69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.618766615044
  N      -4.170265     -4.758843      2.006667
  C      -4.284530     -5.986465      1.269352
  C      -2.885066     -6.685433      1.256488
  N      -2.431502     -7.076221      2.545745
  C      -3.194790     -8.048497      3.259653
  C      -3.880240     -7.434065      4.502545
  N      -4.527919     -6.188646      4.147628
  Mo     -4.141164     -4.087918      3.885370
  N      -2.381461     -4.772200      4.305766
  C      -1.184549     -5.125112      3.575111
  C      -1.203508     -6.613263      3.109092
  H      -0.293303     -4.963063      4.184727
  H      -1.125192     -4.461460      2.709785
  H      -0.965972     -7.249004      3.963876
  H      -0.395626     -6.706299      2.373986
  H      -4.614257     -8.135551      4.899333
  H      -3.131501     -7.262197      5.284508
  H      -3.953850     -8.466482      2.597456
  H      -2.551157     -8.864005      3.607491
  H      -4.575079     -5.794860      0.234732
  H      -5.043104     -6.627205      1.724314
  H      -2.159084     -6.008044      0.802093
  H      -2.992680     -7.568129      0.612747
  C      -3.605072     -3.695005      1.380601
  C      -3.604786     -3.332992      0.027117
  C      -2.991727     -2.145757     -0.320970
  C      -2.356982     -1.379544      0.652146
  C      -2.371331     -1.804760      1.977454
  C      -1.564161     -1.175189      3.034107
  O      -1.176537     -1.824935      4.007798
  C      -1.253057      0.264370      2.918150
  O      -1.384132      1.034122      2.014416
  Br     -0.551677      0.909307      4.648960
  N      -3.019098     -2.941320      2.328029
  C      -5.865670     -6.072031      4.207156
  C      -6.903899     -6.984164      4.443014
  C      -8.199350     -6.521260      4.326059
  C      -8.445718     -5.198117      3.967131
  C      -7.374079     -4.336268      3.771796
  C      -7.596260     -2.934846      3.360895
  O      -8.709858     -2.441142      3.188668
  C      -6.377694     -2.189759      3.187253
  O      -5.213616     -2.619092      3.390731
  Br     -6.563901     -0.354151      2.673271
  N      -6.111106     -4.774954      3.931154
  C      -2.515390     -5.030571      5.629266
  C      -1.616798     -5.546882      6.569596
  C      -2.093528     -5.818254      7.838082
  C      -3.434801     -5.600122      8.131932
  C      -4.277464     -5.042743      7.172925
  C      -5.697328     -4.844552      7.535675
  O      -6.234651     -5.489305      8.431308
  C      -6.435097     -3.803521      6.802908
  O      -6.000802     -2.975416      6.034564
  Br     -8.327510     -3.807823      7.259849
  N      -3.809978     -4.739034      5.942986
  H      -4.096664     -3.941061     -0.713100
  H      -2.986476     -1.818150     -1.348529
  H      -1.831110     -0.479036      0.384410
  H      -6.705657     -8.012464      4.691659
  H      -9.027450     -7.191387      4.494440
  H      -9.444402     -4.816455      3.832075
  H      -0.590437     -5.729977      6.299996
  H      -1.435778     -6.224367      8.589885
  H      -3.853357     -5.845807      9.094361
  N      -3.232213     -2.491855      4.963929
  N      -2.698990     -1.555548      5.596649
  H      -2.398347     -1.676236      6.563923
  H      -2.549292     -0.644089      5.163749
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.649271090002
  N      -4.165749     -4.746140      2.002656
  C      -4.269931     -5.976076      1.260990
  C      -2.868268     -6.673229      1.250415
  N      -2.412220     -7.067283      2.546023
  C      -3.175424     -8.050352      3.253878
  C      -3.878592     -7.444556      4.490444
  N      -4.536146     -6.202977      4.140043
  Mo     -4.153454     -4.087303      3.903189
  N      -2.378863     -4.773332      4.341160
  C      -1.177727     -5.112055      3.608166
  C      -1.185481     -6.596667      3.121925
  H      -0.286737     -4.950267      4.225471
  H      -1.117726     -4.437134      2.749079
  H      -0.946598     -7.240546      3.974905
  H      -0.367948     -6.678399      2.389048
  H      -4.613431     -8.156327      4.879337
  H      -3.137043     -7.270678      5.282163
  H      -3.928844     -8.472570      2.582044
  H      -2.527251     -8.868039      3.604092
  H      -4.558742     -5.781420      0.222194
  H      -5.028801     -6.622670      1.710858
  H      -2.142712     -5.988449      0.798729
  H      -2.969257     -7.556905      0.597799
  C      -3.604196     -3.680525      1.385775
  C      -3.611170     -3.306699      0.028049
  C      -3.010386     -2.123695     -0.339144
  C      -2.353094     -1.361228      0.617631
  C      -2.335742     -1.783875      1.943322
  C      -1.430404     -1.130266      2.899175
  O      -0.933027     -1.765838      3.827009
  C      -1.117706      0.318258      2.699928
  O      -1.349730      1.043201      1.778880
  Br     -0.211580      1.050568      4.305937
  N      -3.004183     -2.917942      2.331085
  C      -5.877006     -6.089145      4.185188
  C      -6.917710     -7.008583      4.400800
  C      -8.218406     -6.545938      4.271123
  C      -8.469668     -5.217130      3.921110
  C      -7.398560     -4.344965      3.746661
  C      -7.627658     -2.937019      3.347283
  O      -8.749810     -2.456985      3.169598
  C      -6.407778     -2.171519      3.194039
  O      -5.242844     -2.598193      3.406531
  Br     -6.595538     -0.333587      2.697671
  N      -6.132518     -4.784967      3.918163
  C      -2.532493     -5.040715      5.662543
  C      -1.633661     -5.563594      6.601566
  C      -2.112706     -5.853880      7.868073
  C      -3.456159     -5.642748      8.163120
  C      -4.303910     -5.071016      7.210784
  C      -5.721599     -4.879010      7.612117
  O      -6.228678     -5.556182      8.498997
  C      -6.491725     -3.788075      6.949517
  O      -6.065890     -2.923933      6.226403
  Br     -8.374902     -3.801565      7.454745
  N      -3.835413     -4.754971      5.976779
  H      -4.113768     -3.919406     -0.709473
  H      -3.021689     -1.801212     -1.374183
  H      -1.814796     -0.467324      0.333203
  H      -6.717073     -8.043851      4.643269
  H      -9.049647     -7.225262      4.424124
  H      -9.473388     -4.837417      3.777494
  H      -0.599840     -5.738506      6.331374
  H      -1.450822     -6.268090      8.620147
  H      -3.875021     -5.899506      9.128417
  N      -3.296710     -2.504998      5.040746
  N      -2.817150     -1.605734      5.738634
  H      -2.549571     -1.778584      6.717256
  H      -2.656760     -0.660080      5.369868
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.667456062545
  N      -4.155667     -4.749374      1.965749
  C      -4.261570     -5.994834      1.238707
  C      -2.871540     -6.712452      1.226603
  N      -2.400105     -7.095035      2.531414
  C      -3.164360     -8.072180      3.260960
  C      -3.874815     -7.451965      4.485090
  N      -4.545924     -6.219458      4.133651
  Mo     -4.144214     -4.086134      3.896897
  N      -2.342374     -4.789186      4.349278
  C      -1.152591     -5.131416      3.597128
  C      -1.163504     -6.615241      3.099419
  H      -0.250314     -4.969480      4.208487
  H      -1.098919     -4.451151      2.738771
  H      -0.915793     -7.262727      3.954034
  H      -0.341227     -6.698306      2.361943
  H      -4.609339     -8.166117      4.888612
  H      -3.131112     -7.267158      5.277012
  H      -3.920462     -8.507339      2.591687
  H      -2.514060     -8.893477      3.621212
  H      -4.557792     -5.809084      0.194177
  H      -5.024626     -6.633154      1.698335
  H      -2.141182     -6.035839      0.759232
  H      -2.982775     -7.604579      0.574360
  C      -3.590987     -3.687317      1.353748
  C      -3.595057     -3.317933     -0.012629
  C      -2.986744     -2.138483     -0.383858
  C      -2.334104     -1.361879      0.582145
  C      -2.328875     -1.775411      1.914907
  C      -1.443755     -1.103747      2.890292
  O      -0.971891     -1.733321      3.830718
  C      -1.154697      0.388762      2.733432
  O      -1.386621      1.115235      1.814117
  Br     -0.333183      1.132165      4.386326
  N      -2.988631     -2.913358      2.299060
  C      -5.885161     -6.097405      4.179329
  C      -6.935594     -7.012125      4.396879
  C      -8.239453     -6.536153      4.266448
  C      -8.489916     -5.202020      3.916466
  C      -7.413706     -4.330104      3.740723
  C      -7.645712     -2.916416      3.342100
  O      -8.778239     -2.451823      3.169617
  C      -6.421910     -2.129946      3.184878
  O      -5.256245     -2.557074      3.396224
  Br     -6.609873     -0.296983      2.690991
  N      -6.146855     -4.784376      3.912925
  C      -2.512201     -5.049520      5.673061
  C      -1.614582     -5.576055      6.615955
  C      -2.097710     -5.866852      7.887582
  C      -3.443153     -5.648048      8.185833
  C      -4.290356     -5.067269      7.230151
  C      -5.710827     -4.857119      7.642263
  O      -6.217918     -5.545992      8.513829
  C      -6.484260     -3.706397      7.007736
  O      -6.019458     -2.835906      6.330074
  Br     -8.383332     -3.709270      7.467733
  N      -3.820441     -4.757465      5.995126
  H      -4.101595     -3.939267     -0.752489
  H      -2.993243     -1.820156     -1.428291
  H      -1.794814     -0.463121      0.295595
  H      -6.738626     -8.055789      4.640804
  H      -9.079375     -7.217123      4.421611
  H      -9.498687     -4.815870      3.773562
  H      -0.573562     -5.755425      6.344192
  H      -1.432062     -6.286309      8.644774
  H      -3.864375     -5.900878      9.158907
  N      -3.315269     -2.511957      5.040433
  N      -2.854914     -1.658773      5.773269
  H      -2.604509     -1.869649      6.763699
  H      -2.672288     -0.685495      5.452935
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.679728278828
  N      -4.149871     -4.746201      1.931412
  C      -4.254940     -6.005013      1.225654
  C      -2.877616     -6.736176      1.214984
  N      -2.391915     -7.104917      2.522019
  C      -3.151434     -8.073621      3.273010
  C      -3.865731     -7.445006      4.487534
  N      -4.554136     -6.226719      4.135568
  Mo     -4.135930     -4.079248      3.894263
  N      -2.307346     -4.794576      4.359393
  C      -1.135761     -5.138732      3.585502
  C      -1.150587     -6.617580      3.076060
  H      -0.222595     -4.978318      4.183853
  H      -1.093865     -4.452166      2.730882
  H      -0.891834     -7.269297      3.925786
  H      -0.330948     -6.699428      2.334547
  H      -4.591708     -8.161522      4.907550
  H      -3.120093     -7.246864      5.275096
  H      -3.905950     -8.522500      2.608766
  H      -2.498932     -8.891475      3.639547
  H      -4.559605     -5.833279      0.179510
  H      -5.019352     -6.633277      1.697360
  H      -2.143662     -6.071936      0.732817
  H      -2.997022     -7.633376      0.570196
  C      -3.588659     -3.686577      1.322307
  C      -3.598090     -3.322724     -0.048660
  C      -2.994796     -2.136381     -0.412808
  C      -2.348759     -1.351353      0.565603
  C      -2.341731     -1.775719      1.895761
  C      -1.461032     -1.134005      2.900158
  O      -0.962312     -1.787437      3.804076
  C      -1.177562      0.385648      2.799628
  O      -1.418412      1.128138      1.899438
  Br     -0.350888      1.066682      4.474054
  N      -2.985743     -2.910820      2.265826
  C      -5.887672     -6.103252      4.186610
  C      -6.941928     -7.014570      4.410414
  C      -8.244882     -6.533035      4.284776
  C      -8.497995     -5.199299      3.935841
  C      -7.421622     -4.327452      3.754730
  C      -7.662838     -2.914120      3.356393
  O      -8.802089     -2.468218      3.191787
  C      -6.446783     -2.102386      3.187540
  O      -5.278547     -2.515237      3.391902
  Br     -6.662844     -0.278898      2.692466
  N      -6.156667     -4.787408      3.921851
  C      -2.485746     -5.047984      5.682459
  C      -1.593509     -5.572667      6.634288
  C      -2.085665     -5.859751      7.906459
  C      -3.433466     -5.636485      8.200357
  C      -4.269284     -5.056186      7.232792
  C      -5.698313     -4.826198      7.609350
  O      -6.246242     -5.506135      8.455240
  C      -6.433663     -3.635835      6.946602
  O      -5.900219     -2.772278      6.316815
  Br     -8.355186     -3.620158      7.297992
  N      -3.794510     -4.754315      6.008014
  H      -4.104531     -3.948111     -0.786439
  H      -3.001528     -1.813108     -1.456362
  H      -1.811952     -0.447487      0.285487
  H      -6.745659     -8.059048      4.654450
  H      -9.085014     -7.213956      4.444729
  H      -9.507419     -4.812191      3.797289
  H      -0.550669     -5.754820      6.368331
  H      -1.423489     -6.278027      8.668362
  H      -3.861211     -5.883067      9.172605
  N      -3.357771     -2.510432      5.029794
  N      -2.906726     -1.708136      5.818776
  H      -2.679173     -1.965638      6.810466
  H      -2.705401     -0.713443      5.567080
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.689335306666
  N      -4.136005     -4.744549      1.892575
  C      -4.242683     -6.013242      1.207927
  C      -2.878223     -6.758356      1.207667
  N      -2.388701     -7.116605      2.516260
  C      -3.149090     -8.073156      3.281751
  C      -3.865439     -7.435622      4.487381
  N      -4.562516     -6.227100      4.131168
  Mo     -4.123033     -4.071250      3.883393
  N      -2.278393     -4.803232      4.367567
  C      -1.123504     -5.155119      3.578653
  C      -1.145797     -6.628850      3.061552
  H      -0.201967     -5.000365      4.165933
  H      -1.087070     -4.464058      2.727398
  H      -0.882089     -7.285079      3.906520
  H      -0.328478     -6.712087      2.319030
  H      -4.585234     -8.151690      4.919444
  H      -3.119870     -7.228822      5.272295
  H      -3.900607     -8.530911      2.619943
  H      -2.499056     -8.888483      3.655338
  H      -4.548682     -5.855643      0.159547
  H      -5.012904     -6.628874      1.686863
  H      -2.135896     -6.109907      0.716549
  H      -3.004546     -7.659578      0.571839
  C      -3.570643     -3.689324      1.286995
  C      -3.575030     -3.333673     -0.087452
  C      -2.971599     -2.143364     -0.443145
  C      -2.341078     -1.347817      0.543203
  C      -2.343917     -1.775738      1.870959
  C      -1.487455     -1.140859      2.902445
  O      -0.987125     -1.786562      3.804382
  C      -1.243009      0.400042      2.826860
  O      -1.492729      1.130290      1.922445
  Br     -0.480232      1.079854      4.527227
  N      -2.973986     -2.911986      2.229419
  C      -5.890577     -6.098818      4.182721
  C      -6.950411     -7.004652      4.409662
  C      -8.249186     -6.518934      4.281784
  C      -8.499907     -5.187110      3.929425
  C      -7.421197     -4.318231      3.747578
  C      -7.667732     -2.908439      3.343527
  O      -8.808807     -2.474361      3.178746
  C      -6.458851     -2.078240      3.164689
  O      -5.290021     -2.472977      3.367256
  Br     -6.708040     -0.265113      2.660807
  N      -6.160381     -4.781977      3.916174
  C      -2.464857     -5.048022      5.687105
  C      -1.577972     -5.574347      6.644250
  C      -2.074811     -5.858851      7.913821
  C      -3.421844     -5.630505      8.206367
  C      -4.249218     -5.043186      7.236715
  C      -5.679996     -4.806636      7.612816
  O      -6.243415     -5.503212      8.429896
  C      -6.396756     -3.558053      7.006528
  O      -5.830325     -2.656802      6.464491
  Br     -8.318878     -3.549411      7.339072
  N      -3.772123     -4.747913      6.014441
  H      -4.075949     -3.962428     -0.824024
  H      -2.970867     -1.817855     -1.484923
  H      -1.809459     -0.439018      0.269011
  H      -6.757406     -8.048192      4.656183
  H      -9.089815     -7.197418      4.443267
  H      -9.507294     -4.798686      3.788320
  H      -0.536140     -5.761576      6.381818
  H      -1.416187     -6.279697      8.675969
  H      -3.852101     -5.874349      9.177209
  N      -3.396135     -2.514681      4.996293
  N      -2.942584     -1.787259      5.860731
  H      -2.749869     -2.114725      6.839784
  H      -2.713335     -0.781717      5.698496
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.698239701556
  N      -4.125786     -4.736937      1.864276
  C      -4.238223     -6.012407      1.198041
  C      -2.884968     -6.771375      1.207157
  N      -2.392329     -7.123079      2.515646
  C      -3.153611     -8.067163      3.293899
  C      -3.864962     -7.421579      4.496395
  N      -4.566157     -6.218356      4.137763
  Mo     -4.106065     -4.058269      3.881289
  N      -2.250468     -4.808267      4.379827
  C      -1.113013     -5.169938      3.574654
  C      -1.146499     -6.638948      3.051094
  H      -0.181698     -5.023365      4.148507
  H      -1.082093     -4.474878      2.726234
  H      -0.877239     -7.300320      3.890365
  H      -0.333796     -6.723935      2.304988
  H      -4.578473     -8.136502      4.940262
  H      -3.116384     -7.210165      5.276550
  H      -3.905393     -8.530138      2.636252
  H      -2.506466     -8.881768      3.671397
  H      -4.545675     -5.868191      0.147850
  H      -5.014426     -6.615715      1.683367
  H      -2.133924     -6.139090      0.708485
  H      -3.019734     -7.676141      0.579805
  C      -3.555700     -3.685149      1.260847
