     -5.772471      7.682691
  H      -2.008834     -5.886851      5.552808
  H      -0.740261     -6.136864      3.603460
  H      -0.594581     -5.805504      1.133885
  H      -2.811711     -2.041904     -0.238727
  H      -4.532612     -1.773197     -0.665306
  H      -5.777482      0.109226      0.258545
  H      -5.814721      2.125463      1.754763
  H      -1.831933     -0.828479      1.786560
  H      -4.132018     -3.473797      3.735650
  H      -4.696608     -6.487583     13.558638
  H      -6.063038     -5.348538     13.338893
  H      -6.357143     -7.099760     13.526059
  H      -6.517465     -4.834446     11.282153
  H      -5.672502     -7.676510      9.053232
  H      -5.848162     -7.472966      6.564774
  H      -7.543923     -3.062095      4.847618
  H      -5.807440     -3.126768      5.085990
  H      -8.503567     -0.939563      4.067028
  H      -8.131217      1.484059      3.573977
  H      -4.638684     -1.000366      5.952720
  H      -6.733697     -3.506488      9.400715
  N      -2.328262      3.911067      2.807018
  N      -1.864711      3.874081      1.598507
  H      -2.036488      3.048126      1.015057
  H      -1.680462      4.755039      1.116597
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555193470374
  N      -3.162768      4.671874      5.435006
  Mo     -3.183761      3.064141      4.166906
  N      -4.145308      1.648891      5.398078
  C      -3.199205      0.993755      6.296799
  C      -2.234533      2.037976      6.811601
  N      -1.525859      2.735656      5.681590
  C      -1.016469      4.064789      6.149071
  C      -2.208530      4.957437      6.473456
  C      -0.394935      1.866103      5.168400
  C      -0.650429      1.433583      3.723560
  N      -2.078504      1.368183      3.604509
  H      -1.893155      6.015047      6.455844
  H      -2.614797      4.762365      7.483060
  H      -0.442178      4.492664      5.317280
  H      -0.348310      3.928130      7.014268
  H      -0.164319      0.462987      3.523808
  H      -0.219670      2.174479      3.023429
  H      -0.334150      0.986661      5.821081
  H       0.546751      2.421768      5.261104
  H      -3.727213      0.570869      7.167557
  H      -2.662032      0.160718      5.805573
  H      -2.807003      2.788462      7.368075
  H      -1.480409      1.605101      7.487230
  C     -10.276454     -0.196614      6.482788
  C      -9.502658      1.055138      6.838207
  O      -9.932310      2.179779      6.571285
  N      -8.321903      0.820903      7.503218
  C      -7.437944      1.756331      8.052594
  C      -6.266083      1.263582      8.655949
  C      -5.357058      2.131233      9.251201
  C      -5.622302      3.495131      9.260394
  F      -4.691154      4.323325      9.802308
  C      -6.772326      4.023716      8.664471
  C      -7.038662      5.500448      8.656035
  O      -6.830419      6.199007      9.634011
  C      -7.524213      6.103477      7.327738
  C      -6.654759      5.622317      6.196044
  C      -7.193735      5.032400      5.040448
  C      -6.347345      4.397407      4.137854
  N      -5.022065      4.368465      4.322330
  C      -4.484741      4.982102      5.418687
  C      -5.268371      5.644570      6.365611
  C      -7.668327      3.139911      8.044794
  C      -2.761229     -4.703436      7.660547
  C      -2.940217     -4.195950      6.248254
  O      -3.450907     -3.099714      6.006399
  N      -2.478130     -5.042109      5.266403
  C      -2.438322     -4.811837      3.876178
  C      -1.454938     -5.478627      3.124677
  C      -1.369695     -5.298822      1.748301
  C      -2.258875     -4.431586      1.125549
  F      -2.172002     -4.286009     -0.222722
  C      -3.262304     -3.764815      1.836052
  C      -4.286853     -2.873247      1.202637
  O      -5.449849     -2.907560      1.572255
  C      -3.823320     -1.825561      0.177293
  C      -3.804961     -0.511257      0.917932
  C      -4.934038      0.332472      0.893636
  C      -4.963942      1.452488      1.712373
  N      -3.947384      1.732628      2.536202
  C      -2.844220      0.922258      2.583960
  C      -2.723818     -0.195096      1.739909
  C      -3.348484     -3.978010      3.220735
  C      -5.749884     -6.406705     13.063571
  C      -5.601271     -6.655583     11.578500
  O      -5.028186     -7.646829     11.132714
  N      -6.175108     -5.687402     10.775712
  C      -6.212327     -5.633541      9.373638
  C      -5.936923     -6.747658      8.555884
  C      -6.005145     -6.618778      7.172481
  C      -6.335568     -5.397895      6.598751
  F      -6.402439     -5.348098      5.243988
  C      -6.613158     -4.263141      7.377810
  C      -6.925348     -2.896071      6.859124
  O      -7.333328     -2.033189      7.638588
  C      -6.702084     -2.599034      5.388045
  C      -6.582947     -1.137065      5.067824
  C      -7.579781     -0.448284      4.371976
  C      -7.365671      0.900618      4.093558
  N      -6.262592      1.568939      4.432445
  C      -5.284954      0.914912      5.100259
  C      -5.428923     -0.448113      5.442259
  C      -6.551104     -4.419234      8.772439
  H     -10.649041     -0.104900      5.455133
  H      -9.689448     -1.117357      6.586700
  H     -11.150945     -0.259745      7.147491
  H      -8.017949     -0.156601      7.563253
  H      -6.071792      0.189342      8.649038
  H      -4.441502      1.760774      9.713674
  H      -7.484230      7.195652      7.444863
  H      -8.573804      5.821638      7.151689
  H      -8.270651      5.012392      4.876713
  H      -6.733538      3.885824      3.259229
  H      -4.810152      6.067612      7.260370
  H      -8.566557      3.513614      7.560959
  H      -2.029505     -4.062681      8.173344
  H      -3.716321     -4.604144      8.192479
  H      -2.426223     -5.746510      7.719406
  H      -1.996229     -5.878216      5.585586
  H      -0.749084     -6.145006      3.624912
  H      -0.623792     -5.825173      1.152838
  H      -2.831884     -2.069499     -0.218609
  H      -4.553761     -1.800851     -0.641961
  H      -5.787109      0.099601      0.258581
  H      -5.814168      2.132909      1.731613
  H      -1.844324     -0.837649      1.793891
  H      -4.130868     -3.469728      3.775017
  H      -4.771562     -6.542802     13.541863
  H      -6.143678     -5.412728     13.311892
  H      -6.426337     -7.167992     13.478151
  H      -6.567906     -4.881137     11.253221
  H      -5.671854     -7.697621      9.011790
  H      -5.811930     -7.472839      6.522800
  H      -7.526705     -3.067053      4.824317
  H      -5.791383     -3.124232      5.074124
  H      -8.493945     -0.946934      4.049336
  H      -8.130234      1.479369      3.563216
  H      -4.635856     -0.995655      5.949283
  H      -6.766239     -3.537955      9.380544
  N      -2.343475      3.912220      2.789548
  N      -1.883686      3.871896      1.579608
  H      -2.057494      3.044479      0.998880
  H      -1.700545      4.751511      1.094816
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555030152879
  N      -3.149157      4.674693      5.423272
  Mo     -3.174075      3.070736      4.150335
  N      -4.124616      1.650616      5.383130
  C      -3.169687      0.990739      6.269256
  C      -2.202511      2.033517      6.782836
  N      -1.504906      2.740930      5.651831
  C      -0.996849      4.069924      6.122105