  C      -3.557549     -3.336737     -0.115818
  C      -2.954538     -2.143419     -0.464596
  C      -2.334798     -1.338930      0.522467
  C      -2.341056     -1.768222      1.848696
  C      -1.499379     -1.136888      2.897165
  O      -0.981421     -1.775079      3.788616
  C      -1.299760      0.419585      2.838166
  O      -1.567713      1.138327      1.931459
  Br     -0.569215      1.099754      4.547533
  N      -2.961582     -2.909200      2.200443
  C      -5.889601     -6.083279      4.194381
  C      -6.954344     -6.983792      4.427714
  C      -8.249092     -6.495409      4.304693
  C      -8.497837     -5.164877      3.950079
  C      -7.417015     -4.300410      3.761943
  C      -7.670802     -2.895920      3.349608
  O      -8.812215     -2.468264      3.187070
  C      -6.468750     -2.051730      3.152512
  O      -5.298600     -2.424522      3.349366
  Br     -6.759717     -0.248814      2.636899
  N      -6.158436     -4.765612      3.926777
  C      -2.439378     -5.043761      5.695915
  C      -1.558479     -5.568418      6.661955
  C      -2.060547     -5.843873      7.929228
  C      -3.408100     -5.610384      8.218471
  C      -4.226157     -5.026932      7.241122
  C      -5.663011     -4.792962      7.596847
  O      -6.245275     -5.491275      8.397328
  C      -6.373918     -3.541011      6.973205
  O      -5.793074     -2.635238      6.451945
  Br     -8.305912     -3.582094      7.212814
  N      -3.743344     -4.737464      6.022185
  H      -4.055266     -3.967727     -0.850426
  H      -2.949075     -1.815704     -1.504860
  H      -1.808641     -0.427887      0.248540
  H      -6.763250     -8.026449      4.675932
  H      -9.089669     -7.171351      4.471341
  H      -9.503796     -4.774973      3.809962
  H      -0.517394     -5.762050      6.404982
  H      -1.405644     -6.263109      8.694242
  H      -3.842497     -5.850390      9.187468
  N      -3.431101     -2.520972      4.955581
  N      -2.969079     -1.907567      5.912318
  H      -2.821467     -2.334414      6.856417
  H      -2.708454     -0.903988      5.863305
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.705265793544
  N      -4.113956     -4.731416      1.837860
  C      -4.231279     -6.010432      1.184315
  C      -2.886036     -6.781569      1.206380
  N      -2.397680     -7.129424      2.516038
  C      -3.162855     -8.061467      3.302376
  C      -3.867911     -7.408235      4.504448
  N      -4.566393     -6.205873      4.140856
  Mo     -4.090662     -4.046840      3.873450
  N      -2.234154     -4.809775      4.386011
  C      -1.108399     -5.183481      3.570669
  C      -1.150546     -6.649994      3.046084
  H      -0.169883     -5.043992      4.133841
  H      -1.079638     -4.487328      2.722990
  H      -0.878653     -7.314527      3.881590
  H      -0.340729     -6.736806      2.298269
  H      -4.577140     -8.121190      4.956513
  H      -3.116915     -7.194982      5.281147
  H      -3.915522     -8.526186      2.647936
  H      -2.520545     -8.876818      3.684208
  H      -4.535321     -5.878598      0.131572
  H      -5.014552     -6.603432      1.671283
  H      -2.125320     -6.163831      0.705309
  H      -3.026877     -7.689177      0.585918
  C      -3.535464     -3.682806      1.235444
  C      -3.528356     -3.342621     -0.142510
  C      -2.924376     -2.147438     -0.484114
  C      -2.321116     -1.332907      0.502703
  C      -2.336402     -1.758374      1.829743
  C      -1.519903     -1.123211      2.898735
  O      -0.991453     -1.754738      3.786560
  C      -1.367763      0.440039      2.854206
  O      -1.643751      1.153720      1.945454
  Br     -0.678690      1.120971      4.574933
  N      -2.948232     -2.908071      2.174378
  C      -5.886920     -6.064940      4.199237
  C      -6.954072     -6.963614      4.436497
  C      -8.246129     -6.478842      4.312351
  C      -8.493245     -5.149924      3.951398
  C      -7.411748     -4.287710      3.761002
  C      -7.673880     -2.891222      3.334269
  O      -8.813825     -2.466529      3.167382
  C      -6.476964     -2.037194      3.119608
  O      -5.305641     -2.384718      3.314700
  Br     -6.812257     -0.244465      2.585671
  N      -6.152888     -4.747842      3.927252
  C      -2.421739     -5.037581      5.698504
  C      -1.543893     -5.561917      6.670370
  C      -2.047747     -5.829824      7.934516
  C      -3.395598     -5.590258      8.222035
  C      -4.208528     -5.007531      7.243031
  C      -5.645308     -4.775816      7.599319
  O      -6.230293     -5.483022      8.392016
  C      -6.347646     -3.507808      7.010398
  O      -5.762315     -2.574634      6.541116
  Br     -8.273769     -3.550124      7.272415
  N      -3.722324     -4.723603      6.021244
  H      -4.019247     -3.976184     -0.877527
  H      -2.909588     -1.819482     -1.523588
  H      -1.801693     -0.419946      0.227610
  H      -6.761993     -8.004280      4.688573
  H      -9.085640     -7.153896      4.481376
  H      -9.498009     -4.761541      3.805744
  H      -0.504293     -5.761651      6.416180
  H      -1.395492     -6.248131      8.701010
  H      -3.830986     -5.826612      9.190366
  N      -3.466338     -2.523002      4.896284
  N      -2.998162     -2.045192      5.940732
  H      -2.904845     -2.576242      6.829136
  H      -2.709543     -1.059018      6.001117
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.708971363789
  N      -4.104198     -4.723015      1.830288
  C      -4.234824     -6.001906      1.180872
  C      -2.898188     -6.790006      1.207995
  N      -2.414898     -7.139668      2.518338
  C      -3.188999     -8.058726      3.309821
  C      -3.878052     -7.395886      4.516474
  N      -4.564779     -6.186909      4.152950
  Mo     -4.068928     -4.034798      3.874965
  N      -2.219752     -4.810809      4.389853
  C      -1.104693     -5.203786      3.566065
  C      -1.162230     -6.670264      3.044155
  H      -0.158401     -5.073156      4.118444
  H      -1.074983     -4.509375      2.716828
  H      -0.889954     -7.338874      3.876429
  H      -0.355785     -6.761357      2.293012
  H      -4.586678     -8.103287      4.977530
  H      -3.118935     -7.187266      5.286723
  H      -3.949506     -8.516526      2.659822
  H      -2.556024     -8.881587      3.692089
  H      -4.536601     -5.876885      0.126320
  H      -5.026146     -6.584244      1.668484
  H      -2.127716     -6.186154      0.705264
  H      -3.050534     -7.698110      0.590447
  C      -3.509476     -3.682971      1.224316
  C      -3.489989     -3.350795     -0.155345
  C      -2.882018     -2.157865     -0.496881
  C      -2.294493     -1.333235      0.487638
  C      -2.319106     -1.749514      1.817234
  C      -1.526362     -1.095325      2.893659
  O      -0.975477     -1.717660      3.774994
  C      -1.436057      0.468581      2.858932
  O      -1.730360      1.176574      1.949791
  Br     -0.796450      1.168328      4.588018
  N      -2.924229     -2.907361      2.162225
  C      -5.883925     -6.033579      4.219073
  C      -6.954738     -6.928106      4.462886
  C      -8.245302     -6.441614      4.345888
  C      -8.486235     -5.111200      3.982078
  C      -7.401455     -4.255210      3.785590
  C      -7.665685     -2.866010      3.341271
  O      -8.802973     -2.436002      3.174451
  C      -6.465702     -2.016917      3.097193
  O      -5.294235     -2.352096      3.287975
  Br     -6.823542     -0.230429      2.541705
  N      -6.140407     -4.715168      3.946918
  C      -2.399196     -5.031791      5.701656
  C      -1.519869     -5.552961      6.676626
  C      -2.021678     -5.808650      7.941729
  C      -3.371498     -5.567373      8.228422
  C      -4.187220     -4.994240      7.247848
  C      -5.631245     -4.800476      7.598826
  O      -6.198373     -5.534584      8.382895
  C      -6.375220     -3.570992      7.004248
  O      -5.831765     -2.613377      6.533589
  Br     -8.306001     -3.736908      7.157576
  N      -3.698089     -4.710902      6.021996
  H      -3.976912     -3.986707     -0.891072
  H      -2.857613     -1.834163     -1.537992
  H      -1.779999     -0.418320      0.208696
  H      -6.763498     -7.968834      4.716390
  H      -9.086927     -7.112818      4.520030
  H      -9.489667     -4.719861      3.833761
  H      -0.481653     -5.759386      6.421387
  H      -1.369275     -6.222599      8.710701
  H      -3.806643     -5.805389      9.196557
  N      -3.477561     -2.498720      4.854262
  N      -3.006945     -2.117409      5.950592
  H      -2.965186     -2.710978      6.794299
  H      -2.697981     -1.147496      6.070145
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.712009165502
  N      -4.094200     -4.726942      1.827698
  C      -4.232877     -6.001709      1.171409
  C      -2.901099     -6.801016      1.199638
  N      -2.426913     -7.156713      2.510557
  C      -3.210720     -8.069135      3.298974
  C      -3.887748     -7.402779      4.511207
  N      -4.563340     -6.186149      4.150683
  Mo     -4.057575     -4.042042      3.872460
  N      -2.219868     -4.820536      4.382982
  C      -1.107886     -5.226856      3.557361
  C      -1.172311     -6.694141      3.039025
  H      -0.158154     -5.100434      4.104788
  H      -1.075491     -4.534648      2.706344
  H      -0.901262     -7.366375      3.868770
  H      -0.366126     -6.784891      2.287202
  H      -4.596464     -8.107141      4.976091
  H      -3.122202     -7.199998      5.277202
  H      -3.977503     -8.516782      2.649614
  H      -2.586925     -8.900472      3.679502
  H      -4.530058     -5.876068      0.115575
  H      -5.030858     -6.579686      1.653965
  H      -2.123427     -6.203466      0.700846
  H      -3.060176     -7.706403      0.579058
  C      -3.481757     -3.693836      1.221024
  C      -3.441318     -3.366046     -0.158712
  C      -2.831970     -2.172695     -0.496242
  C      -2.271039     -1.338062      0.493132
  C      -2.313163     -1.747865      1.824404
  C      -1.559453     -1.071185      2.914964
  O      -0.984624     -1.686562      3.788484
  C      -1.545931      0.486946      2.906291
  O      -1.850225      1.199773      2.002443
  Br     -0.973150      1.190483      4.655492
  N      -2.906273     -2.916008      2.163746
  C      -5.883370     -6.025933      4.219774
  C      -6.953237     -6.922652      4.461140
  C      -8.244733     -6.440198      4.342064
  C      -8.482082     -5.108057      3.977917
  C      -7.397049     -4.251544      3.788431
  C      -7.663170     -2.868754      3.329311
  O      -8.798120     -2.434413      3.158618
  C      -6.458679     -2.027385      3.066440
  O      -5.287254     -2.356583      3.258513
  Br     -6.824147     -0.244063      2.490121
  N      -6.132195     -4.706632      3.952047
  C      -2.390251     -5.046213      5.694001
  C      -1.508519     -5.570083      6.666701
  C      -2.007854     -5.820463      7.933040
  C      -3.356962     -5.568567      8.222565
  C      -4.174829     -4.997203      7.243856
  C      -5.611189     -4.781053      7.605277
  O      -6.174433     -5.498832      8.410220
  C      -6.322036     -3.534426      7.038908
  O      -5.760367     -2.575854      6.590988
  Br     -8.249191     -3.601908      7.295275
  N      -3.688027     -4.719171      6.013029
  H      -3.916598     -4.004646     -0.900279
  H      -2.792121     -1.853042     -1.538562
  H      -1.764116     -0.417637      0.217235
  H      -6.759331     -7.963485      4.713404
  H      -9.087132     -7.111580      4.512452
  H      -9.484800     -4.717774      3.819795
  H      -0.471827     -5.781004      6.407969
  H      -1.355045     -6.231692      8.703471
  H      -3.788676     -5.798306      9.194432
  N      -3.497070     -2.468014      4.828327
  N      -3.030630     -2.108387      5.944873
  H      -3.022666     -2.710295      6.776935
  H      -2.719234     -1.139817      6.061675
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.714503558196
  N      -4.085827     -4.727333      1.837329
  C      -4.238197     -5.997948      1.173202
  C      -2.913406     -6.810384      1.194805
  N      -2.444111     -7.172356      2.505929
  C      -3.238354     -8.077046      3.292782
  C      -3.899410     -7.403946      4.509990
  N      -4.563851     -6.179249      4.155000
  Mo     -4.043836     -4.045806      3.876222
  N      -2.218169     -4.826546      4.373264
  C      -1.110562     -5.248721      3.545766
  C      -1.185421     -6.718185      3.035525
  H      -0.157768     -5.124902      4.089110
  H      -1.074853     -4.562243      2.690076
  H      -0.917016     -7.392125      3.865018
  H      -0.380577     -6.812945      2.281962
  H      -4.609884     -8.102057      4.982075
  H      -3.123876     -7.207339      5.268598
  H      -4.015267     -8.511058      2.646036
  H      -2.625358     -8.919213      3.669587
  H      -4.535538     -5.866492      0.117973
  H      -5.041395     -6.570535      1.654053
  H      -2.130955     -6.217971      0.696898
  H      -3.082701     -7.712315      0.570772
  C      -3.454100     -3.706224      1.227444
  C      -3.392717     -3.383881     -0.153021
  C      -2.780795     -2.192339     -0.491858
  C      -2.241741     -1.348675      0.502457
  C      -2.299164     -1.752366      1.834645
  C      -1.574998     -1.049878      2.928286
  O      -0.966983     -1.652196      3.790123
  C      -1.629965      0.500253      2.932413
  O      -1.950072      1.207546      2.029166
  Br     -1.122180      1.223580      4.695067
  N      -2.882905     -2.924652      2.173080
  C      -5.883896     -6.007855      4.233363
  C      -6.954152     -6.902782      4.476618
  C      -8.246284     -6.415947      4.365861
  C      -8.477145     -5.080812      4.004626
  C      -7.389960     -4.227812      3.812751
  C      -7.652303     -2.849257      3.339542
  O      -8.785014     -2.406634      3.174850
  C      -6.439470     -2.025663      3.045728
  O      -5.269487     -2.361874      3.234518
  Br     -6.791242     -0.246908      2.438509
  N      -6.122981     -4.685482      3.972830
  C      -2.378139     -5.054459      5.687312
  C      -1.491721     -5.578672      6.654305
  C      -1.985699     -5.822777      7.925100
  C      -3.334967     -5.571940      8.217382
  C      -4.160194     -5.003886      7.242503
  C      -5.599958     -4.810867      7.606328
  O      -6.147345     -5.548702      8.405609
  C      -6.335520     -3.589412      7.036694
  O      -5.797919     -2.613865      6.596948
  Br     -8.269391     -3.708948      7.243994
  N      -3.676033     -4.722757      6.009057
  H      -3.858410     -4.025835     -0.898981
  H      -2.726473     -1.880399     -1.536345
  H      -1.740157     -0.423045      0.230176
  H      -6.760664     -7.945174      4.725033
  H      -9.091859     -7.083538      4.538207
  H      -9.478756     -4.686495      3.845343
  H      -0.456770     -5.792955      6.389172
  H      -1.330494     -6.230791      8.695916
  H      -3.763199     -5.805162      9.190581
  N      -3.495093     -2.422722      4.819286
  N      -3.032585     -2.034401      5.928950
  H      -3.042068     -2.613076      6.777837
  H      -2.721727     -1.058654      6.006563
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.716427069188
  N      -4.073973     -4.729865      1.835152
  C      -4.238243     -5.997760      1.166839
  C      -2.921404     -6.821292      1.183309
  N      -2.454185     -7.188197      2.494781
  C      -3.255622     -8.086461      3.281644
  C      -3.903447     -7.408214      4.502174
  N      -4.564062     -6.180491      4.152525
  Mo     -4.031449     -4.054952      3.875087
  N      -2.211255     -4.837662      4.362292
  C      -1.110080     -5.271230      3.530729
  C      -1.193206     -6.741060      3.025845
  H      -0.155064     -5.148924      4.071052
  H      -1.072659     -4.589276      2.671415
  H      -0.927831     -7.416200      3.855494
  H      -0.389474     -6.840291      2.271412
  H      -4.613324     -8.101452      4.982745
  H      -3.118899     -7.214200      5.252799
  H      -4.041284     -8.508662      2.637505
  H      -2.651308     -8.937307      3.653781
  H      -4.537345     -5.859231      0.112908
  H      -5.045405     -6.565084      1.647497
  H      -2.135264     -6.233239      0.685551
  H      -3.098585     -7.720404      0.557346
  C      -3.426673     -3.718042      1.227926
  C      -3.345812     -3.397662     -0.152386
  C      -2.736464     -2.202826     -0.485590
  C      -2.221105     -1.351898      0.517479
  C      -2.290777     -1.759428      1.847005
  C      -1.596994     -1.042144      2.951397
  O      -0.954031     -1.628400      3.797503
  C      -1.744657      0.499781      2.990699
  O      -2.087013      1.203749      2.094165
  Br     -1.343954      1.211912      4.786994
  N      -2.862016     -2.935677      2.178006
  C      -5.882286     -6.001074      4.239725
  C      -6.952438     -6.894720      4.484268
  C      -8.244456     -6.403783      4.380596
  C      -8.471626     -5.067155      4.022349
  C      -7.383655     -4.215591      3.828053
  C      -7.645043     -2.840556      3.344104
  O      -8.776831     -2.393520      3.190642
  C      -6.429056     -2.028252      3.016602
  O      -5.260370     -2.366609      3.199157
  Br     -6.777674     -0.261405      2.372505
  N      -6.116687     -4.675392      3.987420
  C      -2.367004     -5.065822      5.679632
  C      -1.480130     -5.592452      6.642830
  C      -1.970395     -5.825972      7.918216
  C      -3.315588     -5.562789      8.215175
  C      -4.141496     -4.992174      7.242179
  C      -5.577393     -4.777973      7.613111
  O      -6.123076     -5.492385      8.433982
  C      -6.298872     -3.553744      7.032167
  O      -5.746541     -2.606844      6.549673
  Br     -8.235727     -3.631774      7.251057
  N      -3.661433     -4.721951      6.005556
  H      -3.798809     -4.042214     -0.904114
  H      -2.668492     -1.893546     -1.529972
  H      -1.728694     -0.418147      0.254176
  H      -6.759004     -7.938242      4.728113
  H      -9.091902     -7.068603      4.554650
  H      -9.472428     -4.670186      3.863564
  H      -0.447518     -5.813008      6.373457
  H      -1.314679     -6.231758      8.689851
  H      -3.740171     -5.787000      9.192278
  N      -3.505018     -2.405554      4.805301
  N      -3.054905     -2.033242      5.921497
  H      -3.088488     -2.621199      6.767068
  H      -2.738283     -1.058376      6.007993
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.718128175162
  N      -4.061803     -4.731332      1.829642
  C      -4.237985     -5.999006      1.162176
  C      -2.929848     -6.833467      1.175535
  N      -2.462830     -7.200669      2.487943
  C      -3.270227     -8.089985      3.279328
  C      -3.906397     -7.402930      4.500429
  N      -4.566380     -6.175456      4.151317
  Mo     -4.020420     -4.060380      3.868579
  N      -2.203262     -4.841213      4.346529
  C      -1.108905     -5.287132      3.512698
  C      -1.199931     -6.758813      3.018079
  H      -0.152689     -5.163395      4.050702
  H      -1.070283     -4.612839      2.647518
  H      -0.938912     -7.431074      3.851272
  H      -0.397217     -6.867297      2.263877
  H      -4.614832     -8.089629      4.992537
  H      -3.113572     -7.207070      5.242022
  H      -4.064194     -8.502904      2.639408
  H      -2.674123     -8.947348      3.649100
  H      -4.540786     -5.854153      0.110243
  H      -5.048303     -6.559067      1.645843
  H      -2.140605     -6.251376      0.675474
  H      -3.114205     -7.732083      0.551687
  C      -3.401244     -3.728801      1.225137
  C      -3.302813     -3.410945     -0.154380
  C      -2.696401     -2.211473     -0.480034
  C      -2.201414     -1.354557      0.531516
  C      -2.281140     -1.769118      1.857648
  C      -1.609999     -1.048788      2.976984
  O      -0.919090     -1.618787      3.794057
  C      -1.844650      0.482043      3.060187
  O      -2.194148      1.190982      2.172112
  Br     -1.497860      1.163220      4.882944
  N      -2.841965     -2.947246      2.179097
  C      -5.882037     -5.988148      4.248861
  C      -6.953098     -6.877609      4.499427
  C      -8.243708     -6.379845      4.405012
  C      -8.466749     -5.043705      4.046383
  C      -7.377066     -4.196080      3.842257
  C      -7.637009     -2.824997      3.346251
  O      -8.767597     -2.371936      3.209991
  C      -6.420420     -2.026363      2.978272
  O      -5.253487     -2.368253      3.152796
  Br     -6.767361     -0.276745      2.290765
  N      -6.112118     -4.660050      4.000619
  C      -2.355852     -5.064246      5.668067
  C      -1.467316     -5.588903      6.627621
  C      -1.952176     -5.811415      7.907969
  C      -3.294136     -5.544932      8.208508
  C      -4.123714     -4.977573      7.236209
  C      -5.562643     -4.774878      7.611161
  O      -6.098697     -5.491590      8.435519
  C      -6.308962     -3.570576      7.011883
  O      -5.769503     -2.615515      6.530006
  Br     -8.238467     -3.654396      7.288289
  N      -3.647283     -4.712868      5.998015
  H      -3.742754     -4.057901     -0.911476
  H      -2.615794     -1.903975     -1.523657
  H      -1.716301     -0.414468      0.277906
  H      -6.761716     -7.921878      4.740520
  H      -9.093343     -7.039920      4.585148
  H      -9.466535     -4.642813      3.891617
  H      -0.436912     -5.813650      6.354144
  H      -1.294500     -6.213275      8.679716
  H      -3.715420     -5.766110      9.187600
  N      -3.508825     -2.390653      4.780625
  N      -3.071086     -2.023629      5.897245
  H      -3.119143     -2.614228      6.743141
  H      -2.748867     -1.049896      5.992322
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.719542320841
  N      -4.049618     -4.736626      1.822312
  C      -4.235007     -6.003881      1.155728
  C      -2.933803     -6.846849      1.168405
  N      -2.468883     -7.213483      2.481528
  C      -3.282130     -8.094264      3.276669
  C      -3.909833     -7.399600      4.498049
  N      -4.570346     -6.173251      4.146439
  Mo     -4.014328     -4.070784      3.856792
  N      -2.199607     -4.844472      4.326247
  C      -1.109110     -5.301185      3.494042
  C      -1.205603     -6.775671      3.011549
  H      -0.153569     -5.174506      4.031734
  H      -1.068573     -4.635188      2.622911
  H      -0.951092     -7.442587      3.850342
  H      -0.402439     -6.895146      2.260067
  H      -4.616316     -8.080657      4.999857
  H      -3.111329     -7.200304      5.232137
  H      -4.082215     -8.498878      2.639671
  H      -2.693856     -8.956579      3.645071
  H      -4.540582     -5.852389      0.105998
  H      -5.048088     -6.557222      1.641948
  H      -2.141286     -6.270354      0.667619
  H      -3.122357     -7.745685      0.547740
  C      -3.377811     -3.739801      1.222653
  C      -3.263496     -3.420135     -0.153944
  C      -2.660623     -2.214147     -0.466719
  C      -2.184012     -1.355163      0.553252
  C      -2.273896     -1.780175      1.874965
  C      -1.623705     -1.065283      3.014292
  O      -0.879963     -1.616345      3.796167
  C      -1.937813      0.449500      3.142186
  O      -2.311731      1.165184      2.271124
  Br     -1.674434      1.078202      5.001721
  N      -2.825921     -2.962241      2.182892
  C      -5.884313     -5.980571      4.253239
  C      -6.956370     -6.865420      4.510492
  C      -8.245003     -6.361831      4.423438
  C      -8.464356     -5.027541      4.062804
  C      -7.372546     -4.184343      3.848327
  C      -7.631620     -2.816916      3.342797
  O      -8.760320     -2.355843      3.225493
  C      -6.417304     -2.033444      2.934586
  O      -5.251770     -2.378947      3.100524
  Br     -6.767228     -0.303066      2.204102
  N      -6.110224     -4.651784      4.006525
  C      -2.349109     -5.063644      5.650261
  C      -1.458361     -5.588741      6.604650
  C      -1.936022     -5.803144      7.889187
  C      -3.273409     -5.530576      8.195945
  C      -4.106558     -4.963268      7.226341
  C      -5.542660     -4.757613      7.614154
  O      -6.071508     -5.469632      8.446887
  C      -6.290256     -3.541600      7.034588
  O      -5.751820     -2.596435      6.530184
  Br     -8.216749     -3.629949      7.318161
  N      -3.636434     -4.705977      5.984454
  H      -3.689478     -4.066732     -0.918303
  H      -2.568652     -1.904460     -1.508132
  H      -1.705130     -0.409680      0.310932
  H      -6.767852     -7.910029      4.749614
  H      -9.096195     -7.017255      4.609766
  H      -9.462930     -4.623109      3.912497
  H      -0.430890     -5.817911      6.326262
  H      -1.275616     -6.203537      8.658590
  H      -3.689630     -5.745500      9.177990
  N      -3.514172     -2.385318      4.750352
  N      -3.090577     -1.999528      5.864331
  H      -3.144497     -2.576802      6.718012
  H      -2.766097     -1.024992      5.955444
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.720749147045
  N      -4.035671     -4.740697      1.816903
  C      -4.229237     -6.005929      1.148509
  C      -2.934760     -6.857920      1.161178
  N      -2.474369     -7.228340      2.474918
  C      -3.296071     -8.102551      3.269342
  C      -3.917808     -7.404766      4.492167
  N      -4.577713     -6.177491      4.140768
  Mo     -4.010414     -4.085411      3.851429
  N      -2.194698     -4.854596      4.316174
  C      -1.107368     -5.320527      3.485267
  C      -1.210562     -6.796562      3.008731
  H      -0.151931     -5.194792      4.023429
  H      -1.063424     -4.658585      2.611211
  H      -0.965296     -7.460798      3.852414
  H      -0.404168     -6.926311      2.262191
  H      -4.623153     -8.083238      4.999244
  H      -3.115813     -7.205172      5.222013
  H      -4.100544     -8.496828      2.631187
  H      -2.716909     -8.971887      3.635275
  H      -4.535638     -5.846847      0.099960
  H      -5.046321     -6.553247      1.634932
  H      -2.136855     -6.286809      0.662585
  H      -3.126687     -7.755884      0.540460
  C      -3.351365     -3.746680      1.227113
  C      -3.220220     -3.419648     -0.145842
  C      -2.618197     -2.209903     -0.444592
  C      -2.162216     -1.349532      0.581267
  C      -2.270257     -1.778409      1.899648
  C      -1.655262     -1.041629      3.049438
  O      -0.872169     -1.547513      3.821855
  C      -2.018674      0.469371      3.141206
  O      -2.372948      1.156694      2.240790
  Br     -1.745905      1.168844      4.979629
  N      -2.810459     -2.971543      2.196842
  C      -5.890741     -5.979063      4.256877
  C      -6.966042     -6.858723      4.518202
  C      -8.252531     -6.347677      4.439807
  C      -8.467436     -5.012776      4.082446
  C      -7.371546     -4.174743      3.861501
  C      -7.629742     -2.807238      3.355989
  O      -8.756514     -2.335592      3.263563
  C      -6.419277     -2.037627      2.906941
  O      -5.254277     -2.387139      3.058874
  Br     -6.778955     -0.325105      2.141335
  N      -6.111835     -4.648405      4.016344
  C      -2.343559     -5.072044      5.640328
  C      -1.450887     -5.600239      6.591020
  C      -1.922160     -5.808832      7.878745
  C      -3.256489     -5.529902      8.191653
  C      -4.092371     -4.962481      7.223721
  C      -5.524188     -4.750527      7.623805
  O      -6.047876     -5.455194      8.465752
  C      -6.278473     -3.535843      7.041094
  O      -5.745236     -2.603521      6.508249
  Br     -8.198541     -3.625976      7.346249
  N      -3.627324     -4.709396      5.978378
  H      -3.631900     -4.064634     -0.919333
  H      -2.514009     -1.896997     -1.484298
  H      -1.691951     -0.397135      0.348354
  H      -6.782133     -7.905695      4.751678
  H      -9.106167     -6.999295      4.629812
  H      -9.464957     -4.602814      3.938793
  H      -0.425203     -5.833641      6.308787
  H      -1.258565     -6.209482      8.645626
  H      -3.668732     -5.738811      9.176783
  N      -3.523289     -2.398570      4.734844
  N      -3.118720     -2.008561      5.856764
  H      -3.186263     -2.581490      6.710319
  H      -2.788059     -1.034798      5.959299
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.721868901170
  N      -4.019423     -4.743934      1.808826
  C      -4.223209     -6.007307      1.140631
  C      -2.936392     -6.870827      1.156635
  N      -2.483144     -7.243837      2.472103
  C      -3.316127     -8.108132      3.266066
  C      -3.929598     -7.404935      4.489913
  N      -4.583518     -6.173807      4.136929
  Mo     -4.001582     -4.093212      3.841830
  N      -2.184674     -4.860685      4.304769
  C      -1.101919     -5.341290      3.475334
  C      -1.216957     -6.820056      3.008625
  H      -0.144519     -5.219361      4.011171
  H      -1.053970     -4.684750      2.597092
  H      -0.982427     -7.480141      3.858892
  H      -0.407403     -6.963800      2.267698
  H      -4.635482     -8.079770      5.001393
  H      -3.124136     -7.207488      5.216379
  H      -4.125085     -8.491469      2.626584
  H      -2.748409     -8.985576      3.631606
  H      -4.528164     -5.845482      0.091675
  H      -5.045892     -6.545946      1.627646
  H      -2.130923     -6.308741      0.659620
  H      -3.134063     -7.768689      0.536933
  C      -3.322322     -3.753628      1.224572
  C      -3.178042     -3.419778     -0.145168
  C      -2.572559     -2.209995     -0.432854
  C      -2.127421     -1.351966      0.595782
  C      -2.249452     -1.782071      1.911958
  C      -1.655683     -1.029140      3.065047
  O      -0.843245     -1.499090      3.828660
  C      -2.106300      0.460032      3.170014
  O      -2.506697      1.129315      2.275591
  Br     -1.934213      1.150695      5.026881
  N      -2.786827     -2.982770      2.201628
  C      -5.895783     -5.965943      4.264336
  C      -6.976040     -6.837574      4.533841
  C      -8.259791     -6.317453      4.464930
  C      -8.467808     -4.980826      4.108649
  C      -7.365984     -4.151596      3.878550
  C      -7.621272     -2.783601      3.373719
  O      -8.743837     -2.296144      3.311142
  C      -6.414606     -2.032489      2.878965
  O      -5.250073     -2.387744      3.011728
  Br     -6.786214     -0.336607      2.080220
  N      -6.108511     -4.633783      4.026563
  C      -2.329595     -5.071243      5.628822
  C      -1.432973     -5.598564      6.578556
  C      -1.897251     -5.797252      7.869739
  C      -3.231354     -5.515199      8.186927
  C      -4.071620     -4.954830      7.218335
  C      -5.503038     -4.754375      7.622030
  O      -6.017331     -5.460789      8.468730
  C      -6.284230     -3.570004      7.012380
  O      -5.772483     -2.631783      6.470575
  Br     -8.192685     -3.676031      7.364841
  N      -3.610581     -4.704312      5.969660
  H      -3.582142     -4.061124     -0.926127
  H      -2.458702     -1.893904     -1.471341
  H      -1.658415     -0.397304      0.367874
  H      -6.798642     -7.886919      4.764124
  H      -9.116721     -6.963612      4.661155
  H      -9.463582     -4.563329      3.972394
  H      -0.409018     -5.837350      6.293014
  H      -1.229867     -6.195462      8.635209
  H      -3.640702     -5.719692      9.174469
  N      -3.526115     -2.404691      4.709855
  N      -3.138396     -2.004746      5.840846
  H      -3.219455     -2.569401      6.696222
  H      -2.804441     -1.031799      5.944545
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.722838492024
  N      -4.005247     -4.748577      1.798404
  C      -4.214174     -6.010018      1.129043
  C      -2.933014     -6.881571      1.151736
  N      -2.489494     -7.255511      2.470279
  C      -3.332429     -8.112406      3.261830
  C      -3.941502     -7.405650      4.485332
  N      -4.590642     -6.171896      4.129848
  Mo     -4.000097     -4.100527      3.828540
  N      -2.179620     -4.862042      4.292000
  C      -1.099807     -5.355100      3.464966
  C      -1.223151     -6.836766      3.011043
  H      -0.140887     -5.234878      3.998249
  H      -1.049158     -4.705085      2.581848
  H      -0.999520     -7.490468      3.869045
  H      -0.409533     -6.993643      2.277396
  H      -4.647873     -8.078520      4.998449
  H      -3.134678     -7.208910      5.210634
  H      -4.143190     -8.487450      2.619905
  H      -2.774259     -8.995904      3.628094
  H      -4.514006     -5.847651      0.078636
  H      -5.042056     -6.542443      1.613992
  H      -2.120888     -6.326359      0.658010
  H      -3.133442     -7.779091      0.532319
  C      -3.298376     -3.760662      1.218864
  C      -3.140087     -3.420520     -0.147311
  C      -2.530398     -2.210833     -0.423845
  C      -2.097218     -1.357272      0.611904
  C      -2.236543     -1.790284      1.925212
  C      -1.665874     -1.031296      3.086267
  O      -0.830074     -1.474634      3.839954
  C      -2.185272      0.434177      3.214770
  O      -2.605762      1.103286      2.329452
  Br     -1.985526      1.129420      5.066930
  N      -2.770832     -2.993870      2.203667
  C      -5.902155     -5.957629      4.267149
  C      -6.984463     -6.824068      4.544204
  C      -8.266554     -6.298801      4.482428
  C      -8.470623     -4.960381      4.127575
  C      -7.365720     -4.136909      3.890999
  C      -7.619359     -2.766920      3.391937
  O      -8.735784     -2.263151      3.365472
  C      -6.418908     -2.033053      2.851416
  O      -5.255105     -2.393957      2.960655
  Br     -6.803943     -0.351940      2.025410
  N      -6.109490     -4.624694      4.031008
  C      -2.319780     -5.065489      5.616380
  C      -1.417649     -5.589216      6.564684
  C      -1.874778     -5.781205      7.858432
  C      -3.209357     -5.500744      8.179171
  C      -4.055818     -4.948177      7.211768
  C      -5.487405     -4.764736      7.620912
  O      -5.984529     -5.473229      8.476452
  C      -6.285941     -3.585720      7.026183
  O      -5.793445     -2.645919      6.469843
  Br     -8.188883     -3.710308      7.401511
  N      -3.599859     -4.698171      5.960008
  H      -3.536278     -4.058213     -0.935465
  H      -2.404914     -1.891085     -1.459923
  H      -1.626853     -0.401633      0.391864
  H      -6.810980     -7.874470      4.772336
  H      -9.124695     -6.941519      4.683676
  H      -9.465101     -4.538083      3.998353
  H      -0.395571     -5.830825      6.275442
  H      -1.203490     -6.176034      8.622015
  H      -3.615111     -5.703684      9.168324
  N      -3.541206     -2.407255      4.683171
  N      -3.171981     -1.983735      5.814849
  H      -3.268913     -2.530673      6.679463
  H      -2.839759     -1.010522      5.902774
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.723929078396
  N      -3.990894     -4.751661      1.787563
  C      -4.201478     -6.010310      1.114792
  C      -2.925378     -6.889070      1.147260