  C      -2.189199      4.958604      6.457012
  C      -0.374587      1.877831      5.126253
  C      -0.640819      1.447050      3.682837
  N      -2.069626      1.377625      3.577350
  H      -1.876485      6.017043      6.441464
  H      -2.588883      4.758999      7.468269
  H      -0.428709      4.502864      5.288713
  H      -0.323070      3.931619      6.982645
  H      -0.153887      0.477932      3.478052
  H      -0.218387      2.189898      2.979689
  H      -0.304598      0.996902      5.776171
  H       0.565548      2.437179      5.212260
  H      -3.689276      0.561571      7.141820
  H      -2.635636      0.162076      5.768213
  H      -2.771889      2.778480      7.349548
  H      -1.441650      1.597666      7.448986
  C     -10.338359     -0.173524      6.460574
  C      -9.538447      1.061364      6.817219
  O      -9.957371      2.195962      6.577039
  N      -8.354622      0.801195      7.466874
  C      -7.454423      1.716974      8.022907
  C      -6.286635      1.200940      8.614622
  C      -5.365639      2.048346      9.220860
  C      -5.613991      3.415219      9.251334
  F      -4.671815      4.223622      9.804099
  C      -6.758252      3.966722      8.665041
  C      -7.005108      5.446691      8.675082
  O      -6.803995      6.128531      9.666297
  C      -7.502903      6.067270      7.359636
  C      -6.639735      5.604251      6.215565
  C      -7.184736      5.018715      5.060639
  C      -6.342317      4.392152      4.148574
  N      -5.015502      4.368307      4.322834
  C      -4.472444      4.979978      5.417601
  C      -5.251997      5.634360      6.373505
  C      -7.667227      3.103201      8.035863
  C      -2.749135     -4.636125      7.732396
  C      -2.940014     -4.147017      6.315135
  O      -3.478205     -3.066548      6.062423
  N      -2.463430     -4.994183      5.341283
  C      -2.429300     -4.777092      3.948874
  C      -1.438639     -5.438680      3.202270
  C      -1.358078     -5.271992      1.823949
  C      -2.259348     -4.422617      1.194229
  F      -2.173796     -4.283555     -0.154779
  C      -3.269527     -3.761416      1.899713
  C      -4.302961     -2.887231      1.257235
  O      -5.463507     -2.920694      1.634368
  C      -3.849539     -1.856673      0.210141
  C      -3.823318     -0.530511      0.929328
  C      -4.954692      0.310260      0.909412
  C      -4.977690      1.438609      1.716879
  N      -3.952138      1.729507      2.525845
  C      -2.845510      0.923323      2.567822
  C      -2.732186     -0.201568      1.732919
  C      -3.350504     -3.960465      3.286991
  C      -5.740777     -6.433441     13.026456
  C      -5.601033     -6.673687     11.539109
  O      -5.028480     -7.661059     11.084152
  N      -6.175791     -5.698547     10.745432
  C      -6.217465     -5.633853      9.343988
  C      -5.947013     -6.742169      8.516568
  C      -6.018820     -6.602170      7.134382
  C      -6.348947     -5.376242      6.571441
  F      -6.417488     -5.313701      5.217232
  C      -6.622684     -4.247644      7.360131
  C      -6.934938     -2.877429      6.850587
  O      -7.325808     -2.014004      7.638159
  C      -6.721031     -2.577083      5.378444
  C      -6.588349     -1.115400      5.061154
  C      -7.583823     -0.414616      4.375643
  C      -7.360626      0.933942      4.103032
  N      -6.249701      1.591258      4.437333
  C      -5.272094      0.925290      5.093453
  C      -5.424616     -0.438880      5.429070
  C      -6.555555     -4.414067      8.753334
  H     -10.725165     -0.064213      5.439973
  H      -9.765293     -1.104946      6.545298
  H     -11.203589     -0.229466      7.137937
  H      -8.064017     -0.181170      7.510799
  H      -6.106421      0.124421      8.592524
  H      -4.454028      1.659569      9.675988
  H      -7.466299      7.157872      7.491535
  H      -8.552655      5.783390      7.187234
  H      -8.262896      4.992204      4.906371
  H      -6.733051      3.880925      3.271658
  H      -4.789038      6.054107      7.267349
  H      -8.562230      3.495350      7.560104
  H      -2.034972     -3.971459      8.239349
  H      -3.706669     -4.556217      8.262753
  H      -2.387516     -5.669653      7.801972
  H      -1.966774     -5.818683      5.668162
  H      -0.723380     -6.090753      3.707928
  H      -0.605800     -5.793981      1.232635
  H      -2.861587     -2.107638     -0.190820
  H      -4.587481     -1.845623     -0.602662
  H      -5.815571      0.067492      0.288783
  H      -5.830090      2.116176      1.740618
  H      -1.851142     -0.842226      1.784057
  H      -4.136947     -3.454172      3.838195
  H      -4.759662     -6.572451     13.498199
  H      -6.132978     -5.440880     13.282889
  H      -6.414839     -7.197078     13.440511
  H      -6.565212     -4.895021     11.230283
  H      -5.682020     -7.696070      8.964153
  H      -5.828416     -7.451185      6.477336
  H      -7.555888     -3.033730      4.820700
  H      -5.819042     -3.112052      5.054061
  H      -8.504791     -0.903679      4.057651
  H      -8.124138      1.521810      3.581548
  H      -4.631955     -0.996246      5.926075
  H      -6.767349     -3.537153      9.368856
  N      -2.345460      3.925022      2.769813
  N      -1.892857      3.889447      1.556980
  H      -2.066478      3.062494      0.975439
  H      -1.716830      4.771019      1.073008
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555202217615
  N      -3.160653      4.671887      5.431620
  Mo     -3.182959      3.065215      4.162160
  N      -4.139941      1.648198      5.394493
  C      -3.190556      0.992168      6.289211
  C      -2.225437      2.036311      6.803247
  N      -1.520855      2.736981      5.672561
  C      -1.012117      4.066305      6.140460
  C      -2.204438      4.957466      6.468264
  C      -0.390138      1.869492      5.155400
  C      -0.649046      1.437806      3.710962
  N      -2.077321      1.370877      3.596090
  H      -1.890302      6.015446      6.451018
  H      -2.608295      4.761021      7.478552
  H      -0.440124      4.495727      5.307884
  H      -0.341916      3.929486      7.004042
  H      -0.162437      0.467912      3.509081
  H      -0.221120      2.179744      3.010168
  H      -0.326417      0.989485      5.807119
  H       0.551054      2.426348      5.245974
  H      -3.715657      0.567169      7.160612
  H      -2.654018      0.160785      5.794983
  H      -2.797090      2.784921      7.362985
  H      -1.468772      1.602950      7.475716
  C     -10.289053     -0.196425      6.489490
  C      -9.509314      1.052309      6.842537
  O      -9.940855      2.179002      6.587675
  N      -8.322638      0.813127      7.495055
  C      -7.433455      1.744789      8.042217
  C      -6.257275      1.248287      8.634029
  C      -5.344354      2.112209      9.228886
  C      -5.609473      3.476065      9.248523
  F      -4.674804      4.300945      9.789483
  C      -6.763177      4.008261      8.663025
  C      -7.028759      5.484967      8.662706
  O      -6.817944      6.179148      9.643255
  C      -7.519133      6.092737      7.338568
  C      -6.652100      5.616326      6.202968
  C      -7.193324      5.027074      5.048091
  C      -6.348424      4.394135      4.142663
  N      -5.022534      4.367060      4.323306
  C      -4.483100      4.980454      5.418790
  C      -5.265230      5.640642      6.368587
  C      -7.663555      3.128315      8.044347
  C      -2.753088     -4.686967      7.676681
  C      -2.935482     -4.183209      6.263479
  O      -3.456994     -3.092586      6.019430
  N      -2.466412     -5.027302      5.283139
  C      -2.427521     -4.798232      3.892721
  C      -1.439619     -5.459415      3.142215
  C      -1.356329     -5.281986      1.765441
  C      -2.251958     -4.422424      1.141316
  F      -2.165803     -4.277572     -0.207072
  C      -3.259312     -3.760830      1.850911
  C      -4.289715     -2.877350      1.215837
  O      -5.450257     -2.910820      1.593057
  C      -3.832760     -1.832779      0.184412
  C      -3.812251     -0.515683      0.920129
  C      -4.942590      0.326482      0.898787
  C      -4.970448      1.448240      1.715215
  N      -3.950700      1.731551      2.534051
  C      -2.846144      0.922773      2.578838
  C      -2.727750     -0.195966      1.736327
  C      -3.343107     -3.971281      3.236240
  C      -5.771184     -6.412360     13.058577
  C      -5.618012     -6.659092     11.573618
  O      -5.042684     -7.649204     11.128204
  N      -6.189199     -5.689617     10.770478
  C      -6.222154     -5.633374      9.368407
  C      -5.943347     -6.745782      8.549376
  C      -6.007361     -6.614366      7.166008
  C      -6.337403     -5.392794      6.593540
  F      -6.400141     -5.340081      5.238706
  C      -6.619067     -4.259996      7.373857
  C      -6.933335     -2.893209      6.856064
  O      -7.337295     -2.029904      7.637145
  C      -6.708685     -2.595001      5.385187
  C      -6.584467     -1.133064      5.065684
  C      -7.580519     -0.440930      4.372175
  C      -7.364305      0.908171      4.096342
  N      -6.259464      1.573601      4.434908
  C      -5.281745      0.916157      5.099287
  C      -5.427785     -0.447541      5.438773
  C      -6.560394     -4.418289      8.768402
  H     -10.672837     -0.098947      5.466516
  H      -9.702433     -1.118621      6.582239
  H     -11.156154     -0.261549      7.163602
  H      -8.018877     -0.164938      7.546598
  H      -6.063275      0.174078      8.619446
  H      -4.425866      1.738711      9.683011
  H      -7.480355      7.184545      7.459537
  H      -8.568799      5.809861      7.164532
  H      -8.270678      5.005068      4.887555
  H      -6.736363      3.882334      3.264890
  H      -4.805216      6.063046      7.262720
  H      -8.564997      3.505126      7.568730
  H      -2.029482     -4.037218      8.189677
  H      -3.709847     -4.598007      8.207162
  H      -2.406055     -5.725971      7.737291
  H      -1.977966     -5.859102      5.603640
  H      -0.729073     -6.120004      3.643465
  H      -0.606943     -5.804207      1.170693
  H      -2.842905     -2.077033     -0.215408
  H      -4.567268     -1.812075     -0.631289
  H      -5.798316      0.090741      0.268388
  H      -5.821657      2.127365      1.736942
  H      -1.847361     -0.837470      1.788175
  H      -4.128239     -3.466369      3.790013
  H      -4.793936     -6.547090     13.539467
  H      -6.167631     -5.419479     13.307073
  H      -6.447246     -7.175533     13.470280
  H      -6.584071     -4.884424     11.248079
  H      -5.678632     -7.696267      9.004360
  H      -5.811230     -7.467005      6.515344
  H      -7.535427     -3.059112      4.821485
  H      -5.800161     -3.123806      5.070313
  H      -8.496294     -0.937005      4.050123
  H      -8.128527      1.489465      3.568421
  H      -4.634589     -0.998182      5.942333
  H      -6.778832     -3.538484      9.377466
  N      -2.347635      3.915309      2.783115
  N      -1.891091      3.876806      1.571900
  H      -2.064575      3.049351      0.991119
  H      -1.710870      4.757141      1.087292
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555168881123
  N      -3.157823      4.668339      5.436389
  Mo     -3.179741      3.062259      4.166028
  N      -4.141638      1.645890      5.395532
  C      -3.194984      0.987708      6.291494
  C      -2.229526      2.030187      6.808344
  N      -1.521486      2.730781      5.679712
  C      -1.011973      4.058932      6.150017
  C      -2.203835      4.951333      6.475829
  C      -0.390608      1.862510      5.164112
  C      -0.647556      1.431521      3.719047
  N      -2.075738      1.366054      3.601779
  H      -1.888044      6.008853      6.460461
  H      -2.610548      4.754421      7.484871
  H      -0.437399      4.488348      5.319212
  H      -0.344033      3.920380      7.015073
  H      -0.161660      0.461114      3.517882
  H      -0.217675      2.173106      3.019095
  H      -0.328613      0.982302      5.815661
  H       0.550874      2.418581      5.256440
  H      -3.722375      0.562846      7.161623
  H      -2.658748      0.155676      5.797679
  H      -2.801351      2.779260      7.367334
  H      -1.475008      1.595233      7.482200
  C     -10.290348     -0.176758      6.449389
  C      -9.512320      1.069479      6.814846
  O      -9.930282      2.197095      6.541957
  N      -8.341415      0.826935      7.494067
  C      -7.457039      1.756343      8.052927
  C      -6.295111      1.255756      8.668983
  C      -5.386387      2.117371      9.273485
  C      -5.642031      3.483119      9.278931
  F      -4.711211      4.305105      9.830847
  C      -6.781978      4.019346      8.670663
  C      -7.038149      5.497825      8.659247
  O      -6.834545      6.195279      9.638992
  C      -7.519461      6.102009      7.329887
  C      -6.649567      5.619174      6.199088
  C      -7.188764      5.031134      5.042655
  C      -6.342749      4.396819      4.139302
  N      -5.017415      4.367349      4.323383
  C      -4.479762      4.978952      5.420745
  C      -5.263155      5.639860      6.369050
  C      -7.677743      3.141469      8.042309
  C      -2.775350     -4.695977      7.664108
  C      -2.950280     -4.191257      6.250341
  O      -3.461605     -3.096122      6.004764
  N      -2.485065     -5.038949      5.271336
  C      -2.442287     -4.810814      3.880891
  C      -1.458143     -5.479090      3.131718
  C      -1.371126     -5.301432      1.755110
  C      -2.259216     -4.434854      1.129843
  F      -2.170725     -4.291060     -0.218495
  C      -3.263110     -3.766510      1.838171
  C      -4.287154     -2.876075      1.202461
  O      -5.450160     -2.909227      1.572117
  C      -3.822607     -1.828995      0.176982
  C      -3.804847     -0.514699      0.917692
  C      -4.935270      0.327293      0.895695
  C      -4.966264      1.445818      1.716363
  N      -3.948414      1.727466      2.538155
  C      -2.843046      0.919777      2.582458
  C      -2.722873     -0.197419      1.738146
  C      -3.350854     -3.977326      3.223009
  C      -5.715932     -6.404687     13.060136
  C      -5.573866     -6.652338     11.574243
  O      -4.997318     -7.640029     11.125037
  N      -6.154819     -5.685632     10.774801
  C      -6.197958     -5.630712      9.372952
  C      -5.924336     -6.743844      8.553282
  C      -5.998543     -6.614112      7.170281
  C      -6.333307     -5.393363      6.598793
  F      -6.406546     -5.342950      5.244395
  C      -6.608670     -4.259378      7.379776
  C      -6.923235     -2.892021      6.863254
  O      -7.330100     -2.030234      7.644494
  C      -6.709541     -2.595072      5.390662