  N      -2.494747     -7.264812      2.469730
  C      -3.347889     -8.116688      3.256073
  C      -3.956626     -7.409061      4.478580
  N      -4.600634     -6.172410      4.121024
  Mo     -4.003132     -4.107504      3.816444
  N      -2.175039     -4.865265      4.283807
  C      -1.097390     -5.367757      3.458596
  C      -1.228872     -6.851249      3.016210
  H      -0.136711     -5.251175      3.989307
  H      -1.043948     -4.722469      2.572040
  H      -1.016990     -7.498580      3.881834
  H      -0.410500     -7.020697      2.290757
  H      -4.664646     -8.081936      4.989085
  H      -3.151043     -7.213526      5.206109
  H      -4.157904     -8.484895      2.609507
  H      -2.798350     -9.005575      3.623420
  H      -4.491500     -5.848725      0.061485
  H      -5.035499     -6.538180      1.594097
  H      -2.105986     -6.339802      0.659187
  H      -3.127195     -7.785245      0.526124
  C      -3.274903     -3.765466      1.213967
  C      -3.101104     -3.418965     -0.148237
  C      -2.483573     -2.211577     -0.414879
  C      -2.062896     -1.364257      0.630150
  C      -2.226098     -1.797387      1.941002
  C      -1.688452     -1.026327      3.108007
  O      -0.835468     -1.439370      3.859494
  C      -2.225158      0.435343      3.212200
  O      -2.693333      1.072064      2.326139
  Br     -1.996119      1.186730      5.036123
  N      -2.757711     -3.001615      2.207753
  C      -5.910983     -5.952335      4.267296
  C      -6.995135     -6.814315      4.550362
  C      -8.275627     -6.284998      4.494628
  C      -8.476342     -4.943561      4.143622
  C      -7.369133     -4.124856      3.904295
  C      -7.620620     -2.750122      3.418372
  O      -8.728492     -2.229374      3.433125
  C      -6.427809     -2.030340      2.834629
  O      -5.265356     -2.397232      2.914849
  Br     -6.827824     -0.356185      1.998117
  N      -6.113795     -4.618211      4.034237
  C      -2.311255     -5.063732      5.607448
  C      -1.403213     -5.584987      6.553886
  C      -1.853288     -5.773683      7.849306
  C      -3.188612     -5.495937      8.174152
  C      -4.041582     -4.949390      7.209792
  C      -5.472681     -4.780213      7.626075
  O      -5.956328     -5.498537      8.481580
  C      -6.286921     -3.603726      7.051899
  O      -5.813370     -2.657535      6.490152
  Br     -8.185970     -3.742714      7.451597
  N      -3.591345     -4.697644      5.955185
  H      -3.490086     -4.053190     -0.943123
  H      -2.344199     -1.888606     -1.448017
  H      -1.589118     -0.408481      0.418811
  H      -6.825471     -7.865705      4.776000
  H      -9.134450     -6.925404      4.698790
  H      -9.469684     -4.517063      4.021905
  H      -0.382869     -5.827936      6.260595
  H      -1.177994     -6.165827      8.610374
  H      -3.590124     -5.698732      9.164818
  N      -3.563002     -2.418070      4.667382
  N      -3.215526     -1.972594      5.798923
  H      -3.326845     -2.506792      6.670230
  H      -2.886818     -0.999661      5.869898
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.724930095284
  N      -3.976244     -4.755171      1.775436
  C      -4.188382     -6.011844      1.100055
  C      -2.917325     -6.897839      1.142605
  N      -2.498401     -7.273144      2.468983
  C      -3.359420     -8.120347      3.251872
  C      -3.968801     -7.410264      4.472372
  N      -4.609224     -6.172014      4.112135
  Mo     -4.005668     -4.112567      3.803329
  N      -2.168672     -4.868865      4.274694
  C      -1.094264     -5.379219      3.449760
  C      -1.232737     -6.864319      3.019591
  H      -0.131610     -5.264775      3.977374
  H      -1.039285     -4.739519      2.559380
  H      -1.031120     -7.504787      3.892613
  H      -0.410794     -7.046294      2.300876
  H      -4.678886     -8.082246      4.980939
  H      -3.164755     -7.214568      5.201915
  H      -4.168802     -8.484263      2.602145
  H      -2.816537     -9.012834      3.620882
  H      -4.467923     -5.850932      0.043840
  H      -5.028537     -6.535740      1.573277
  H      -2.091651     -6.354001      0.659193
  H      -3.120569     -7.793103      0.520634
  C      -3.252002     -3.772021      1.206042
  C      -3.063532     -3.421556     -0.152144
  C      -2.438242     -2.215305     -0.411488
  C      -2.029030     -1.372079      0.641683
  C      -2.211490     -1.807280      1.949799
  C      -1.705949     -1.026777      3.122810
  O      -0.849115     -1.418764      3.882037
  C      -2.289988      0.415607      3.232261
  O      -2.804459      1.029843      2.355173
  Br     -2.033129      1.192850      5.038963
  N      -2.743857     -3.009904      2.206685
  C      -5.917601     -5.945178      4.267537
  C      -7.003582     -6.802550      4.557556
  C      -8.282161     -6.268729      4.509211
  C      -8.479475     -4.924652      4.163053
  C      -7.370789     -4.110381      3.919930
  C      -7.619344     -2.730081      3.448199
  O      -8.716757     -2.193164      3.503278
  C      -6.435946     -2.024487      2.818895
  O      -5.275965     -2.398751      2.866247
  Br     -6.851453     -0.354012      1.979685
  N      -6.116447     -4.609547      4.037305
  C      -2.301002     -5.062535      5.598323
  C      -1.388379     -5.581140      6.542825
  C      -1.832217     -5.766759      7.840369
  C      -3.166780     -5.490137      8.169843
  C      -4.024729     -4.948510      7.207930
  C      -5.454861     -4.780741      7.629927
  O      -5.938624     -5.510536      8.475996
  C      -6.275379     -3.608068      7.060180
  O      -5.810388     -2.660216      6.493841
  Br     -8.174960     -3.749387      7.469207
  N      -3.580300     -4.696655      5.951092
  H      -3.447947     -4.052732     -0.951871
  H      -2.287427     -1.890024     -1.442009
  H      -1.552495     -0.415318      0.438477
  H      -6.837473     -7.854802      4.781700
  H      -9.142051     -6.906467      4.716843
  H      -9.472148     -4.494067      4.050194
  H      -0.369541     -5.825205      6.245329
  H      -1.153163     -6.155093      8.600018
  H      -3.563284     -5.690334      9.163079
  N      -3.588620     -2.426590      4.654464
  N      -3.264518     -1.964053      5.786480
  H      -3.391983     -2.491564      6.659571
  H      -2.940836     -0.988602      5.847515
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.725857590976
  N      -3.961284     -4.755910      1.763397
  C      -4.176897     -6.011643      1.087218
  C      -2.911979     -6.906305      1.139731
  N      -2.503143     -7.279144      2.469684
  C      -3.370869     -8.120558      3.251184
  C      -3.981348     -7.405594      4.468352
  N      -4.618598     -6.166462      4.104679
  Mo     -4.007103     -4.112618      3.790597
  N      -2.161454     -4.870876      4.266812
  C      -1.091745     -5.389194      3.441282
  C      -1.236961     -6.875831      3.023102
  H      -0.127069     -5.275551      3.965767
  H      -1.035618     -4.755954      2.546580
  H      -1.044691     -7.509784      3.902958
  H      -0.412609     -7.070863      2.309974
  H      -4.694619     -8.074840      4.976052
  H      -3.179059     -7.209406      5.199573
  H      -4.180200     -8.481567      2.599568
  H      -2.834096     -9.015617      3.622775
  H      -4.446589     -5.850507      0.028483
  H      -5.023480     -6.530579      1.554856
  H      -2.080423     -6.368521      0.659520
  H      -3.117711     -7.801248      0.518264
  C      -3.227583     -3.778261      1.197049
  C      -3.023366     -3.427971     -0.157324
  C      -2.389069     -2.222926     -0.411671
  C      -1.990654     -1.380135      0.646668
  C      -2.191146     -1.816010      1.952495
  C      -1.716703     -1.026655      3.131708
  O      -0.860200     -1.400939      3.901061
  C      -2.343240      0.396827      3.240188
  O      -2.904252      0.979614      2.369587
  Br     -2.074263      1.198539      5.032960
  N      -2.727585     -3.015966      2.202466
  C      -5.923998     -5.930332      4.268844
  C      -7.013106     -6.781551      4.566381
  C      -8.288800     -6.241554      4.524835
  C      -8.481082     -4.895708      4.182504
  C      -7.370524     -4.086761      3.934517
  C      -7.614893     -2.701577      3.474163
  O      -8.699979     -2.148473      3.567663
  C      -6.441140     -2.009337      2.801992
  O      -5.285322     -2.392990      2.815315
  Br     -6.871545     -0.341067      1.964145
  N      -6.117875     -4.592646      4.040044
  C      -2.290237     -5.058357      5.591035
  C      -1.372286     -5.570561      6.533488
  C      -1.808813     -5.752332      7.833937
  C      -3.142941     -5.483471      8.167496
  C      -4.008350     -4.952792      7.206557
  C      -5.441628     -4.810635      7.633490
  O      -5.902580     -5.542144      8.490813
  C      -6.292793     -3.658870      7.066690
  O      -5.859233     -2.714691      6.469892
  Br     -8.180892     -3.817710      7.528886
  N      -3.569134     -4.695316      5.948978
  H      -3.404162     -4.057292     -0.960317
  H      -2.226725     -1.898457     -1.440486
  H      -1.511049     -0.422784      0.450004
  H      -6.851481     -7.834664      4.790420
  H      -9.151025     -6.875151      4.736163
  H      -9.472902     -4.460391      4.078032
  H      -0.354385     -5.813486      6.231236
  H      -1.124883     -6.134031      8.592858
  H      -3.534297     -5.686029      9.162581
  N      -3.613068     -2.429711      4.641389
  N      -3.309657     -1.952617      5.772787
  H      -3.453742     -2.475042      6.645454
  H      -2.988897     -0.974121      5.828557
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.726736445011
  N      -3.947860     -4.758787      1.753631
  C      -4.167491     -6.013205      1.076061
  C      -2.907168     -6.914503      1.135890
  N      -2.506125     -7.284427      2.468047
  C      -3.378373     -8.121788      3.248111
  C      -3.990064     -7.403174      4.462837
  N      -4.625571     -6.163775      4.096185
  Mo     -4.009861     -4.115788      3.778253
  N      -2.157874     -4.872952      4.257500
  C      -1.091632     -5.396760      3.431743
  C      -1.239729     -6.885387      3.024112
  H      -0.125834     -5.280314      3.953761
  H      -1.035742     -4.770133      2.532558
  H      -1.054784     -7.513864      3.909312
  H      -0.413779     -7.090767      2.315660
  H      -4.706111     -8.069872      4.969747
  H      -3.189456     -7.206679      5.195168
  H      -4.187971     -8.480174      2.595345
  H      -2.846134     -9.018386      3.621456
  H      -4.429874     -5.848970      0.016119
  H      -5.019149     -6.528092      1.538883
  H      -2.071446     -6.381046      0.658149
  H      -3.114534     -7.809548      0.515630
  C      -3.204130     -3.785368      1.191019
  C      -2.981941     -3.436742     -0.158965
  C      -2.340644     -2.231772     -0.405991
  C      -1.955469     -1.387130      0.655269
  C      -2.175167     -1.823101      1.958473
  C      -1.732998     -1.029077      3.148799
  O      -0.879012     -1.389109      3.928182
  C      -2.397659      0.375185      3.252572
  O      -2.993978      0.926990      2.385159
  Br     -2.121696      1.199437      5.034399
  N      -2.715056     -3.022345      2.200936
  C      -5.928415     -5.919444      4.269035
  C      -7.019891     -6.765629      4.573729
  C      -8.292941     -6.219918      4.541828
  C      -8.481018     -4.872696      4.204749
  C      -7.369084     -4.068910      3.948791
  C      -7.610252     -2.679344      3.499155
  O      -8.682314     -2.111005      3.628940
  C      -6.449140     -2.000412      2.783795
  O      -5.298643     -2.394635      2.761604
  Br     -6.898712     -0.337334      1.944061
  N      -6.118165     -4.580399      4.041313
  C      -2.282982     -5.057324      5.582352
  C      -1.360591     -5.565471      6.521826
  C      -1.790871     -5.746939      7.824504
  C      -3.124021     -5.484208      8.162410
  C      -3.994063     -4.957383      7.203321
  C      -5.427767     -4.826811      7.635755
  O      -5.884995     -5.575767      8.480217
  C      -6.287243     -3.674361      7.085792
  O      -5.863906     -2.721168      6.495432
  Br     -8.170813     -3.846677      7.561753
  N      -3.560028     -4.696123      5.945235
  H      -3.355337     -4.064676     -0.966258
  H      -2.164683     -1.909708     -1.433167
  H      -1.474008     -0.429529      0.465220
  H      -6.861451     -7.819422      4.796643
  H      -9.157063     -6.849196      4.757992
  H      -9.471929     -4.432758      4.111080
  H      -0.343820     -5.807031      6.214842
  H      -1.103121     -6.124841      8.581860
  H      -3.510672     -5.689031      9.158764
  N      -3.642898     -2.431471      4.624537
  N      -3.359688     -1.934163      5.753783
  H      -3.519831     -2.446753      6.627839
  H      -3.044362     -0.953144      5.803197
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.727547860559
  N      -3.936474     -4.760253      1.746284
  C      -4.160400     -6.013176      1.067468
  C      -2.903806     -6.920041      1.132849
  N      -2.509064     -7.287190      2.466639
  C      -3.385286     -8.121973      3.244725
  C      -3.999173     -7.401329      4.457306
  N      -4.632222     -6.161202      4.088105
  Mo     -4.013315     -4.117663      3.768204
  N      -2.156529     -4.873417      4.251311
  C      -1.092752     -5.401295      3.425537
  C      -1.242195     -6.891739      3.025528
  H      -0.125872     -5.281153      3.945041
  H      -1.037691     -4.780135      2.522548
  H      -1.063081     -7.516858      3.914225
  H      -0.414904     -7.104552      2.321013
  H      -4.718367     -8.066276      4.962079
  H      -3.200749     -7.205738      5.191915
  H      -4.194490     -8.478352      2.590282
  H      -2.856686     -9.019710      3.620064
  H      -4.417417     -5.845318      0.006781
  H      -5.016323     -6.524016      1.526575
  H      -2.064684     -6.390580      0.656576
  H      -3.112882     -7.815637      0.514083
  C      -3.182685     -3.790808      1.187002
  C      -2.940878     -3.446847     -0.159615
  C      -2.291164     -2.244677     -0.400801
  C      -1.917749     -1.396598      0.659675
  C      -2.159405     -1.826508      1.961333
  C      -1.745154     -1.024997      3.159184
  O      -0.901486     -1.376160      3.953357
  C      -2.438603      0.364585      3.250349
  O      -3.060423      0.886010      2.382046
  Br     -2.145265      1.224247      5.013439
  N      -2.704926     -3.024948      2.200063
  C      -5.932584     -5.908978      4.268735
  C      -7.026713     -6.750286      4.579607
  C      -8.297189     -6.198679      4.557773
  C      -8.480894     -4.849246      4.227168
  C      -7.366996     -4.050737      3.964139
  C      -7.604867     -2.656509      3.526685
  O      -8.663865     -2.074423      3.691805
  C      -6.458621     -1.989614      2.769610
  O      -5.314876     -2.395596      2.710042
  Br     -6.929011     -0.330051      1.932460
  N      -6.117901     -4.568401      4.042668
  C      -2.277981     -5.055885      5.576053
  C      -1.349891     -5.559447      6.512466
  C      -1.773886     -5.742083      7.816946
  C      -3.107618     -5.488463      8.158845
  C      -3.983086     -4.966128      7.201403
  C      -5.417245     -4.854637      7.638861
  O      -5.864387     -5.619854      8.474158
  C      -6.290844     -3.705720      7.105560
  O      -5.882707     -2.746430      6.514415
  Br     -8.165655     -3.895190      7.604215
  N      -3.553718     -4.697888      5.943526
  H      -3.305493     -4.074594     -0.971009
  H      -2.099810     -1.928538     -1.427253
  H      -1.431641     -0.440985      0.473216
  H      -6.871206     -7.805044      4.800096
  H      -9.163336     -6.823661      4.778170
  H      -9.470475     -4.404077      4.144919
  H      -0.333656     -5.797567      6.201082
  H      -1.081649     -6.115754      8.572315
  H      -3.490053     -5.698169      9.155652
  N      -3.674984     -2.431758      4.609068
  N      -3.409121     -1.915537      5.736663
  H      -3.585955     -2.417110      6.612998
  H      -3.099014     -0.933759      5.781715
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.728297618709
  N      -3.925750     -4.761194      1.740670
  C      -4.154051     -6.012306      1.060050
  C      -2.900785     -6.923949      1.129185
  N      -2.511218     -7.288888      2.464539
  C      -3.391050     -8.122558      3.239999
  C      -4.007855     -7.401493      4.450832
  N      -4.637870     -6.160209      4.079781
  Mo     -4.016029     -4.120072      3.759397
  N      -2.156685     -4.873344      4.246038
  C      -1.094226     -5.404428      3.420708
  C      -1.244124     -6.896265      3.026537
  H      -0.126524     -5.280100      3.937913
  H      -1.040024     -4.788190      2.514326
  H      -1.069898     -7.519539      3.917430
  H      -0.415577     -7.114052      2.325277
  H      -4.730115     -8.065549      4.952464
  H      -3.211741     -7.207624      5.188480
  H      -4.199167     -8.477243      2.583264
  H      -2.865218     -9.021164      3.617152
  H      -4.407589     -5.840277     -0.000871
  H      -5.013436     -6.519258      1.516596
  H      -2.058872     -6.398280      0.653594
  H      -3.111683     -7.820227      0.511999
  C      -3.162523     -3.795411      1.184604
  C      -2.899281     -3.458685     -0.159579
  C      -2.242107     -2.259815     -0.395534
  C      -1.881868     -1.407057      0.663555
  C      -2.144973     -1.829717      1.963508
  C      -1.758419     -1.022039      3.168672
  O      -0.922469     -1.363012      3.974178
  C      -2.477413      0.354897      3.245319
  O      -3.121500      0.846654      2.376167
  Br     -2.188048      1.241731      4.996126
  N      -2.696462     -3.025850      2.199983
  C      -5.935623     -5.900544      4.267641
  C      -7.032567     -6.736676      4.584027
  C      -8.300139     -6.178396      4.573121
  C      -8.479019     -4.826034      4.249897
  C      -7.362741     -4.033353      3.979755
  C      -7.596890     -2.634714      3.553764
  O      -8.641609     -2.039502      3.755840
  C      -6.467771     -1.979526      2.755658
  O      -5.332761     -2.398796      2.657611
  Br     -6.957894     -0.321642      1.924595
  N      -6.115982     -4.558260      4.043631
  C      -2.274866     -5.054832      5.570692
  C      -1.340955     -5.554578      6.503992
  C      -1.759465     -5.739301      7.809759
  C      -3.094348     -5.494529      8.155187
  C      -3.974762     -4.975136      7.199729
  C      -5.408918     -4.882172      7.641550
  O      -5.847481     -5.665582      8.464167
  C      -6.292979     -3.730263      7.131113
  O      -5.894659     -2.763859      6.545003
  Br     -8.159322     -3.932427      7.649311
  N      -3.549552     -4.699423      5.942516
  H      -3.253011     -4.087460     -0.975016
  H      -2.034935     -1.950832     -1.421355
  H      -1.391830     -0.452906      0.480101
  H      -6.880221     -7.792686      4.800712
  H      -9.168453     -6.798868      4.797578
  H      -9.466715     -4.374828      4.179449
  H      -0.324948     -5.788586      6.188927
  H      -1.062904     -6.109339      8.562919
  H      -3.473315     -5.709784      9.151990
  N      -3.706807     -2.431581      4.592255
  N      -3.454805     -1.896152      5.715757
  H      -3.647253     -2.383987      6.596663
  H      -3.148978     -0.914036      5.755037
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.729001457381
  N      -3.916542     -4.760642      1.736769
  C      -4.147899     -6.009768      1.053691
  C      -2.897172     -6.925057      1.126049
  N      -2.512480     -7.288587      2.463030
  C      -3.395281     -8.123127      3.234735
  C      -4.016769     -7.403727      4.444044
  N      -4.643645     -6.160960      4.071877
  Mo     -4.019236     -4.122280      3.752486
  N      -2.158102     -4.872047      4.243147
  C      -1.095684     -5.404965      3.418483
  C      -1.245750     -6.897586      3.028322
  H      -0.127280     -5.277487      3.933660
  H      -1.042100     -4.792207      2.509723
  H      -1.075770     -7.519947      3.920606
  H      -0.415625     -7.118243      2.329901
  H      -4.741588     -8.068569      4.940883
  H      -3.223805     -7.211664      5.185904
  H      -4.200823     -8.477210      2.574555
  H      -2.870825     -9.022005      3.613414
  H      -4.398386     -5.834632     -0.007487
  H      -5.010047     -6.513790      1.508046
  H      -2.052732     -6.402899      0.651118
  H      -3.109458     -7.821852      0.510066
  C      -3.145564     -3.798341      1.183299
  C      -2.860115     -3.471245     -0.158903
  C      -2.193983     -2.277189     -0.392467
  C      -1.845880     -1.419208      0.664583
  C      -2.131394     -1.831510      1.963160
  C      -1.768926     -1.014757      3.170560
  O      -0.945884     -1.347654      3.991652
  C      -2.507827      0.353015      3.230335
  O      -3.167239      0.819551      2.358685
  Br     -2.218089      1.272147      4.963856
  N      -2.690949     -3.023616      2.199985
  C      -5.938889     -5.894830      4.266391
  C      -7.038977     -6.725395      4.587828
  C      -8.303138     -6.159976      4.588454
  C      -8.476822     -4.804021      4.273696
  C      -7.358038     -4.017580      3.997132
  C      -7.587894     -2.613802      3.584474
  O      -8.617185     -2.006854      3.824706
  C      -6.478486     -1.969053      2.746228
  O      -5.354329     -2.402365      2.607507
  Br     -6.986783     -0.308736      1.928366
  N      -6.114022     -4.550700      4.045189
  C      -2.273431     -5.053922      5.567172
  C      -1.333777     -5.550978      6.497331
  C      -1.747534     -5.739149      7.803725
  C      -3.083926     -5.503429      8.152259
  C      -3.968994     -4.986263      7.199479
  C      -5.403113     -4.911894      7.644367
  O      -5.834063     -5.713894      8.452621
  C      -6.297873     -3.757894      7.155092
  O      -5.908771     -2.785954      6.572065
  Br     -8.156289     -3.971088      7.691121
  N      -3.547713     -4.701608      5.943152
  H      -3.202689     -4.102725     -0.977073
  H      -1.970035     -1.977446     -1.417662
  H      -1.349920     -0.467676      0.482644
  H      -6.890501     -7.782964      4.799632
  H      -9.173573     -6.776084      4.816638
  H      -9.462264     -4.346290      4.215638
  H      -0.317613     -5.779978      6.179266
  H      -1.046765     -6.106136      8.554476
  H      -3.459928     -5.725125      9.148716
  N      -3.739371     -2.433296      4.578568
  N      -3.499350     -1.879762      5.697148
  H      -3.706223     -2.353337      6.582640
  H      -3.197901     -0.896840      5.729183
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.729682214345
  N      -3.908022     -4.758974      1.734384
  C      -4.142019     -6.005983      1.048202
  C      -2.893677     -6.924545      1.123034
  N      -2.513227     -7.287657      2.461550
  C      -3.398225     -8.124497      3.228967
  C      -4.025203     -7.408345      4.437182
  N      -4.649287     -6.164073      4.064749
  Mo     -4.021706     -4.125592      3.747181
  N      -2.159930     -4.870269      4.241102
  C      -1.096869     -5.404413      3.417137
  C      -1.247349     -6.897426      3.029933
  H      -0.127999     -5.274860      3.930829
  H      -1.043512     -4.794118      2.506727
  H      -1.081149     -7.519124      3.923352
  H      -0.415491     -7.119870      2.333998
  H      -4.751949     -8.075147      4.928498
  H      -3.235653     -7.217899      5.183537
  H      -4.200443     -8.478469      2.564738
  H      -2.874009     -9.023343      3.608306
  H      -4.390190     -5.828154     -0.013066
  H      -5.006295     -6.507770      1.500877
  H      -2.046752     -6.405877      0.648766
  H      -3.107341     -7.821580      0.507942
  C      -3.130739     -3.799764      1.183179
  C      -2.822610     -3.483597     -0.156846
  C      -2.147368     -2.294456     -0.389720
  C      -1.811594     -1.430803      0.665650
  C      -2.118664     -1.832869      1.962500
  C      -1.777926     -1.006839      3.169759
  O      -0.967612     -1.330092      4.006461
  C      -2.531214      0.355380      3.210945
  O      -3.198181      0.801701      2.334329
  Br     -2.258776      1.298031      4.933330
  N      -2.687198     -3.019603      2.200676
  C      -5.942104     -5.892166      4.265512
  C      -7.045857     -6.716384      4.591820
  C      -8.305855     -6.142977      4.604457
  C      -8.473644     -4.783362      4.298527
  C      -7.352221     -4.003825      4.015341
  C      -7.577569     -2.594853      3.615676
  O      -8.590041     -1.977327      3.894817
  C      -6.490311     -1.959777      2.738217
  O      -5.379192     -2.407646      2.557842
  Br     -7.014776     -0.294171      1.938189
  N      -6.111619     -4.546178      4.047284
  C      -2.272829     -5.053578      5.564579
  C      -1.328141     -5.549441      6.491396
  C      -1.737831     -5.742049      7.798052
  C      -3.075399     -5.514538      8.149374
  C      -3.964375     -4.998496      7.199767
  C      -5.398455     -4.940225      7.646427
  O      -5.823971     -5.758715      8.440508
  C      -6.301566     -3.782790      7.176826
  O      -5.919083     -2.807300      6.595288
  Br     -8.152384     -4.001183      7.731519
  N      -3.546982     -4.704487      5.944428
  H      -3.153836     -4.119055     -0.976694
  H      -1.906452     -2.004581     -1.413924
  H      -1.309671     -0.481888      0.485078
  H      -6.902405     -7.775754      4.798243
  H      -9.178501     -6.754494      4.836593
  H      -9.456452     -4.318647      4.253121
  H      -0.311644     -5.773270      6.170848
  H      -1.033259     -6.107098      8.546220
  H      -3.448935     -5.742853      9.145299
  N      -3.771574     -2.437032      4.565809
  N      -3.542815     -1.862450      5.676588
  H      -3.765219     -2.317485      6.568266
  H      -3.245886     -0.878131      5.696459
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.730351725908
  N      -3.901223     -4.755321      1.733648
  C      -4.137002     -6.000318      1.044140
  C      -2.890423     -6.921382      1.121220
  N      -2.513547     -7.284915      2.460906
  C      -3.399221     -8.126104      3.223533
  C      -4.032989     -7.415069      4.431048
  N      -4.655108     -6.169569      4.059145
  Mo     -4.024297     -4.129076      3.744086
  N      -2.162559     -4.867214      4.241283
  C      -1.098255     -5.401325      3.417669
  C      -1.248940     -6.894407      3.031952
  H      -0.129162     -5.270907      3.930548
  H      -1.044898     -4.791991      2.506645
  H      -1.085551     -7.515619      3.926210
  H      -0.415312     -7.117368      2.337991
  H      -4.761141     -8.085170      4.915713
  H      -3.247453     -7.225913      5.182367
  H      -4.197262     -8.481073      2.554841
  H      -2.873406     -9.024195      3.602556
  H      -4.383001     -5.820680     -0.017244
  H      -5.002713     -6.500990      1.495276
  H      -2.041172     -6.405796      0.647818
  H      -3.105219     -7.818368      0.506622
  C      -3.119424     -3.798804      1.183630
  C      -2.788504     -3.495383     -0.153868
  C      -2.102591     -2.312316     -0.389059
  C      -1.777765     -1.442191      0.663755
  C      -2.106360     -1.832336      1.959087
  C      -1.782214     -0.995766      3.162350
  O      -0.993737     -1.314670      4.020933
  C      -2.535196      0.369138      3.180453
  O      -3.194090      0.806031      2.292704
  Br     -2.286532      1.328614      4.894915
  N      -2.686140     -3.012119      2.200947
  C      -5.945616     -5.892920      4.264948
  C      -7.053333     -6.710760      4.595578
  C      -8.308802     -6.129721      4.619916
  C      -8.470765     -4.766700      4.322943
  C      -7.347144     -3.993815      4.033453
  C      -7.569495     -2.579664      3.647081
  O      -8.564958     -1.954340      3.964745
  C      -6.506432     -1.951065      2.733547
  O      -5.410179     -2.412333      2.510014
  Br     -7.045890     -0.275696      1.959553
  N      -6.110008     -4.545161      4.049250
  C      -2.273512     -5.053600      5.563993
  C      -1.324398     -5.549648      6.486961
  C      -1.730549     -5.748694      7.793440
  C      -3.068994     -5.529466      8.147292
  C      -3.961344     -5.013111      7.201595
  C      -5.395474     -4.970012      7.649225
  O      -5.816985     -5.805350      8.427460
  C      -6.306183     -3.808905      7.200102
  O      -5.930781     -2.829438      6.620442
  Br     -8.149932     -4.033025      7.771956
  N      -3.547973     -4.708610      5.947392
  H      -3.109522     -4.136355     -0.973589
  H      -1.844324     -2.034154     -1.412152
  H      -1.268250     -0.497114      0.483364
  H      -6.915406     -7.771924      4.796840
  H      -9.183390     -6.737038      4.855897
  H      -9.450985     -4.295530      4.290057
  H      -0.307378     -5.767603      6.164103
  H      -1.022574     -6.113133      8.538734
  H      -3.440370     -5.765495      9.142315
  N      -3.805768     -2.443071      4.555922
  N      -3.588363     -1.843652      5.656266
  H      -3.824659     -2.277823      6.554872
  H      -3.296887     -0.857610      5.658605
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.731025209008
  N      -3.895795     -4.750323      1.733931
  C      -4.133111     -5.993537      1.041371
  C      -2.888009     -6.916767      1.120401
  N      -2.513922     -7.281635      2.460745
  C      -3.398890     -8.128520      3.218630
  C      -4.039483     -7.423981      4.426142
  N      -4.660947     -6.177797      4.055603
  Mo     -4.026096     -4.133928      3.743014
  N      -2.164636     -4.863695      4.242768
  C      -1.099390     -5.397434      3.418777
  C      -1.250615     -6.890389      3.033745
  H      -0.130198     -5.267512      3.931399
  H      -1.045865     -4.787878      2.507950
  H      -1.089267     -7.510644      3.929020
  H      -0.415350     -7.113719      2.341498
  H      -4.768218     -8.098283      4.904077
  H      -3.257793     -7.235608      5.181970
  H      -4.192790     -8.484755      2.545683
  H      -2.870234     -9.025630      3.595922
  H      -4.377261     -5.812812     -0.020132
  H      -4.999647     -6.493817      1.491342
  H      -2.036486     -6.403928      0.648135
  H      -3.103961     -7.813335      0.505837
  C      -3.110958     -3.795652      1.184289
  C      -2.758675     -3.504619     -0.150083
  C      -2.062496     -2.327520     -0.388933
  C      -1.747656     -1.450910      0.661247
  C      -2.095282     -1.830506      1.955081
  C      -1.781588     -0.985163      3.153105
  O      -1.020022     -1.304068      4.035524
  C      -2.517565      0.391515      3.145733
  O      -3.151449      0.831163      2.240998
  Br     -2.304838      1.354821      4.860218
  N      -2.686472     -3.002853      2.200983
  C      -5.949436     -5.897297      4.265240
  C      -7.061081     -6.709163      4.599607
  C      -8.312040     -6.120967      4.635127
  C      -8.468442     -4.754850      4.346962
  C      -7.342969     -3.988084      4.051397
  C      -7.563489     -2.568614      3.678299
  O      -8.542101     -1.937814      4.032788
  C      -6.526763     -1.944072      2.730277
  O      -5.447101     -2.417076      2.463063
  Br     -7.080139     -0.255835      1.988127
  N      -6.109605     -4.547985      4.051607
  C      -2.274193     -5.053822      5.564977
  C      -1.321661     -5.550912      6.484068
  C      -1.724860     -5.756965      7.790238
  C      -3.063745     -5.545011      8.146177
  C      -3.958653     -5.027639      7.204208
  C      -5.393081     -4.997324      7.651459
  O      -5.811726     -5.846467      8.416060
  C      -6.310653     -3.834157      7.219076
  O      -5.943345     -2.851363      6.639631
  Br     -8.147753     -4.063444      7.808201
  N      -3.549181     -4.713224      5.951212
  H      -3.071089     -4.151776     -0.968421
  H      -1.787965     -2.060885     -1.410629
  H      -1.230526     -0.509958      0.480770
  H      -6.928930     -7.772013      4.796188
  H      -9.188187     -6.724577      4.874934
  H      -9.446221     -4.277983      4.326305
  H      -0.304045     -5.762966      6.159238
  H      -1.014136     -6.121698      8.532783
  H      -3.433417     -5.788382      9.140155
  N      -3.841144     -2.452757      4.546819
  N      -3.637486     -1.822515      5.633163
  H      -3.886178     -2.232966      6.539545
  H      -3.352727     -0.834827      5.611301
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.731748217886
  N      -3.892151     -4.743760      1.735449
  C      -4.130622     -5.985717      1.040623
  C      -2.886386     -6.910596      1.121528
  N      -2.514305     -7.277387      2.461901
  C      -3.396961     -8.131444      3.215196
  C      -4.044600     -7.434589      4.423293
  N      -4.666682     -6.188374      4.054702
  Mo     -4.026955     -4.139618      3.744546
  N      -2.165770     -4.860149      4.246614
  C      -1.100027     -5.392812      3.421428
  C      -1.251959     -6.885450      3.036062
  H      -0.130870     -5.264555      3.934443
  H      -1.046215     -4.781776      2.511674
  H      -1.091721     -7.504483      3.932370
  H      -0.415450     -7.109147      2.345067
  H      -4.773483     -8.113696      4.894276
  H      -3.266731     -7.246630      5.183322
  H      -4.186952     -8.489336      2.538462
  H      -2.864127     -9.027204      3.589485
  H      -4.372937     -5.804708     -0.021105
  H      -4.997406     -6.486334      1.489674
  H      -2.032929     -6.399711      0.650630
  H      -3.103428     -7.806406      0.506483
  C      -3.106059     -3.790300      1.184773
  C      -2.735415     -3.510604     -0.146373
  C      -2.029756     -2.339512     -0.390866
  C      -1.722482     -1.456325      0.655683
  C      -2.085205     -1.826458      1.948755
  C      -1.774029     -0.974276      3.140259
  O      -1.050961     -1.302623      4.051269
  C      -2.470803      0.424510      3.104611
  O      -3.058303      0.880307      2.176617
  Br     -2.303717      1.379350      4.826140
  N      -2.687593     -2.991473      2.199981
  C      -5.953501     -5.904893      4.265747
  C      -7.068694     -6.712258      4.602242
  C      -8.315827     -6.118684      4.647014
  C      -8.467859     -4.750079      4.367203
  C      -7.341306     -3.987813      4.066752
  C      -7.562833     -2.563336      3.706832
  O      -8.525684     -1.930262      4.096212
  C      -6.552362     -1.937708      2.729842
  O      -5.489937     -2.419029      2.419677
  Br     -7.118102     -0.232869      2.027140
  N      -6.111176     -4.554326      4.053206
  C      -2.274736     -5.054825      5.568403
  C      -1.319727     -5.553482      6.483504
  C      -1.720559     -5.767644      7.789200
  C      -3.059574     -5.562680      8.146692
  C      -3.956398     -5.043384      7.208169
  C      -5.391173     -5.023920      7.654599
  O      -5.808112     -5.886114      8.405457
  C      -6.314028     -3.858495      7.239337