  C      -6.587710     -1.133289      5.070226
  C      -7.585449     -0.441013      4.379191
  C      -7.368286      0.907423      4.100682
  N      -6.261875      1.572275      4.435646
  C      -5.283407      0.914775      5.098819
  C      -5.429967     -0.448191      5.440153
  C      -6.540737     -4.416388      8.774038
  H     -10.647536     -0.083103      5.416438
  H      -9.711793     -1.101783      6.562302
  H     -11.174713     -0.232685      7.101528
  H      -8.045485     -0.152830      7.558283
  H      -6.108087      0.180169      8.664115
  H      -4.478477      1.740763      9.746009
  H      -7.477176      7.194070      7.447204
  H      -8.569427      5.822787      7.151932
  H      -8.265647      5.012498      4.878533
  H      -6.729239      3.886829      3.259863
  H      -4.804733      6.061452      7.264382
  H      -8.568226      3.521187      7.548897
  H      -2.040955     -4.057583      8.176108
  H      -3.730517     -4.590360      8.194610
  H      -2.445725     -5.740577      7.726118
  H      -2.003998     -5.874558      5.593157
  H      -0.753347     -6.145178      3.633812
  H      -0.624693     -5.829046      1.161419
  H      -2.830819     -2.073222     -0.217908
  H      -4.552304     -1.804498     -0.642950
  H      -5.788981      0.093510      0.261843
  H      -5.817974      2.124309      1.738178
  H      -1.842263     -0.838610      1.790149
  H      -4.133141     -3.467176      3.775616
  H      -4.734572     -6.536499     13.533405
  H      -6.113011     -5.412618     13.310867
  H      -6.386774     -7.169211     13.477825
  H      -6.548112     -4.881015     11.254679
  H      -5.655955     -7.693742      9.007370
  H      -5.806961     -7.467456      6.519178
  H      -7.539299     -3.060394      4.832290
  H      -5.802699     -3.122846      5.070247
  H      -8.502576     -0.936590      4.060213
  H      -8.133330      1.488899      3.574049
  H      -4.636616     -0.998499      5.943711
  H      -6.754119     -3.535725      9.383650
  N      -2.338854      3.911505      2.789760
  N      -1.879097      3.871974      1.579788
  H      -2.053136      3.044970      0.998495
  H      -1.696264      4.751962      1.095531
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555206181948
  N      -3.160580      4.672157      5.433177
  Mo     -3.182111      3.065697      4.163410
  N      -4.141064      1.648933      5.394586
  C      -3.192985      0.992206      6.290124
  C      -2.228194      2.035972      6.805581
  N      -1.521913      2.736567      5.675887
  C      -1.013267      4.065559      6.144729
  C      -2.205705      4.956977      6.471260
  C      -0.390825      1.868883      5.159824
  C      -0.648328      1.437384      3.715040
  N      -2.076502      1.370957      3.598563
  H      -1.891166      6.014851      6.454856
  H      -2.611015      4.760252      7.480917
  H      -0.440068      4.494998      5.312986
  H      -0.344219      3.928289      7.009136
  H      -0.161831      0.467343      3.513596
  H      -0.219403      2.179221      3.014744
  H      -0.327934      0.988828      5.811528
  H       0.550393      2.425526      5.251414
  H      -3.719279      0.567019      7.160742
  H      -2.656142      0.160734      5.796226
  H      -2.800312      2.784741      7.364683
  H      -1.472553      1.602255      7.478973
  C     -10.286937     -0.194965      6.483547
  C      -9.508097      1.054167      6.837173
  O      -9.937591      2.180469      6.577132
  N      -8.324637      0.815857      7.495859
  C      -7.437172      1.748366      8.044592
  C      -6.263351      1.252639      8.641802
  C      -5.352324      2.117455      9.238341
  C      -5.617099      3.481408      9.254357
  F      -4.684376      4.306997      9.797565
  C      -6.768298      4.012921      8.663383
  C      -7.033263      5.489822      8.659781
  O      -6.824791      6.185387      9.639848
  C      -7.521068      6.096070      7.333883
  C      -6.652549      5.618396      6.199940
  C      -7.192479      5.029742      5.044151
  C      -6.346697      4.396602      4.139717
  N      -5.021097      4.368691      4.322246
  C      -4.482856      4.981395      5.418673
  C      -5.265916      5.641732      6.367610
  C      -7.666699      3.132048      8.043056
  C      -2.765113     -4.692785      7.676269
  C      -2.944579     -4.188588      6.262855
  O      -3.460722     -3.095534      6.018270
  N      -2.477450     -5.034366      5.283005
  C      -2.435762     -4.805013      3.892675
  C      -1.448261     -5.468123      3.143362
  C      -1.362062     -5.289626      1.766871
  C      -2.254287     -4.427119      1.141895
  F      -2.165569     -4.281831     -0.206282
  C      -3.261343     -3.763686      1.850276
  C      -4.288429     -2.876601      1.214772
  O      -5.450755     -2.911352      1.586439
  C      -3.828032     -1.832434      0.184440
  C      -3.808397     -0.515519      0.920479
  C      -4.938335      0.327096      0.897137
  C      -4.967331      1.448622      1.713815
  N      -3.948847      1.731572      2.534341
  C      -2.844333      0.922773      2.580552
  C      -2.725115     -0.196179      1.738430
  C      -3.348302     -3.975549      3.235160
  C      -5.747627     -6.411613     13.054742
  C      -5.601318     -6.658860     11.569190
  O      -5.028519     -7.649380     11.121430
  N      -6.175219     -5.689103     10.768341
  C      -6.214054     -5.633280      9.366401
  C      -5.940916     -6.746587      8.546737
  C      -6.010689     -6.615701      7.163611
  C      -6.340792     -5.393747      6.591980
  F      -6.409807     -5.341967      5.237423
  C      -6.616389     -4.259837      7.372966
  C      -6.929153     -2.892245      6.856221
  O      -7.332607     -2.029180      7.637842
  C      -6.708575     -2.593983      5.384830
  C      -6.585352     -1.131978      5.065752
  C      -7.582238     -0.439734      4.373520
  C      -7.365945      0.909244      4.097094
  N      -6.260683      1.574554      4.434623
  C      -5.282612      0.917067      5.098417
  C      -5.428501     -0.446475      5.438115
  C      -6.552373     -4.417784      8.767315
  H     -10.665787     -0.099826      5.458519
  H      -9.701294     -1.117242      6.581417
  H     -11.157268     -0.257862      7.153711
  H      -8.022049     -0.162356      7.551398
  H      -6.069582      0.178303      8.629829
  H      -4.435643      1.744641      9.696736
  H      -7.482035      7.187993      7.453687
  H      -8.570596      5.813594      7.158433
  H      -8.269606      5.008592      4.881976
  H      -6.733682      3.885469      3.261142
  H      -4.806890      6.063734      7.262437
  H      -8.566259      3.508194      7.563483
  H      -2.035366     -4.048936      8.188073
  H      -3.720568     -4.595215      8.207634
  H      -2.426816     -5.734648      7.737265
  H      -1.992151     -5.867805      5.604025
  H      -0.740160     -6.130804      3.645314
  H      -0.612947     -5.813205      1.172988
  H      -2.837425     -2.077366     -0.213026
  H      -4.560566     -1.811032     -0.633030
  H      -5.792994      0.091774      0.265136
  H      -5.818313      2.128068      1.734106
  H      -1.844913     -0.837839      1.791479
  H      -4.133197     -3.469281      3.787878
  H      -4.768341     -6.546879     13.531319
  H      -6.142305     -5.418411     13.304764
  H      -6.422362     -7.174229     13.469650