  O      -5.955494     -2.870737      6.662848
  Br     -8.146153     -4.095480      7.841729
  N      -3.550526     -4.719165      5.956624
  H      -3.042005     -4.164322     -0.961898
  H      -1.741531     -2.084326     -1.411449
  H      -1.197922     -0.519843      0.474010
  H      -6.941571     -7.776475      4.795100
  H      -9.192950     -6.719763      4.889724
  H      -9.443854     -4.269246      4.357538
  H      -0.301437     -5.759326      6.156804
  H      -1.007798     -6.133563      8.529207
  H      -3.427946     -5.813411      9.139396
  N      -3.877371     -2.465634      4.540487
  N      -3.691263     -1.795703      5.607006
  H      -3.952609     -2.177739      6.522064
  H      -3.414026     -0.807285      5.552549
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.732586527753
  N      -3.890151     -4.736276      1.737988
  C      -4.129716     -5.977685      1.042166
  C      -2.885758     -6.903783      1.124779
  N      -2.514922     -7.272993      2.464476
  C      -3.393963     -8.134969      3.213667
  C      -4.047862     -7.446532      4.423206
  N      -4.672003     -6.201052      4.057030
  Mo     -4.025937     -4.147069      3.749011
  N      -2.164353     -4.857694      4.252485
  C      -1.099283     -5.389114      3.424933
  C      -1.252671     -6.881215      3.038666
  H      -0.130041     -5.263856      3.938577
  H      -1.045303     -4.775477      2.517006
  H      -1.092757     -7.498522      3.936188
  H      -0.415605     -7.106170      2.348481
  H      -4.776111     -8.130779      4.887863
  H      -3.273210     -7.258461      5.186454
  H      -4.181023     -8.494128      2.534075
  H      -2.856349     -9.029501      3.583456
  H      -4.370319     -5.797402     -0.019927
  H      -4.996196     -6.479081      1.490784
  H      -2.030830     -6.393859      0.655476
  H      -3.103909     -7.798394      0.508591
  C      -3.104494     -3.783227      1.184953
  C      -2.720912     -3.511197     -0.143210
  C      -2.008220     -2.344983     -0.393873
  C      -1.705524     -1.456413      0.649113
  C      -2.076999     -1.820851      1.942388
  C      -1.759508     -0.966629      3.128273
  O      -1.081750     -1.312526      4.067606
  C      -2.393503      0.462621      3.065361
  O      -2.914626      0.945828      2.111879
  Br     -2.275047      1.399324      4.798492
  N      -2.687863     -2.980145      2.198138
  C      -5.957902     -5.915423      4.266743
  C      -7.075631     -6.720897      4.602922
  C      -8.320389     -6.124506      4.654247
  C      -8.469886     -4.753920      4.382499
  C      -7.343033     -3.993688      4.079477
  C      -7.568185     -2.564255      3.733626
  O      -8.518439     -1.932746      4.153000
  C      -6.583909     -1.932508      2.731984
  O      -5.538003     -2.416964      2.381212
  Br     -7.162614     -0.209604      2.073462
  N      -6.115405     -4.564005      4.054957
  C      -2.273550     -5.056901      5.574224
  C      -1.317390     -5.557248      6.485885
  C      -1.716795     -5.779557      7.790999
  C      -3.055729     -5.580489      8.149063
  C      -3.953331     -5.058740      7.212879
  C      -5.388615     -5.046200      7.657288
  O      -5.805838     -5.918256      8.396818
  C      -6.313531     -3.878892      7.255657
  O      -5.963023     -2.884894      6.685255
  Br     -8.143779     -4.124004      7.865162
  N      -3.550178     -4.726175      5.963023
  H      -3.025109     -4.170817     -0.955142
  H      -1.710727     -2.098974     -1.413779
  H      -1.175227     -0.523878      0.465771
  H      -6.952023     -7.786102      4.792773
  H      -9.197726     -6.724801      4.898113
  H      -9.445060     -4.271397      4.382061
  H      -0.298395     -5.757127      6.157707
  H      -1.003115     -6.147197      8.529200
  H      -3.423606     -5.837419      9.140374
  N      -3.913114     -2.482485      4.535855
  N      -3.752172     -1.760832      5.573891
  H      -4.027505     -2.108182      6.498225
  H      -3.483376     -0.773812      5.475962
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.733576383189
  N      -3.890560     -4.728273      1.741558
  C      -4.131368     -5.970109      1.046595
  C      -2.886485     -6.896404      1.130152
  N      -2.515583     -7.267728      2.468311
  C      -3.389665     -8.137879      3.214305
  C      -4.048666     -7.457804      4.426005
  N      -4.676285     -6.213877      4.062451
  Mo     -4.023086     -4.155360      3.756848
  N      -2.159655     -4.856866      4.260862
  C      -1.096789     -5.386368      3.429466
  C      -1.251938     -6.877640      3.041186
  H      -0.127114     -5.264634      3.943480
  H      -1.043323     -4.769078      2.524036
  H      -1.091147     -7.493567      3.939435
  H      -0.415555     -7.104567      2.350783
  H      -4.775668     -8.147026      4.885466
  H      -3.276433     -7.269233      5.191297
  H      -4.175357     -8.497870      2.533399
  H      -2.847025     -9.031310      3.578571
  H      -4.370800     -5.791320     -0.015906
  H      -4.996826     -6.472687      1.495537
  H      -2.031380     -6.385623      0.662031
  H      -3.105657     -7.789549      0.512286
  C      -3.106755     -3.775337      1.184543
  C      -2.718106     -3.505866     -0.141812
  C      -2.000734     -2.343607     -0.398440
  C      -1.696801     -1.451763      0.640676
  C      -2.069970     -1.813791      1.935747
  C      -1.735818     -0.963657      3.117875
  O      -1.112167     -1.338342      4.083981
  C      -2.280110      0.501257      3.030248
  O      -2.715020      1.019079      2.052204
  Br     -2.207009      1.413749      4.777434
  N      -2.686318     -2.970011      2.194612
  C      -5.962258     -5.927055      4.267763
  C      -7.080383     -6.735362      4.599712
  C      -8.325462     -6.140634      4.653873
  C      -8.475961     -4.768655      4.390373
  C      -7.350299     -4.006077      4.088462
  C      -7.583169     -2.572229      3.757334
  O      -8.524784     -1.946302      4.201818
  C      -6.622305     -1.926652      2.738623
  O      -5.589933     -2.406723      2.351691
  Br     -7.218346     -0.187114      2.126030
  N      -6.123287     -4.575249      4.056878
  C      -2.270116     -5.060025      5.582987
  C      -1.314180     -5.561088      6.492482
  C      -1.713425     -5.790829      7.796909
  C      -3.052345     -5.596672      8.154147
  C      -3.949536     -5.072293      7.218517
  C      -5.385413     -5.063559      7.660441
  O      -5.803980     -5.943801      8.390023
  C      -6.309833     -3.895033      7.270686
  O      -5.967872     -2.892271      6.711181
  Br     -8.141765     -4.152640      7.878359
  N      -3.547384     -4.733700      5.970577
  H      -3.024494     -4.169604     -0.949866
  H      -1.699954     -2.104053     -1.418753
  H      -1.162011     -0.522969      0.454720
  H      -6.956825     -7.801046      4.786748
  H      -9.201857     -6.743027      4.895776
  H      -9.452030     -4.288104      4.396434
  H      -0.294399     -5.755317      6.163348
  H      -1.000199     -6.160018      8.534652
  H      -3.420737     -5.858317      9.143932
  N      -3.946808     -2.501130      4.534229
  N      -3.820990     -1.715974      5.532652
  H      -4.109450     -2.024481      6.465993
  H      -3.562070     -0.734041      5.381989
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.734646930137
  N      -3.892512     -4.722060      1.745560
  C      -4.134845     -5.964612      1.052043
  C      -2.887820     -6.889791      1.135117
  N      -2.515810     -7.261810      2.471659
  C      -3.385056     -8.139435      3.214721
  C      -4.047841     -7.466710      4.428714
  N      -4.678553     -6.224089      4.067792
  Mo     -4.019616     -4.163866      3.765558
  N      -2.153035     -4.857058      4.269280
  C      -1.093216     -5.384782      3.433741
  C      -1.249566     -6.875148      3.043079
  H      -0.122654     -5.264564      3.946999
  H      -1.041219     -4.764781      2.530055
  H      -1.087924     -7.491396      3.940882
  H      -0.414775     -7.104139      2.351684
  H      -4.773635     -8.160142      4.883949
  H      -3.277320     -7.278345      5.195564
  H      -4.170560     -8.499391      2.533418
  H      -2.838401     -9.032161      3.574066
  H      -4.374556     -5.786267     -0.010470
  H      -4.998925     -6.468066      1.502106
  H      -2.034161     -6.376555      0.666974
  H      -3.107466     -7.781943      0.515849
  C      -3.110266     -3.769190      1.184485
  C      -2.720692     -3.499384     -0.141684
  C      -2.000199     -2.340636     -0.401295
  C      -1.691353     -1.447169      0.633418
  C      -2.063129     -1.807375      1.931134
  C      -1.709781     -0.966690      3.114214
  O      -1.140689     -1.375702      4.100301
  C      -2.158817      0.528018      3.007764
  O      -2.502408      1.076688      2.010814
  Br     -2.128519      1.418851      4.767788
  N      -2.683349     -2.962765      2.190758
  C      -5.965338     -5.936546      4.267765
  C      -7.081761     -6.751211      4.592813
  C      -8.329153     -6.160630      4.649071
  C      -8.483122     -4.786837      4.395610
  C      -7.359429     -4.019314      4.096779
  C      -7.599299     -2.580773      3.782769
  O      -8.533471     -1.961280      4.250258
  C      -6.661504     -1.919096      2.747646
  O      -5.642309     -2.393128      2.326346
  Br     -7.279284     -0.167275      2.178018
  N      -6.132005     -4.584500      4.058940
  C      -2.264763     -5.062997      5.591947
  C      -1.309224     -5.563397      6.500848
  C      -1.709220     -5.798771      7.804464
  C      -3.048866     -5.609034      8.159976
  C      -3.945078     -5.082446      7.223377
  C      -5.381275     -5.077503      7.662967
  O      -5.800931     -5.966535      8.381537
  C      -6.303281     -3.905950      7.286556
  O      -5.966156     -2.892386      6.744811
  Br     -8.138540     -4.177275      7.884656
  N      -3.542147     -4.739919      5.977645
  H      -3.029664     -4.164939     -0.947545
  H      -1.698869     -2.106239     -1.422760
  H      -1.151599     -0.522449      0.444571
  H      -6.954901     -7.817229      4.775364
  H      -9.204172     -6.766614      4.886820
  H      -9.460746     -4.309711      4.407982
  H      -0.288647     -5.752804      6.171319
  H      -0.997056     -6.168606      8.542807
  H      -3.418527     -5.874378      9.148139
  N      -3.980948     -2.516181      4.530796
  N      -3.897767     -1.664663      5.480443
  H      -4.203639     -1.930355      6.420800
  H      -3.647674     -0.691666      5.276368
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.735840337960
  N      -3.898862     -4.718274      1.749658
  C      -4.141034     -5.962047      1.057924
  C      -2.889564     -6.883052      1.139733
  N      -2.515068     -7.253027      2.475220
  C      -3.379028     -8.137931      3.215927
  C      -4.045132     -7.471658      4.431967
  N      -4.678732     -6.230275      4.072901
  Mo     -4.018576     -4.171451      3.773623
  N      -2.146616     -4.854782      4.276228
  C      -1.089526     -5.380113      3.437043
  C      -1.245560     -6.869734      3.044705
  H      -0.117610     -5.258119      3.947868
  H      -1.040606     -4.759132      2.533741
  H      -1.082935     -7.487786      3.940973
  H      -0.412983     -7.100072      2.351573
  H      -4.769171     -8.169139      4.883818
  H      -3.276120     -7.283388      5.200343
  H      -4.164511     -8.498505      2.534887
  H      -2.828473     -9.029469      3.571999
  H      -4.382689     -5.783996     -0.004232
  H      -5.002938     -6.466808      1.510053
  H      -2.039559     -6.365391      0.669875
  H      -3.107783     -7.775498      0.520112
  C      -3.119462     -3.764523      1.184520
  C      -2.733099     -3.492239     -0.143506
  C      -2.010169     -2.336989     -0.402862
  C      -1.690921     -1.445037      0.627887
  C      -2.058487     -1.803104      1.928907
  C      -1.676482     -0.983204      3.119529
  O      -1.163300     -1.439304      4.115734
  C      -2.012003      0.538436      3.008093
  O      -2.263606      1.120665      2.003176
  Br     -1.995171      1.405172      4.782046
  N      -2.683719     -2.958088      2.186358
  C      -5.967189     -5.944668      4.266779
  C      -7.078823     -6.769764      4.583157
  C      -8.330729     -6.187637      4.640530
  C      -8.492490     -4.812329      4.397507
  C      -7.372757     -4.036474      4.102958
  C      -7.621772     -2.594517      3.806814
  O      -8.549185     -1.983246      4.297609
  C      -6.706175     -1.913095      2.758491
  O      -5.698755     -2.378236      2.305067
  Br     -7.349093     -0.152497      2.232318
  N      -6.142507     -4.593135      4.059876
  C      -2.258667     -5.061862      5.599185
  C      -1.302515     -5.558841      6.509362
  C      -1.703830     -5.797553      7.811916
  C      -3.045404     -5.613247      8.165007
  C      -3.941064     -5.086932      7.226254
  C      -5.377182     -5.087821      7.663870
  O      -5.796575     -5.986554      8.370306
  C      -6.297200     -3.912396      7.302027
  O      -5.961451     -2.887147      6.782928
  Br     -8.136271     -4.199227      7.882952
  N      -3.536132     -4.742372      5.982794
  H      -3.045071     -4.156459     -0.949460
  H      -1.710976     -2.106272     -1.426096
  H      -1.143258     -0.526236      0.436182
  H      -6.943914     -7.835587      4.760233
  H      -9.203078     -6.799551      4.872572
  H      -9.472743     -4.341047      4.415435
  H      -0.280877     -5.743193      6.180315
  H      -0.992469     -6.165593      8.551810
  H      -3.416450     -5.881144      9.151745
  N      -4.020351     -2.524980      4.522470
  N      -3.987040     -1.606703      5.412792
  H      -4.309724     -1.825051      6.359570
  H      -3.747819     -0.645879      5.154845
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.737085380066
  N      -3.906690     -4.716778      1.755528
  C      -4.147221     -5.960946      1.063318
  C      -2.890457     -6.875872      1.142825
  N      -2.513434     -7.242892      2.478368
  C      -3.373454     -8.134835      3.215759
  C      -4.042695     -7.474648      4.433636
  N      -4.676937     -6.232777      4.076702
  Mo     -4.018500     -4.178587      3.781669
  N      -2.140387     -4.851478      4.281960
  C      -1.084702     -5.374508      3.440500
  C      -1.240691     -6.863246      3.046597
  H      -0.111280     -5.249152      3.948061
  H      -1.038919     -4.754007      2.536441
  H      -1.078628     -7.484955      3.940395
  H      -0.410004     -7.094156      2.351622
  H      -4.765436     -8.175971      4.881567
  H      -3.275368     -7.287834      5.204432
  H      -4.158156     -8.495533      2.533884
  H      -2.820052     -9.025627      3.569868
  H      -4.392031     -5.781803      0.001980
  H      -5.006840     -6.467372      1.517516
  H      -2.044929     -6.352947      0.670755
  H      -3.105361     -7.769386      0.523107
  C      -3.130542     -3.761579      1.188374
  C      -2.747948     -3.486312     -0.143097
  C      -2.023687     -2.334393     -0.400886
  C      -1.692929     -1.445941      0.626676
  C      -2.053843     -1.801641      1.930556
  C      -1.642386     -1.003865      3.128663
  O      -1.188434     -1.503901      4.132158
  C      -1.863338      0.535892      3.012680
  O      -2.023575      1.142829      2.003835
  Br     -1.874198      1.386625      4.795887
  N      -2.685672     -2.955666      2.186486
  C      -5.967549     -5.951260      4.264316
  C      -7.073745     -6.787122      4.571150
  C      -8.330250     -6.214140      4.629528
  C      -8.500611     -4.837086      4.397628
  C      -7.385009     -4.052804      4.108291
  C      -7.641735     -2.607949      3.831829
  O      -8.562487     -2.005970      4.346505
  C      -6.748214     -1.907269      2.771516
  O      -5.753518     -2.365362      2.286667
  Br     -7.411048     -0.138415      2.290922
  N      -6.150836     -4.600377      4.060001
  C      -2.251717     -5.059429      5.604390
  C      -1.294050     -5.553515      6.516574
  C      -1.697136     -5.794775      7.817517
  C      -3.041320     -5.615391      8.168764
  C      -3.936826     -5.089378      7.228784
  C      -5.372297     -5.095829      7.665803
  O      -5.791504     -6.003262      8.360227
  C      -6.289949     -3.912663      7.319779
  O      -5.947888     -2.878690      6.823643
  Br     -8.132068     -4.208179      7.880864
  N      -3.529401     -4.742989      5.987215
  H      -3.061498     -4.146857     -0.951568
  H      -1.728546     -2.105978     -1.426284
  H      -1.138382     -0.532148      0.432230
  H      -6.929343     -7.852807      4.741327
  H      -9.200084     -6.832244      4.854911
  H      -9.483175     -4.370941      4.421075
  H      -0.271209     -5.733639      6.188723
  H      -0.985956     -6.161129      8.558528
  H      -3.413519     -5.885833      9.154339
  N      -4.063980     -2.528381      4.510856
  N      -4.084178     -1.552937      5.338477
  H      -4.425466     -1.722373      6.289066
  H      -3.855811     -0.604726      5.034525
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.738396175311
  N      -3.915073     -4.720977      1.761593
  C      -4.151922     -5.964495      1.066069
  C      -2.890109     -6.872163      1.144373
  N      -2.512337     -7.234446      2.482093
  C      -3.370947     -8.131525      3.215785
  C      -4.041747     -7.475345      4.435037
  N      -4.672637     -6.230493      4.079382
  Mo     -4.017816     -4.187048      3.786626
  N      -2.132234     -4.848578      4.282457
  C      -1.076962     -5.372207      3.441075
  C      -1.235963     -6.860201      3.048793
  H      -0.101605     -5.242946      3.943843
  H      -1.033749     -4.755307      2.534058
  H      -1.077443     -7.485969      3.940373
  H      -0.407104     -7.093433      2.352382
  H      -4.764130     -8.179018      4.879384
  H      -3.275913     -7.291368      5.208684
  H      -4.154254     -8.491427      2.532067
  H      -2.816956     -9.022479      3.569826
  H      -4.399778     -5.783609      0.005723
  H      -5.010061     -6.472332      1.521486
  H      -2.048671     -6.344353      0.670584
  H      -3.099175     -7.767768      0.525214
  C      -3.142203     -3.762568      1.195849
  C      -2.766540     -3.481706     -0.140320
  C      -2.044789     -2.329703     -0.393231
  C      -1.702730     -1.448578      0.635619
  C      -2.051534     -1.806847      1.941207
  C      -1.613769     -1.036012      3.150256
  O      -1.203813     -1.576933      4.150979
  C      -1.742080      0.512618      3.044589
  O      -1.824673      1.145650      2.042079
  Br     -1.774873      1.345339      4.837148
  N      -2.688440     -2.960603      2.192605
  C      -5.966010     -5.955549      4.259765
  C      -7.066724     -6.800855      4.557518
  C      -8.327124     -6.236740      4.615572
  C      -8.505439     -4.857995      4.393357
  C      -7.393536     -4.066668      4.109707
  C      -7.655224     -2.619807      3.852894
  O      -8.566326     -2.025410      4.393787
  C      -6.781921     -1.903343      2.782345
  O      -5.801639     -2.358706      2.267894
  Br     -7.453951     -0.125672      2.347210
  N      -6.154453     -4.605690      4.057172
  C      -2.240761     -5.054810      5.603677
  C      -1.280797     -5.545885      6.519400
  C      -1.685904     -5.785514      7.818600
  C      -3.032939     -5.608173      8.169014
  C      -3.928519     -5.083625      7.228835
  C      -5.363034     -5.094035      7.666368
  O      -5.783425     -6.008544      8.348911
  C      -6.278479     -3.899058      7.337765
  O      -5.920933     -2.857808      6.869093
  Br     -8.123204     -4.198423      7.872252
  N      -3.518419     -4.738428      5.987636
  H      -3.079839     -4.134929     -0.954750
  H      -1.756705     -2.098291     -1.420365
  H      -1.143692     -0.537375      0.440816
  H      -6.912467     -7.866176      4.721094
  H      -9.194992     -6.860293      4.833955
  H      -9.489386     -4.395105      4.421266
  H      -0.256974     -5.724643      6.193855
  H      -0.974210     -6.149536      8.560445
  H      -3.405602     -5.878882      9.154424
  N      -4.111391     -2.526486      4.486513
  N      -4.187576     -1.504793      5.249779
  H      -4.547979     -1.621856      6.201589
  H      -3.967426     -0.569171      4.904859
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.739806107827
  N      -3.922662     -4.719308      1.769683
  C      -4.155498     -5.961813      1.070040
  C      -2.890218     -6.864132      1.148764
  N      -2.512592     -7.225205      2.487876
  C      -3.367493     -8.130093      3.217381
  C      -4.041582     -7.481076      4.438450
  N      -4.671200     -6.234389      4.084868
  Mo     -4.015824     -4.194838      3.793576
  N      -2.125901     -4.844943      4.286124
  C      -1.070030     -5.367699      3.444163
  C      -1.233906     -6.854650      3.051605
  H      -0.093396     -5.240002      3.944371
  H      -1.028197     -4.750449      2.537160
  H      -1.077124     -7.481729      3.942592
  H      -0.406341     -7.089546      2.353666
  H      -4.763214     -8.188446      4.877732
  H      -3.278025     -7.298361      5.214858
  H      -4.147931     -8.490741      2.530834
  H      -2.809649     -9.020108      3.567971
  H      -4.404013     -5.780941      0.010096
  H      -5.011937     -6.473012      1.525257
  H      -2.050223     -6.333016      0.676156
  H      -3.094098     -7.760341      0.528812
  C      -3.154382     -3.757233      1.204899
  C      -2.782866     -3.472533     -0.132762
  C      -2.060127     -2.321480     -0.388669
  C      -1.709633     -1.446300      0.643109
  C      -2.049879     -1.808661      1.949160
  C      -1.587058     -1.054541      3.157321
  O      -1.235963     -1.609460      4.173188
  C      -1.619578      0.499257      3.048173
  O      -1.608613      1.140636      2.046852
  Br     -1.708969      1.335748      4.834540
  N      -2.692691     -2.959332      2.202057
  C      -5.966976     -5.964659      4.256454
  C      -7.067343     -6.812784      4.547882
  C      -8.327954     -6.252286      4.604375
  C      -8.508338     -4.872784      4.388646
  C      -7.397973     -4.079022      4.109628
  C      -7.665638     -2.630221      3.869453
  O      -8.567468     -2.044446      4.434320
  C      -6.812719     -1.901884      2.791718
  O      -5.848871     -2.355196      2.247496
  Br     -7.480559     -0.108716      2.407522
  N      -6.156487     -4.614862      4.054205
  C      -2.232036     -5.052036      5.605849
  C      -1.270400     -5.542468      6.521745
  C      -1.675918     -5.784155      7.819830
  C      -3.023648     -5.609457      8.170681
  C      -3.919446     -5.084647      7.232733
  C      -5.354392     -5.098007      7.667832
  O      -5.779221     -6.018869      8.337913
  C      -6.268431     -3.892613      7.357633
  O      -5.900263     -2.842712      6.917561
  Br     -8.116260     -4.198509      7.868577
  N      -3.510253     -4.737275      5.991495
  H      -3.099123     -4.122564     -0.948614
  H      -1.776808     -2.088096     -1.416397
  H      -1.146554     -0.537359      0.448600
  H      -6.910975     -7.878287      4.708430
  H      -9.195182     -6.878581      4.817797
  H      -9.492550     -4.410670      4.419890
  H      -0.245782     -5.718560      6.197300
  H      -0.963132     -6.148049      8.560788
  H      -3.395632     -5.882621      9.155846
  N      -4.154288     -2.536113      4.468711
  N      -4.281120     -1.479125      5.172557
  H      -4.661683     -1.550707      6.120865
  H      -4.064792     -0.558028      4.786714
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.741237051421
  N      -3.935784     -4.731260      1.779513
  C      -4.158232     -5.971095      1.069742
  C      -2.888667     -6.863567      1.149437
  N      -2.512868     -7.220203      2.493137
  C      -3.364991     -8.130812      3.221284
  C      -4.039811     -7.483666      4.442551
  N      -4.666169     -6.233675      4.087738
  Mo     -4.016578     -4.206493      3.793115
  N      -2.118467     -4.843933      4.275803
  C      -1.058467     -5.366267      3.437074
  C      -1.231361     -6.853347      3.049358
  H      -0.079962     -5.239280      3.932098
  H      -1.019544     -4.752224      2.527546
  H      -1.076556     -7.479685      3.941359
  H      -0.405858     -7.091138      2.348499
  H      -4.761620     -8.190708      4.881048
  H      -3.277315     -7.299930      5.219798
  H      -4.141750     -8.494202      2.532131
  H      -2.803511     -9.019378      3.570282
  H      -4.407045     -5.788651      0.010823
  H      -5.012346     -6.489987      1.522157
  H      -2.049911     -6.327110      0.680576
  H      -3.080411     -7.761720      0.528840
  C      -3.174378     -3.762095      1.224039
  C      -2.821344     -3.464061     -0.114443
  C      -2.101104     -2.307103     -0.370407
  C      -1.736028     -1.450886      0.679108
  C      -2.060660     -1.830428      1.981633
  C      -1.575057     -1.099664      3.190603
  O      -1.247753     -1.660983      4.213080
  C      -1.535462      0.455943      3.101662
  O      -1.456041      1.119042      2.115148
  Br     -1.650749      1.281265      4.885772
  N      -2.706932     -2.978793      2.229799
  C      -5.965972     -5.977277      4.247796
  C      -7.066701     -6.824459      4.535469
  C      -8.325672     -6.266267      4.584890
  C      -8.505199     -4.887882      4.369672
  C      -7.396111     -4.093161      4.097169
  C      -7.668628     -2.643950      3.871767
  O      -8.567967     -2.069211      4.452000
  C      -6.825953     -1.912239      2.800360
  O      -5.870707     -2.367245      2.239725
  Br     -7.467375     -0.104319      2.450832
  N      -6.150665     -4.627293      4.043923
  C      -2.217863     -5.047030      5.594442
  C      -1.254792     -5.533958      6.513134
  C      -1.660800     -5.770885      7.811296
  C      -3.007223     -5.594817      8.164638
  C      -3.902424     -5.073026      7.230407
  C      -5.339523     -5.077324      7.659784
  O      -5.781842     -5.995520      8.319699
  C      -6.242394     -3.847537      7.365719
  O      -5.835260     -2.793944      6.970206
  Br     -8.098043     -4.136240      7.834787
  N      -3.496459     -4.730264      5.985547
  H      -3.145022     -4.103446     -0.935520
  H      -1.831042     -2.056195     -1.396543
  H      -1.172878     -0.539525      0.493346
  H      -6.910316     -7.889983      4.697033
  H      -9.193049     -6.894291      4.793585
  H      -9.488647     -4.423678      4.400076
  H      -0.229317     -5.711222      6.192139
  H      -0.945214     -6.131956      8.551265
  H      -3.375926     -5.865078      9.152406
  N      -4.200302     -2.530049      4.433602
  N      -4.374937     -1.453472      5.086668
  H      -4.764801     -1.471815      6.033767
  H      -4.167273     -0.544454      4.660949
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.742698200613
  N      -3.944588     -4.728748      1.786435
  C      -4.164100     -5.968088      1.074752
  C      -2.890746     -6.855897      1.154894
  N      -2.513680     -7.210899      2.498168
  C      -3.359249     -8.129150      3.224062
  C      -4.036238     -7.488894      4.447576
  N      -4.665979     -6.239748      4.094934
  Mo     -4.015360     -4.213976      3.798502
  N      -2.111798     -4.840404      4.278529
  C      -1.053254     -5.361240      3.437284
  C      -1.228866     -6.847951      3.049223
  H      -0.073572     -5.235757      3.930211
  H      -1.016931     -4.745912      2.528440
  H      -1.072257     -7.472973      3.941726
  H      -0.406014     -7.088201      2.346149
  H      -4.756112     -8.199360      4.883547
  H      -3.274772     -7.303808      5.225150
  H      -4.135008     -8.494349      2.534675
  H      -2.792104     -9.015830      3.567774
  H      -4.413035     -5.785526      0.016071
  H      -5.015998     -6.490940      1.526493
  H      -2.053800     -6.315697      0.687160
  H      -3.078671     -7.754238      0.533544
  C      -3.186133     -3.754792      1.231913
  C      -2.840859     -3.449532     -0.105526
  C      -2.117973     -2.293958     -0.361118
  C      -1.740899     -1.446434      0.691558
  C      -2.058995     -1.832104      1.995076
  C      -1.552449     -1.118554      3.204114
  O      -1.276113     -1.687952      4.238103
  C      -1.414719      0.431496      3.114881
  O      -1.243692      1.086273      2.134086
  Br     -1.563507      1.264822      4.891239
  N      -2.710777     -2.979220      2.239837
  C      -5.968613     -5.985984      4.245480
  C      -7.068801     -6.835970      4.527645
  C      -8.329132     -6.279937      4.574628
  C      -8.510002     -4.900877      4.364505
  C      -7.401690     -4.103224      4.096234
  C      -7.677908     -2.650689      3.883612
  O      -8.565966     -2.079899      4.484523
  C      -6.854761     -1.910933      2.802939
  O      -5.918903     -2.365550      2.213212
  Br     -7.490245     -0.088913      2.497096
  N      -6.156099     -4.635303      4.041475
  C      -2.208624     -5.042262      5.597323
  C      -1.244485     -5.526525      6.515399
  C      -1.648510     -5.764705      7.814041
  C      -2.994605     -5.592117      8.168173
  C      -3.889762     -5.070890      7.234074
  C      -5.327376     -5.079056      7.659006
  O      -5.774830     -6.005870      8.303150
  C      -6.224915     -3.840307      7.388524
  O      -5.811912     -2.774495      7.034946
  Br     -8.086377     -4.141141      7.825764
  N      -3.486517     -4.726700      5.989118
  H      -3.171766     -4.085229     -0.926679
  H      -1.853341     -2.037774     -1.387098
  H      -1.172956     -0.538488      0.507176
  H      -6.911652     -7.901540      4.687796
  H      -9.195695     -6.910368      4.778860
  H      -9.494258     -4.438801      4.397182
  H      -0.218880     -5.701149      6.193626
  H      -0.931801     -6.124542      8.553342
  H      -3.362180     -5.864240      9.155716
  N      -4.243449     -2.544721      4.413000
  N      -4.479902     -1.438608      4.997230
  H      -4.889030     -1.420236      5.935259
  H      -4.275839     -0.550518      4.530201
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.744160121720
  N      -3.954231     -4.730193      1.791418
  C      -4.170962     -5.969151      1.079694
  C      -2.894181     -6.854548      1.158284
  N      -2.513506     -7.209411      2.497190
  C      -3.347649     -8.135121      3.225042
  C      -4.024699     -7.501420      4.452079
  N      -4.667099     -6.258571      4.102921
  Mo     -4.014047     -4.227925      3.801178
  N      -2.103282     -4.847738      4.277826
  C      -1.049440     -5.364979      3.431276
  C      -1.223696     -6.852215      3.039360
  H      -0.069272     -5.242271      3.924575
  H      -1.016606     -4.745129      2.525413
  H      -1.058554     -7.472284      3.933530
  H      -0.405982     -7.095230      2.332520
  H      -4.741000     -8.214176      4.890953
  H      -3.261407     -7.310330      5.225019
  H      -4.125883     -8.504896      2.540463
  H      -2.770633     -9.017695      3.559861
  H      -4.419663     -5.783058      0.021465
  H      -5.019652     -6.498212      1.528679
  H      -2.059076     -6.309747      0.692546
  H      -3.081015     -7.751714      0.535031
  C      -3.196994     -3.746302      1.242493
  C      -2.869587     -3.422846     -0.089248
  C      -2.146010     -2.266710     -0.334779
  C      -1.752467     -1.435066      0.722916
  C      -2.061290     -1.836298      2.027989
  C      -1.542386     -1.132666      3.236709
  O      -1.296389     -1.702597      4.278869
  C      -1.333359      0.410714      3.147641
  O      -1.088185      1.042663      2.168416
  Br     -1.507313      1.245382      4.921699
  N      -2.716381     -2.988453      2.259709
  C      -5.972584     -6.003501      4.242104
  C      -7.073040     -6.854504      4.520109
  C      -8.336301     -6.295976      4.563876
  C      -8.515663     -4.917165      4.355627
  C      -7.405442     -4.116819      4.090230
  C      -7.682447     -2.658495      3.881077
  O      -8.563041     -2.085362      4.491527
  C      -6.871255     -1.915999      2.794953
  O      -5.953316     -2.371419      2.182083
  Br     -7.498617     -0.079103      2.519966
  N      -6.165210     -4.650745      4.037501
  C      -2.199097     -5.046324      5.599851
  C      -1.238150     -5.530084      6.515392
  C      -1.637671     -5.768006      7.817474
  C      -2.980177     -5.589446      8.175208
  C      -3.871335     -5.063202      7.237313
  C      -5.308086     -5.044007      7.657915
  O      -5.780301     -5.965078      8.294443
  C      -6.167220     -3.783728      7.395330
  O      -5.732764     -2.714464      7.080467
  Br     -8.046587     -4.062392      7.787454
  N      -3.473579     -4.725873      5.991177
  H      -3.216337     -4.052243     -0.908889
  H      -1.891735     -1.992691     -1.358814
  H      -1.183003     -0.528634      0.543827
  H      -6.919659     -7.920434      4.680692
  H      -9.202262     -6.927637      4.764949
  H      -9.501351     -4.458619      4.388520
  H      -0.213776     -5.705522      6.190215
  H      -0.921185     -6.128946      8.555906
  H      -3.346451     -5.855597      9.164259
  N      -4.276137     -2.570887      4.391982
  N      -4.582742     -1.438472      4.906517
  H      -5.005842     -1.400329      5.836635
  H      -4.384767     -0.575207      4.400323
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.745519145168
  N      -3.960860     -4.736084      1.800847
  C      -4.173998     -5.972033      1.082392
  C      -2.894082     -6.852332      1.158782
  N      -2.513500     -7.204825      2.499422
  C      -3.345248     -8.136733      3.223533
  C      -4.022477     -7.507147      4.452548
  N      -4.662364     -6.261738      4.106923
  Mo     -4.009373     -4.238554      3.805282
  N      -2.093429     -4.851094      4.276791
  C      -1.039776     -5.368453      3.430346
  C      -1.219356     -6.855048      3.038290
  H      -0.058615     -5.245974      3.921813
  H      -1.006968     -4.750360      2.522999
  H      -1.055701     -7.477616      3.931122
  H      -0.404450     -7.100708      2.328765
  H      -4.739856     -8.220461      4.888924
  H      -3.259251     -7.318346      5.226703
  H      -4.123020     -8.505862      2.537928
  H      -2.766219     -9.019451      3.555722
  H      -4.423925     -5.781150      0.025342
  H      -5.021801     -6.504598      1.529443
  H      -2.061665     -6.302881      0.693431
  H      -3.076417     -7.749852      0.534131
  C      -3.206719     -3.746878      1.257781
  C      -2.892351     -3.412727     -0.076198
  C      -2.171006     -2.254756     -0.315085
  C      -1.767090     -1.434951      0.748679
  C      -2.062919     -1.845156      2.052909
  C      -1.539216     -1.152075      3.265821
  O      -1.331519     -1.730134      4.311872
  C      -1.273649      0.381463      3.178899
  O      -0.948232      0.998410      2.213017
  Br     -1.516653      1.237201      4.933601