  H      -6.567170     -4.883364     11.247424
  H      -5.676173     -7.697418      9.001004
  H      -5.819206     -7.469065      6.512506
  H      -7.536781     -3.058015      4.823130
  H      -5.800897     -3.122439      5.067420
  H      -8.498399     -0.935724      4.052434
  H      -8.130581      1.490618      3.569811
  H      -4.635230     -0.996997      5.941671
  H      -6.766097     -3.537203      9.376919
  N      -2.344617      3.915473      2.785474
  N      -1.886823      3.876693      1.574757
  H      -2.060614      3.049532      0.993644
  H      -1.705159      4.756915      1.090503
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555199933204
  N      -3.159905      4.668616      5.432908
  Mo     -3.182978      3.061472      4.163903
  N      -4.141142      1.645219      5.396334
  C      -3.192260      0.988623      6.291208
  C      -2.226778      2.032247      6.805561
  N      -1.521546      2.732497      5.674995
  C      -1.012232      4.061549      6.143086
  C      -2.204199      4.953387      6.470281
  C      -0.391109      1.864376      5.158209
  C      -0.650039      1.432405      3.713855
  N      -2.078320      1.366248      3.598508
  H      -1.889410      6.011178      6.453404
  H      -2.608855      4.757041      7.480255
  H      -0.439603      4.490633      5.310771
  H      -0.342548      3.924309      7.006995
  H      -0.163945      0.462205      3.512220
  H      -0.221535      2.173988      3.013036
  H      -0.327649      0.984651      5.810298
  H       0.550240      2.420990      5.248645
  H      -3.717811      0.563751      7.162387
  H      -2.655993      0.156973      5.797125
  H      -2.798264      2.781141      7.365087
  H      -1.470480      1.598550      7.478214
  C     -10.288258     -0.186832      6.478349
  C      -9.508160      1.060641      6.835036
  O      -9.936087      2.187935      6.576763
  N      -8.325510      0.819704      7.494197
  C      -7.437588      1.750306      8.045235
  C      -6.265098      1.252701      8.643532
  C      -5.354059      2.115929      9.242475
  C      -5.617275      3.480179      9.259310
  F      -4.684382      4.304285      9.804518
  C      -6.766985      4.013429      8.667020
  C      -7.029816      5.490574      8.662604
  O      -6.823079      6.186274      9.642946
  C      -7.518491      6.095585      7.336597
  C      -6.650984      5.616281      6.202485
  C      -7.192193      5.026868      5.047672
  C      -6.347469      4.392763      4.142926
  N      -5.021627      4.364929      4.323865
  C      -4.482176      4.978058      5.419496
  C      -5.264178      5.638993      6.368912
  C      -7.665575      3.134177      8.044854
  C      -2.750390     -4.676075      7.670067
  C      -2.933241     -4.175685      6.255772
  O      -3.453396     -3.084918      6.009322
  N      -2.466517     -5.023063      5.277143
  C      -2.428640     -4.797139      3.886187
  C      -1.441895     -5.460510      3.136074
  C      -1.359146     -5.285081      1.758997
  C      -2.254130     -4.425385      1.134109
  F      -2.168439     -4.282118     -0.214470
  C      -3.260643     -3.762091      1.843274
  C      -4.290437     -2.878352      1.207617
  O      -5.450951     -2.910835      1.584919
  C      -3.831599     -1.831443      0.179402
  C      -3.811986     -0.516150      0.918499
  C      -4.942261      0.326178      0.897883
  C      -4.970754      1.446237      1.716619
  N      -3.951493      1.728107      2.536588
  C      -2.846931      0.919281      2.580584
  C      -2.728273     -0.198280      1.736496
  C      -3.343950     -3.970569      3.228904
  C      -5.765884     -6.412716     13.061439
  C      -5.610697     -6.658191     11.576489
  O      -5.030474     -7.645420     11.131015
  N      -6.185711     -5.690988     10.773345
  C      -6.218101     -5.634553      9.371285
  C      -5.934909     -6.745835      8.552240
  C      -5.998489     -6.614388      7.168866
  C      -6.332433     -5.393880      6.596394
  F      -6.394404     -5.341077      5.241545
  C      -6.618220     -4.262139      7.376720
  C      -6.935815     -2.896172      6.858813
  O      -7.341897     -2.033810      7.639796
  C      -6.710819     -2.597448      5.388069
  C      -6.586404     -1.135453      5.068552
  C      -7.581841     -0.443650      4.373876
  C      -7.365019      0.905139      4.096836
  N      -6.260120      1.570504      4.435381
  C      -5.283115      0.913408      5.101143
  C      -5.429867     -0.449888      5.442070
  C      -6.559946     -4.420467      8.771282
  H     -10.664915     -0.089721      5.452685
  H      -9.704305     -1.110195      6.576144
  H     -11.160055     -0.249153      7.146628
  H      -8.024116     -0.159014      7.548127
  H      -6.072459      0.178178      8.630672
  H      -4.438452      1.741745      9.701909
  H      -7.479301      7.187641      7.455169
  H      -8.568151      5.812892      7.162165
  H      -8.269474      5.005988      4.886511
  H      -6.735523      3.881050      3.265148
  H      -4.804169      6.061440      7.263025
  H      -8.563832      3.511905      7.563933
  H      -2.023214     -4.027774      8.179851
  H      -3.705830     -4.581750      8.201989
  H      -2.407516     -5.716346      7.733107
  H      -1.978858     -5.854735      5.599227
  H      -0.731604     -6.120951      3.637875
  H      -0.610474     -5.808786      1.164645
  H      -2.841110     -2.075070     -0.219245
  H      -4.564642     -1.808602     -0.637563
  H      -5.797349      0.091955      0.266062
  H      -5.821833      2.125535      1.738813
  H      -1.847860     -0.839809      1.787636
  H      -4.128209     -3.463992      3.782353
  H      -4.788021     -6.541729     13.542677
  H      -6.168277     -5.422246     13.310002
  H      -6.437535     -7.179983     13.472715
  H      -6.584288     -4.887638     11.250978
  H      -5.667108     -7.695451      9.007232
  H      -5.798972     -7.466207      6.518161
  H      -7.537594     -3.061333      4.824235
  H      -5.802398     -3.126261      5.073023
  H      -8.497584     -0.939790      4.051776
  H      -8.128714      1.486181      3.567895
  H      -4.637235     -1.000193      5.946918
  H      -6.781485     -3.541450      9.380369
  N      -2.346519      3.910421      2.784886
  N      -1.889637      3.870973      1.573816
  H      -2.064021      3.043549      0.993248
  H      -1.708321      4.750964      1.088976
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555208137064
  N      -3.160597      4.671817      5.432242
  Mo     -3.182519      3.064942      4.162940
  N      -4.140838      1.648414      5.394836
  C      -3.192284      0.991781      6.289982
  C      -2.227347      2.035656      6.804935
  N      -1.521683      2.736293      5.674872
  C      -1.013068      4.065439      6.143383
  C      -2.205514      4.956787      6.470113
  C      -0.390662      1.868720      5.158461
  C      -0.648774      1.436800      3.713919
  N      -2.076975      1.370167      3.598081
  H      -1.891097      6.014695      6.453571
  H      -2.610582      4.760102      7.479865
  H      -0.440172      4.494835      5.311411
  H      -0.343756      3.928359      7.007611
  H      -0.162258      0.466774      3.512463
  H      -0.220255      2.178537      3.013268
  H      -0.327197      0.988879      5.810407
  H       0.550455      2.425639      5.249401
  H      -3.718149      0.566599      7.160843
  H      -2.655618      0.160326      5.795925
  H      -2.799316      2.784363      7.364248
  H      -1.471313      1.602088      7.477984
  C     -10.285535     -0.193854      6.483230
  C      -9.506767      1.055108      6.837614
  O      -9.935897      2.181487      6.577321
  N      -8.323495      0.816544      7.496564
  C      -7.436111      1.748910      8.045625
  C      -6.262425      1.253170      8.643100
  C      -5.351667      2.117957      9.240135
  C      -5.616473      3.481906      9.256168
  F      -4.684002      4.307484      9.799834
  C      -6.767426      4.013426      8.664726
  C      -7.032141      5.490346      8.660474
  O      -6.824320      6.186294      9.640404
  C      -7.520566      6.095716      7.334432
  C      -6.652389      5.617663      6.200355
  C      -7.192766      5.028557      5.044998
  C      -6.347313      4.395289      4.140361
  N      -5.021590      4.367804      4.322134
  C      -4.482938      4.980852      5.418179
  C      -5.265681      5.641220      6.367369
  C      -7.665627      3.132586      8.044120
  C      -2.762821     -4.692221      7.674761
  C      -2.942591     -4.187954      6.261425
  O      -3.460781     -3.095856      6.016905
  N      -2.474546     -5.033123      5.281494
  C      -2.433142     -4.803512      3.891203
  C      -1.445004     -5.465516      3.141757
  C      -1.359278     -5.287051      1.765235
  C      -2.252654     -4.425692      1.140340
  F      -2.164281     -4.280125     -0.207825
  C      -3.260306     -3.763359      1.848845
  C      -4.288652     -2.877858      1.213222
  O      -5.450184     -2.911695      1.587384
  C      -3.829141     -1.832677      0.183534
  C      -3.809735     -0.516208      0.920434
  C      -4.940053      0.325949      0.898146
  C      -4.968963      1.447186      1.715227
  N      -3.950035      1.730309      2.535138
  C      -2.845224      0.921869      2.580461
  C      -2.726153     -0.196843      1.737986
  C      -3.346648     -3.974998      3.233814
  C      -5.754953     -6.413010     13.056198
  C      -5.605597     -6.659311     11.570793
  O      -5.030349     -7.648668     11.123597
  N      -6.179391     -5.689960     10.769372
  C      -6.215778     -5.633451      9.367399
  C      -5.939315     -6.745854      8.547600
  C      -6.006731     -6.614292      7.164418
  C      -6.337837     -5.392571      6.592873
  F      -6.404153     -5.339891      5.238219
  C      -6.616798     -4.259621      7.373983
  C      -6.930860     -2.892396      6.857173
  O      -7.335800     -2.029835      7.638568
  C      -6.709580     -2.594015      5.385878
  C      -6.585920     -1.132010      5.066766
  C      -7.582454     -0.439699      4.374111
  C      -7.365897      0.909235      4.097627
  N      -6.260556      1.574361      4.435248
  C      -5.282731      0.916764      5.099312
  C      -5.428979     -0.446714      5.439269
  C      -6.554955     -4.418157      8.768362
  H     -10.663049     -0.098754      5.457698
  H      -9.700309     -1.116303      6.581973
  H     -11.156743     -0.256325      7.152278
  H      -8.021147     -0.161765      7.552043
  H      -6.068548      0.178858      8.630921
  H      -4.435125      1.745206      9.698858
  H      -7.481899      7.187727      7.453584
  H      -8.570055      5.812750      7.159499
  H      -8.269967      5.007135      4.883361
  H      -6.734666      3.883715      3.262193
  H      -4.806296      6.063517      7.261873
  H      -8.564941      3.508794      7.564087
  H      -2.034927     -4.046798      8.187207
  H      -3.718813     -4.597120      8.205587
  H      -2.422132     -5.733316      7.735630
  H      -1.988194     -5.865987      5.602429
  H      -0.736114     -6.127435      3.643597
  H      -0.609668     -5.809825      1.171263
  H      -2.838567     -2.076982     -0.214442
  H      -4.561950     -1.811038     -0.633674
  H      -5.794979      0.090569      0.266531
  H      -5.820204      2.126297      1.736308
  H      -1.845670     -0.838180      1.790268
  H      -4.132036     -3.469545      3.786633
  H      -4.776027     -6.545625     13.534281
  H      -6.152840     -5.421023     13.305959
  H      -6.428124     -7.177717     13.469768
  H      -6.573525     -4.885115     11.248168
  H      -5.673776     -7.696475      9.001834
  H      -5.812551     -7.466941      6.513178
  H      -7.537743     -3.057793      4.823915
  H      -5.801940     -3.122744      5.068682
  H      -8.498627     -0.935584      4.052890
  H      -8.130282      1.490667      3.570067
  H      -4.635817     -0.997394      5.942808
  H      -6.771262     -3.538268      9.378055
  N      -2.345737      3.914359      2.784395
  N      -1.888426      3.875309      1.573498
  H      -2.062126      3.047859      0.992769
  H      -1.707280      4.755433      1.088861
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555206314700
  N      -3.159605      4.670429      5.434793
  Mo     -3.181699      3.064061      4.164774
  N      -4.141434      1.647393      5.395521
  C      -3.193829      0.990126      6.291205
  C      -2.228692      2.033372      6.807036
  N      -1.521948      2.733910      5.677567
  C      -1.012878      4.062557      6.146964
  C      -2.205088      4.954258      6.473502
  C      -0.391082      1.865899      5.161517
  C      -0.648608      1.434521      3.716702
  N      -2.076784      1.368875      3.599783
  H      -1.890159      6.012026      6.457845
  H      -2.610931      4.757111      7.482856
  H      -0.439330      4.492083      5.315510
  H      -0.344121      3.924688      7.011496
  H      -0.162605      0.464233      3.515263
  H      -0.219122      2.176185      3.016565
  H      -0.328337      0.985917      5.813311
  H       0.550243      2.422362      5.253105
  H      -3.720549      0.565045      7.161616
  H      -2.657244      0.158426      5.797379
  H      -2.800686      2.782260      7.366098
  H      -1.473310      1.599298      7.480475
  C     -10.290071     -0.190743      6.476699
  C      -9.510597      1.057269      6.832852
  O      -9.938715      2.184205      6.573302
  N      -8.327986      0.817167      7.492441
  C      -7.440205      1.748314      8.042911
  C      -6.267227      1.251142      8.640572
  C      -5.356034      2.114706      9.238717
  C      -5.619713      3.478860      9.255694
  F      -4.686784      4.303232      9.800390
  C      -6.769948      4.011805      8.664144
  C      -7.033492      5.488957      8.660878
  O      -6.825038      6.184083      9.641253
  C      -7.520092      6.095824      7.334851
  C      -6.651395      5.617795      6.201147
  C      -7.191294      5.029961      5.044905
  C      -6.345584      4.396687      4.140509
  N      -5.020010      4.368184      4.323248
  C      -4.481795      4.980101      5.420122
  C      -5.264808      5.640231      6.369240
  C      -7.668566      3.132193      8.042405
  C      -2.759822     -4.681429      7.675621
  C      -2.940469     -4.180096      6.261370
  O      -3.454552     -3.086420      6.015081
  N      -2.477054     -5.029267      5.282686
  C      -2.437416     -4.803035      3.891796
  C      -1.452262     -5.469228      3.142096
  C      -1.367755     -5.293137      1.765190
  C      -2.259304     -4.430000      1.140103
  F      -2.172304     -4.286789     -0.208400
  C      -3.264271     -3.763844      1.848860
  C      -4.290619     -2.875870      1.213424
  O      -5.452859     -2.909313      1.585385
  C      -3.828938     -1.831861      0.183479
  C      -3.808761     -0.515237      0.920037
  C      -4.938248      0.328021      0.896773
  C      -4.966833      1.449179      1.713968
  N      -3.948524      1.731075      2.535089
  C      -2.844536      0.921571      2.581339
  C      -2.725629     -0.196962      1.738600
  C      -3.349614     -3.973303      3.234191
  C      -5.743943     -6.409798     13.055630
  C      -5.596972     -6.656969     11.570130
  O      -5.022735     -7.646759     11.122584
  N      -6.172357     -5.688284     10.769052
  C      -6.211423     -5.632916      9.367111
  C      -5.936396     -6.745965      8.547726
  C      -6.006458     -6.615564      7.164577
  C      -6.338566     -5.394309      6.592613
  F      -6.407720     -5.342977      5.238060
  C      -6.615894     -4.260629      7.373315
  C      -6.930387     -2.893565      6.856190
  O      -7.334345     -2.030663      7.637700
  C      -6.709400     -2.595228      5.384856
  C      -6.585914     -1.133201      5.065784
  C      -7.582131     -0.441108      4.372471
  C      -7.365484      0.907782      4.095784
  N      -6.260400      1.573049      4.433999
  C      -5.282998      0.915686      5.098902
  C      -5.429336     -0.447713      5.438996
  C      -6.551685     -4.418111      8.767705
  H     -10.666256     -0.094540      5.450775
  H      -9.705816     -1.113804      6.575477
  H     -11.162165     -0.252876      7.144617
  H      -8.026566     -0.161461      7.547233
  H      -6.074192      0.176681      8.627535
  H      -4.439988      1.740888      9.697574
  H      -7.480449      7.187707      7.454842
  H      -8.569697      5.814018      7.158756
  H      -8.268380      5.009491      4.882373
  H      -6.732624      3.886113      3.261635
  H      -4.805807      6.061641      7.264364
  H      -8.567327      3.509518      7.562238
  H      -2.028752     -4.037257      8.185096
  H      -3.714533     -4.581747      8.207961
  H      -2.422732     -5.723596      7.738497
  H      -1.992828     -5.862928      5.604780
  H      -0.744526     -6.132277      3.644079
  H      -0.620376     -5.818985      1.171113
  H      -2.838267     -2.077504     -0.213394
  H      -4.560911     -1.809677     -0.634482
  H      -5.792812      0.093550      0.264334
  H      -5.817370      2.129197      1.734209
  H      -1.845845     -0.839192      1.791696
  H      -4.132839     -3.464781      3.787196
  H      -4.764008     -6.541060     13.532033
  H      -6.142358     -5.418029     13.305408
  H      -6.415562     -7.174907     13.470955
  H      -6.565680     -4.883118     11.247976
  H      -5.670000     -7.696198      9.002269
  H      -5.813587     -7.468783      6.513690
  H      -7.537648     -3.059062      4.823065
  H      -5.801781     -3.123753      5.067453
  H      -8.498118     -0.937126      4.050919
  H      -8.129633      1.489098      3.567745
  H      -4.636532     -0.998125      5.943399
  H      -6.766750     -3.537699      9.377092
  N      -2.343479      3.913515      2.787150
  N      -1.885342      3.874688      1.576549
  H      -2.059569      3.047785      0.995198
  H      -1.702980      4.754916      1.092555
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555207634844
  N      -3.160364      4.671272      5.433074
  Mo     -3.182398      3.064503      4.163598
  N      -4.141048      1.647922      5.395225
  C      -3.192753      0.991104      6.290511
  C      -2.227785      2.034808      6.805723
  N      -1.521840      2.735430      5.675829
  C      -1.013116      4.064438      6.144605
  C      -2.205511      4.955864      6.471263
  C      -0.390864      1.867754      5.159502
  C      -0.648823      1.435984      3.714885
  N      -2.077010      1.369655      3.598681
  H      -1.890971      6.013739      6.455061
  H      -2.610857      4.758978      7.480865
  H      -0.440031      4.493887      5.312790
  H      -0.343973      3.927135      7.008929
  H      -0.162462      0.465887      3.513398
  H      -0.220011      2.177716      3.014403
  H      -0.327541      0.987895      5.811428
  H       0.550295      2.424582      5.250580
  H      -3.718865      0.565903      7.161217
  H      -2.656085      0.159608      5.796506
  H      -2.799788      2.783547      7.364960
  H      -1.471915      1.601126      7.478875
  C     -10.286666     -0.192457      6.481093
  C      -9.507575      1.056185      6.835891
  O      -9.936431      2.182745      6.575932
  N      -8.324604      0.817118      7.495211
  C      -7.437156      1.749085      8.044814
  C      -6.263642      1.252936      8.642281
  C      -5.352841      2.117357      9.239785
  C      -5.617407      3.481347      9.256255
  F      -4.684864      4.306570      9.800330
  C      -6.768157      4.013275      8.664788
  C      -7.032511      5.490261      8.660710
  O      -6.824701      6.186066      9.640739
  C      -7.520447      6.095841      7.334596
  C      -6.652132      5.617667      6.200674
  C      -7.192400      5.028908      5.045079
  C      -6.346897      4.395600      4.140519
  N      -5.021207      4.367821      4.322523
  C      -4.482662      4.980507      5.418813
  C      -5.265464      5.640799      6.368008
  C      -7.666420      3.132804      8.043765
  C      -2.762574     -4.689160      7.674337
  C      -2.942579     -4.185915      6.260671
  O      -3.459458     -3.093338      6.015481
  N      -2.475783     -5.032344      5.281213
  C      -2.434394     -4.803515      3.890788
  C      -1.446552     -5.466189      3.141542
  C      -1.360733     -5.288135      1.764972
  C      -2.253664     -4.426478      1.139836
  F      -2.165189     -4.281325     -0.208366
  C      -3.261068     -3.763542      1.848147
  C      -4.288857     -2.877430      1.212462
  O      -5.450705     -2.911529      1.585611
  C      -3.828664     -1.832297      0.183020
  C      -3.809268     -0.515946      0.920123
  C      -4.939422      0.326428      0.897579
  C      -4.968408      1.447504      1.714876
  N      -3.949741      1.730254      2.535243
  C      -2.845078      0.921612      2.580808
  C      -2.725922     -0.196943      1.738129
  C      -3.347603     -3.974915      3.233139
  C      -5.751359     -6.411754     13.056441
  C      -5.602907     -6.658455     11.571014
  O      -5.027973     -7.647961     11.123741
  N      -6.177233     -5.689359     10.769667
  C      -6.214557     -5.633314      9.367701
  C      -5.938718     -6.746012      8.548099
  C      -6.007074     -6.614924      7.164925
  C      -6.338434     -5.393367      6.593170
  F      -6.405845     -5.341247      5.238555
  C      -6.616738     -4.260102      7.374087
  C      -6.931046     -2.892985      6.857110
  O      -7.335441     -2.030243      7.638581
  C      -6.709765     -2.594566      5.385816
  C      -6.586012     -1.132544      5.066740
  C      -7.582420     -0.440288      4.373856
  C      -7.365818      0.908629      4.097296
  N      -6.260543      1.573777      4.435093
  C      -5.282855      0.916238      5.099409
  C      -5.429155     -0.447215      5.439449
  C      -6.554031     -4.418197      8.768479
  H     -10.663710     -0.097102      5.455410
  H      -9.701825     -1.115136      6.579979
  H     -11.158176     -0.254661      7.149768
  H      -8.022618     -0.161310      7.550501
  H      -6.069907      0.178601      8.629652
  H      -4.436412      1.744342      9.698526
  H      -7.481575      7.187840      7.453799
  H      -8.569956      5.813112      7.159383
  H      -8.269569      5.007786      4.883187
  H      -6.734191      3.884309      3.262163
  H      -4.806164      6.062819      7.262687
  H      -8.565560      3.509341      7.563667
  H      -2.033047     -4.044586      8.185541
  H      -3.717933     -4.591848      8.205891
  H      -2.423703     -5.730812      7.735894
  H      -1.989973     -5.865358      5.602584
  H      -0.737910     -6.128226      3.643577
  H      -0.611335     -5.811390      1.171153
  H      -2.837978     -2.076796     -0.214537
  H      -4.561106     -1.810377     -0.634516
  H      -5.794156      0.091344      0.265596
  H      -5.819487      2.126823      1.735729
  H      -1.845573     -0.838451      1.790583
  H      -4.132800     -3.468991      3.785779
  H      -4.771911     -6.543134     13.533811
  H      -6.150085     -5.420095     13.306157
  H      -6.423366     -7.177038     13.470822
  H      -6.571130     -4.884407     11.248476
  H      -5.672957     -7.696496      9.002487
  H      -5.813457     -7.467828      6.513849
  H      -7.538106     -3.058156      4.823959
  H      -5.802268     -3.123390      5.068448
  H      -8.498549     -0.936207      4.052556
  H      -8.130118      1.490031      3.569580
  H      -4.636108     -0.997838      5.943245
  H      -6.769853     -3.538087      9.378029
  N      -2.345315      3.913889      2.785240
  N      -1.887932      3.874910      1.574370
  H      -2.061771      3.047583      0.993510
  H      -1.706473      4.755060      1.089901
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655474-3z1F/orca E -7469.555208409854
  N      -3.160086      4.671228      5.433222
  Mo     -3.182157      3.064433      4.163722
  N      -4.141136      1.647919      5.395151
  C      -3.193030      0.990856      6.290460
  C      -2.227972      2.034384      6.805875
  N      -1.521839      2.735098      5.676137
  C      -1.013079      4.064014      6.145167
  C      -2.205455      4.955501      6.471712
  C      -0.390833      1.867411      5.159866
  C      -0.648729      1.435570      3.715260
  N      -2.076909      1.369433      3.598937
  H      -1.890804      6.013347      6.455800
  H      -2.611069      4.758459      7.481174
  H      -0.439813      4.493520      5.313507
  H      -0.344107      3.926535      7.009595
  H      -0.162496      0.465386      3.513886
  H      -0.219749      2.177195      3.014768
  H      -0.327488      0.987605      5.811861
  H       0.550306      2.424273      5.250934
  H      -3.719294      0.565670      7.161081
  H      -2.656465      0.159294      5.796444
  H      -2.799969      2.783115      7.365129
  H      -1.472207      1.600556      7.479049
  C     -10.287063     -0.192691      6.480348
  C      -9.508032      1.055867      6.835584
  O      -9.936761      2.182468      6.575597
  N      -8.325041      0.816660      7.494822
  C      -7.437514      1.748512      8.044480
  C      -6.264048      1.252228      8.641921
  C      -5.353206      2.116523      9.239539
  C      -5.617670      3.480533      9.256119
  F      -4.685104      4.305629      9.800344
  C      -6.768351      4.012611      8.664647
  C      -7.032573      5.489633      8.660706
  O      -6.824633      6.185320      9.640790
  C      -7.520338      6.095438      7.334631
  C      -6.651916      5.617462      6.200696
  C      -7.192090      5.028955      5.044924
  C      -6.346518      4.395805      4.140323
  N      -5.020833      4.368001      4.322415
  C      -4.482384      4.980477      5.418869
  C      -5.265263      5.640567      6.368139
  C      -7.666666      3.132257      8.043533
  C      -2.761822     -4.687212      7.675345
  C      -2.941889     -4.184332      6.261565
  O      -3.458217     -3.091540      6.016152
  N      -2.476154     -5.031506      5.282253
  C      -2.435304     -4.803325      3.891705
  C      -1.448351     -5.467086      3.142243
  C      -1.363067     -5.289685      1.765553
  C      -2.255667     -4.427644      1.140480
  F      -2.167801     -4.283065     -0.207819
  C      -3.262241     -3.763693      1.849002
  C      -4.289765     -2.877264      1.213333
  O      -5.451468     -2.910483      1.586983
  C      -3.829171     -1.832514      0.183668
  C      -3.809444     -0.516027      0.920511
  C      -4.939435      0.326574      0.897897
  C      -4.968169      1.447763      1.715048
  N      -3.949453      1.730378      2.535401
  C      -2.844979      0.921501      2.581042
  C      -2.726021     -0.197136      1.738447
  C      -3.348224     -3.974332      3.234135
  C      -5.750198     -6.411496     13.055574
  C      -5.601559     -6.657951     11.570124
  O      -5.026037     -7.647080     11.122771
  N      -6.176331     -5.689060     10.768853
  C      -6.213604     -5.632873      9.366895
  C      -5.936995     -6.745296      8.547177
  C      -6.005322     -6.614082      7.164013
  C      -6.337386     -5.392661      6.592381
  F      -6.404614     -5.340357      5.237764
  C      -6.616401     -4.259662      7.373411
  C      -6.931214     -2.892629      6.856519
  O      -7.336222     -2.030140      7.637949
  C      -6.710230     -2.594175      5.385189
  C      -6.586433     -1.132136      5.066225
  C      -7.582640     -0.439763      4.373176
  C      -7.365836      0.909145      4.096715
  N      -6.260525      1.574140      4.434715
  C      -5.283034      0.916454      5.099175
  C      -5.429576     -0.446967      5.439176
  C      -6.553741     -4.417879      8.767789
  H     -10.663294     -0.097380      5.454356
  H      -9.702479     -1.115474      6.579777
  H     -11.159124     -0.254620      7.148320
  H      -8.023168     -0.161811      7.550006
  H      -6.070403      0.177877      8.629189
  H      -4.436822      1.743425      9.698301
  H      -7.481473      7.187418      7.454011
  H      -8.569825      5.812742      7.159238
  H      -8.269246      5.007867      4.882941
  H      -6.733750      3.884654      3.261859
  H      -4.806038      6.062391      7.262950
  H      -8.565776      3.508900      7.563459
  H      -2.032368     -4.042442      8.186387
  H      -3.717211     -4.589856      8.206864
  H      -2.422946     -5.728851      7.737188
  H      -1.990807     -5.864736      5.603771
  H      -0.739972     -6.129464      3.644198
  H      -0.614348     -5.813769      1.171607
  H      -2.838517     -2.077446     -0.213714
  H      -4.561497     -1.810549     -0.633972
  H      -5.794233      0.091589      0.265965
  H      -5.819115      2.127254      1.735841
  H      -1.845827     -0.838848      1.791013
  H      -4.132786     -3.467602      3.786938
  H      -4.770450     -6.541265     13.532791
  H      -6.150479     -5.420483     13.305363
  H      -6.420857     -7.177891     13.470059
  H      -6.570723     -4.884396     11.247739
  H      -5.670663     -7.695662      9.001482
  H      -5.811101     -7.466778      6.512846
  H      -7.538695     -3.057711      4.823465
  H      -5.802809     -3.122979      5.067579
  H      -8.498766     -0.935575      4.051711
  H      -8.129972      1.490667      3.568894
  H      -4.636669     -0.997700      5.943053
  H      -6.770103     -3.537960      9.377426
  N      -2.344755      3.913702      2.785511
  N      -1.887113      3.874692      1.574736
  H      -2.060982      3.047419      0.993808
  H      -1.705469      4.754841      1.090330