  N      -2.720476     -2.998142      2.279492
  C      -5.969815     -6.010915      4.235189
  C      -7.069028     -6.864278      4.505586
  C      -8.333578     -6.307423      4.546346
  C      -8.514354     -4.928219      4.343087
  C      -7.404411     -4.126096      4.082732
  C      -7.680756     -2.665558      3.886478
  O      -8.555672     -2.098826      4.511391
  C      -6.880670     -1.916998      2.797109
  O      -5.982261     -2.378130      2.159339
  Br     -7.488140     -0.066773      2.560255
  N      -6.162591     -4.658199      4.030250
  C      -2.185828     -5.047776      5.598445
  C      -1.224867     -5.533376      6.514564
  C      -1.625521     -5.771230      7.816079
  C      -2.968381     -5.589501      8.175137
  C      -3.857026     -5.057969      7.238674
  C      -5.293267     -5.025171      7.658233
  O      -5.783156     -5.948337      8.276281
  C      -6.123420     -3.736401      7.425900
  O      -5.650174     -2.669418      7.164310
  Br     -8.014029     -3.981925      7.772684
  N      -3.459110     -4.722488      5.992219
  H      -3.245568     -4.032893     -0.900050
  H      -1.926369     -1.969211     -1.338616
  H      -1.198320     -0.526548      0.573652
  H      -6.913263     -7.930407      4.663517
  H      -9.199870     -6.940689      4.742263
  H      -9.500336     -4.469813      4.377504
  H      -0.200474     -5.710942      6.189874
  H      -0.909132     -6.134553      8.553860
  H      -3.334757     -5.854661      9.164740
  N      -4.318616     -2.570032      4.367859
  N      -4.682037     -1.427560      4.814104
  H      -5.115751     -1.352533      5.738548
  H      -4.486298     -0.581213      4.276130
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.747095827990
  N      -3.960666     -4.747087      1.807045
  C      -4.172188     -5.978379      1.080928
  C      -2.893325     -6.859296      1.151829
  N      -2.514156     -7.213366      2.493197
  C      -3.344841     -8.150486      3.214703
  C      -4.019841     -7.523312      4.446718
  N      -4.658262     -6.276669      4.107667
  Mo     -4.000667     -4.255182      3.805689
  N      -2.082751     -4.868740      4.271688
  C      -1.030603     -5.387127      3.425023
  C      -1.215862     -6.872850      3.030273
  H      -0.049840     -5.268486      3.918904
  H      -0.992737     -4.769319      2.517389
  H      -1.053222     -7.497885      3.921782
  H      -0.403603     -7.121392      2.318542
  H      -4.739601     -8.235053      4.882849
  H      -3.254107     -7.337252      5.220071
  H      -4.124492     -8.517971      2.529949
  H      -2.764459     -9.034037      3.543880
  H      -4.422881     -5.778473      0.025537
  H      -5.020743     -6.513451      1.524509
  H      -2.061690     -6.307561      0.687182
  H      -3.077124     -7.754784      0.523790
  C      -3.209835     -3.750650      1.274207
  C      -2.910151     -3.401742     -0.061329
  C      -2.193992     -2.238699     -0.283831
  C      -1.788077     -1.432215      0.790173
  C      -2.073892     -1.856320      2.090454
  C      -1.581611     -1.156431      3.313527
  O      -1.385120     -1.737115      4.359469
  C      -1.329472      0.378967      3.224178
  O      -0.930951      0.979240      2.275496
  Br     -1.716460      1.254759      4.941552
  N      -2.727625     -3.013650      2.305870
  C      -5.964231     -6.025839      4.228017
  C      -7.065003     -6.875336      4.494963
  C      -8.328923     -6.312981      4.534603
  C      -8.506425     -4.934778      4.330327
  C      -7.393032     -4.136640      4.069461
  C      -7.662817     -2.674418      3.869218
  O      -8.539444     -2.108028      4.492407
  C      -6.860328     -1.930922      2.778804
  O      -5.982161     -2.408463      2.122360
  Br     -7.440576     -0.068662      2.553807
  N      -6.154171     -4.674302      4.019530
  C      -2.173465     -5.065233      5.595234
  C      -1.216631     -5.563091      6.508902
  C      -1.619130     -5.801408      7.810588
  C      -2.959428     -5.601883      8.174683
  C      -3.840666     -5.053465      7.240740
  C      -5.272258     -4.963415      7.666355
  O      -5.804810     -5.865667      8.278283
  C      -6.028445     -3.629495      7.436422
  O      -5.482562     -2.591776      7.197450
  Br     -7.938123     -3.771175      7.739641
  N      -3.443561     -4.726618      5.992763
  H      -3.271018     -4.011527     -0.889424
  H      -1.956310     -1.934056     -1.304290
  H      -1.225137     -0.516767      0.626225
  H      -6.912706     -7.942224      4.653165
  H      -9.197460     -6.943923      4.730447
  H      -9.491807     -4.473928      4.363822
  H      -0.193822     -5.749617      6.182862
  H      -0.905303     -6.175251      8.546278
  H      -3.326558     -5.857836      9.166898
  N      -4.339483     -2.563489      4.353568
  N      -4.729224     -1.419850      4.771705
  H      -5.160874     -1.333093      5.699146
  H      -4.528290     -0.577933      4.222071
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.748501901686
  N      -3.965424     -4.748852      1.813224
  C      -4.174351     -5.977451      1.083292
  C      -2.893969     -6.856081      1.151811
  N      -2.514712     -7.210330      2.492941
  C      -3.341058     -8.154493      3.211297
  C      -4.015205     -7.534512      4.447732
  N      -4.655592     -6.287664      4.114274
  Mo     -3.994928     -4.267771      3.810412
  N      -2.072524     -4.876381      4.272234
  C      -1.021674     -5.392947      3.423527
  C      -1.212660     -6.876796      3.025294
  H      -0.040269     -5.279374      3.916867
  H      -0.982339     -4.772229      2.517725
  H      -1.050125     -7.503663      3.915311
  H      -0.403698     -7.127632      2.310862
  H      -4.732990     -8.249359      4.881617
  H      -3.248645     -7.350058      5.220624
  H      -4.120898     -8.521000      2.526472
  H      -2.757174     -9.037405      3.535154
  H      -4.425407     -5.774337      0.028779
  H      -5.022125     -6.515046      1.525483
  H      -2.063748     -6.302322      0.687382
  H      -3.077000     -7.750743      0.522746
  C      -3.221409     -3.744330      1.286737
  C      -2.938738     -3.380440     -0.048887
  C      -2.225786     -2.213638     -0.260582
  C      -1.809434     -1.421810      0.820961
  C      -2.085027     -1.857960      2.119100
  C      -1.595639     -1.169327      3.351060
  O      -1.428466     -1.753266      4.400363
  C      -1.300081      0.358775      3.265605
  O      -0.807685      0.936440      2.347268
  Br     -1.789272      1.258610      4.942206
  N      -2.736446     -3.018891      2.323971
  C      -5.962521     -6.040070      4.225951
  C      -7.063961     -6.889417      4.489001
  C      -8.327601     -6.327323      4.526097
  C      -8.506289     -4.950233      4.320158
  C      -7.392044     -4.152944      4.059069
  C      -7.664958     -2.691494      3.854837
  O      -8.544407     -2.127787      4.476345
  C      -6.868915     -1.947865      2.760326
  O      -6.010227     -2.430531      2.083629
  Br     -7.437190     -0.077177      2.556775
  N      -6.153918     -4.690952      4.012660
  C      -2.162430     -5.073760      5.595652
  C      -1.209074     -5.582077      6.508185
  C      -1.614204     -5.822803      7.808366
  C      -2.952582     -5.609869      8.175477
  C      -3.826361     -5.048648      7.243503
  C      -5.253128     -4.911086      7.669141
  O      -5.823196     -5.792101      8.277492
  C      -5.946525     -3.543525      7.439077
  O      -5.345973     -2.528929      7.229733
  Br     -7.867844     -3.607778      7.689638
  N      -3.429415     -4.727462      5.995106
  H      -3.308564     -3.981388     -0.879013
  H      -1.996490     -1.893760     -1.278206
  H      -1.244974     -0.506446      0.663545
  H      -6.912873     -7.956200      4.648194
  H      -9.195654     -6.959252      4.720368
  H      -9.491992     -4.490565      4.351570
  H      -0.187530     -5.774693      6.182487
  H      -0.903292     -6.205763      8.541952
  H      -3.321251     -5.858814      9.168784
  N      -4.363202     -2.581975      4.339291
  N      -4.793056     -1.435804      4.712731
  H      -5.219002     -1.327515      5.640313
  H      -4.593887     -0.606813      4.144841
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.750024689907
  N      -3.963891     -4.749039      1.812009
  C      -4.171953     -5.975766      1.080925
  C      -2.893057     -6.856805      1.150353
  N      -2.516497     -7.212232      2.491277
  C      -3.340916     -8.160160      3.207243
  C      -4.012124     -7.546290      4.449199
  N      -4.653784     -6.299108      4.120776
  Mo     -3.988178     -4.279606      3.812364
  N      -2.061880     -4.890117      4.273039
  C      -1.012867     -5.405875      3.422081
  C      -1.211338     -6.886619      3.019563
  H      -0.030777     -5.301059      3.915237
  H      -0.969657     -4.780104      2.519736
  H      -1.050567     -7.515990      3.907725
  H      -0.405669     -7.140615      2.303001
  H      -4.727233     -8.264623      4.880738
  H      -3.244248     -7.365276      5.221045
  H      -4.121958     -8.523508      2.522763
  H      -2.756033     -9.043450      3.526417
  H      -4.419780     -5.772231      0.025958
  H      -5.021291     -6.512534      1.521071
  H      -2.061812     -6.305066      0.686201
  H      -3.078737     -7.750302      0.521400
  C      -3.226690     -3.736714      1.292114
  C      -2.960536     -3.356681     -0.042351
  C      -2.250976     -2.184314     -0.240142
  C      -1.829426     -1.405845      0.849791
  C      -2.099921     -1.854349      2.144461
  C      -1.633744     -1.168350      3.389253
  O      -1.490629     -1.745504      4.445929
  C      -1.339960      0.357385      3.301307
  O      -0.768661      0.918601      2.419069
  Br     -1.975785      1.278569      4.914805
  N      -2.743607     -3.021720      2.334226
  C      -5.961565     -6.052665      4.226968
  C      -7.065358     -6.900147      4.489816
  C      -8.327131     -6.337255      4.525425
  C      -8.506257     -4.961510      4.312148
  C      -7.390279     -4.168162      4.045137
  C      -7.666492     -2.711309      3.818520
  O      -8.556444     -2.142146      4.418907
  C      -6.869544     -1.978701      2.714694
  O      -6.025109     -2.469191      2.027725
  Br     -7.437053     -0.107444      2.502486
  N      -6.154097     -4.708410      4.004801
  C      -2.154137     -5.090232      5.596376
  C      -1.208155     -5.617783      6.507807
  C      -1.618865     -5.863080      7.804563
  C      -2.953825     -5.629777      8.174249
  C      -3.815241     -5.047877      7.245799
  C      -5.233215     -4.844970      7.671218
  O      -5.854740     -5.694263      8.274505
  C      -5.833403     -3.435955      7.446732
  O      -5.163634     -2.457646      7.268174
  Br     -7.762515     -3.386186      7.637487
  N      -3.415722     -4.732421      5.997613
  H      -3.338533     -3.948846     -0.874257
  H      -2.028490     -1.848117     -1.253579
  H      -1.265227     -0.489393      0.699806
  H      -6.917444     -7.966405      4.653477
  H      -9.194681     -6.968699      4.721803
  H      -9.491775     -4.502643      4.338181
  H      -0.188823     -5.820776      6.183262
  H      -0.914543     -6.262029      8.535360
  H      -3.326519     -5.870391      9.167701
  N      -4.357963     -2.607129      4.338731
  N      -4.795407     -1.461402      4.713456
  H      -5.197184     -1.355240      5.651152
  H      -4.595476     -0.631607      4.151113
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.751221927605
  N      -3.965285     -4.747089      1.818018
  C      -4.173082     -5.971170      1.081961
  C      -2.893933     -6.852389      1.151084
  N      -2.518179     -7.209166      2.492262
  C      -3.340259     -8.162357      3.203211
  C      -4.008740     -7.555593      4.450281
  N      -4.649461     -6.306088      4.128215
  Mo     -3.982393     -4.289316      3.819797
  N      -2.053989     -4.898156      4.278268
  C      -1.005865     -5.412998      3.425041
  C      -1.209666     -6.891183      3.017494
  H      -0.022855     -5.313281      3.917474
  H      -0.961483     -4.783346      2.525283
  H      -1.049552     -7.524665      3.902921
  H      -0.407040     -7.145798      2.297498
  H      -4.722955     -8.277097      4.878020
  H      -3.239871     -7.379431      5.222129
  H      -4.122686     -8.521166      2.517957
  H      -2.754458     -9.047477      3.515800
  H      -4.418790     -5.765556      0.026939
  H      -5.023211     -6.509072      1.519244
  H      -2.062817     -6.299618      0.687952
  H      -3.079341     -7.745044      0.520704
  C      -3.232597     -3.728805      1.302362
  C      -2.976477     -3.337848     -0.031107
  C      -2.267881     -2.163649     -0.224856
  C      -1.841807     -1.392421      0.869362
  C      -2.107638     -1.848072      2.162473
  C      -1.650962     -1.160015      3.408535
  O      -1.549532     -1.722854      4.478033
  C      -1.321917      0.353571      3.308808
  O      -0.662391      0.880533      2.467761
  Br     -2.082575      1.329410      4.834370
  N      -2.747081     -3.019343      2.346678
  C      -5.959916     -6.061929      4.226818
  C      -7.063505     -6.912161      4.484250
  C      -8.326068     -6.351427      4.518594
  C      -8.507005     -4.975422      4.305042
  C      -7.391930     -4.181191      4.036600
  C      -7.672245     -2.726706      3.800653
  O      -8.564954     -2.155103      4.394351
  C      -6.878615     -1.999305      2.689134
  O      -6.049845     -2.495617      1.988365
  Br     -7.431781     -0.121252      2.487643
  N      -6.154489     -4.719520      3.999332
  C      -2.146942     -5.102953      5.600739
  C      -1.207208     -5.645540      6.510366
  C      -1.623229     -5.896986      7.804304
  C      -2.955140     -5.648871      8.175513
  C      -3.807000     -5.048425      7.251245
  C      -5.217879     -4.805223      7.677167
  O      -5.875262     -5.638799      8.263772
  C      -5.756773     -3.369171      7.474438
  O      -5.042568     -2.414321      7.343478
  Br     -7.686978     -3.245238      7.606776
  N      -3.404378     -4.735749      6.003316
  H      -3.360043     -3.923849     -0.864787
  H      -2.051547     -1.819505     -1.236812
  H      -1.277655     -0.475103      0.721730
  H      -6.914249     -7.978223      4.648429
  H      -9.193031     -6.984266      4.713404
  H      -9.493282     -4.518056      4.328888
  H      -0.189218     -5.856161      6.186248
  H      -0.924659     -6.310068      8.532875
  H      -3.330772     -5.887734      9.168443
  N      -4.373149     -2.621050      4.338826
  N      -4.834801     -1.476637      4.687356
  H      -5.214534     -1.354022      5.633694
  H      -4.631612     -0.652970      4.115775
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.752434645485
  N      -3.966203     -4.740953      1.824549
  C      -4.175037     -5.961941      1.081851
  C      -2.896969     -6.844640      1.151522
  N      -2.522209     -7.204006      2.493675
  C      -3.344157     -8.161123      3.198076
  C      -4.007575     -7.562378      4.451688
  N      -4.644058     -6.307914      4.137669
  Mo     -3.978144     -4.297928      3.831414
  N      -2.048015     -4.904904      4.286506
  C      -1.000796     -5.419415      3.430199
  C      -1.210431     -6.894119      3.016640
  H      -0.016282     -5.324261      3.920622
  H      -0.956835     -4.785132      2.533565
  H      -1.052274     -7.534057      3.898032
  H      -0.410612     -7.148180      2.292715
  H      -4.721476     -8.287356      4.874051
  H      -3.237395     -7.394715      5.224101
  H      -4.129028     -8.511383      2.511168
  H      -2.760518     -9.051085      3.502373
  H      -4.417757     -5.754893      0.026457
  H      -5.027169     -6.499505      1.515969
  H      -2.065004     -6.291664      0.689995
  H      -3.081569     -7.736559      0.519435
  C      -3.237963     -3.717161      1.311697
  C      -2.986520     -3.316759     -0.020648
  C      -2.277641     -2.141789     -0.215120
  C      -1.847902     -1.375212      0.882416
  C      -2.111187     -1.837204      2.173661
  C      -1.658060     -1.146583      3.416441
  O      -1.594627     -1.688572      4.500342
  C      -1.286814      0.349222      3.297883
  O      -0.540904      0.835668      2.505800
  Br     -2.165208      1.400646      4.708873
  N      -2.746776     -3.010130      2.355190
  C      -5.958497     -6.068635      4.229948
  C      -7.059497     -6.925648      4.479948
  C      -8.324207     -6.371034      4.513907
  C      -8.509608     -4.993833      4.302876
  C      -7.398129     -4.195764      4.033495
  C      -7.683949     -2.745009      3.788933
  O      -8.578156     -2.169228      4.375555
  C      -6.894924     -2.024008      2.665682
  O      -6.078415     -2.526097      1.955382
  Br     -7.434393     -0.142197      2.468513
  N      -6.156652     -4.728294      3.997779
  C      -2.141010     -5.116830      5.606491
  C      -1.206985     -5.674670      6.513879
  C      -1.628434     -5.929672      7.805320
  C      -2.956255     -5.663478      8.179088
  C      -3.800999     -5.047766      7.259633
  C      -5.203768     -4.767852      7.690408
  O      -5.886037     -5.581552      8.275932
  C      -5.709439     -3.319344      7.478847
  O      -4.974204     -2.379062      7.357305
  Br     -7.637375     -3.151183      7.567776
  N      -3.394192     -4.739969      6.011209
  H      -3.371911     -3.896447     -0.858225
  H      -2.066297     -1.795077     -1.227021
  H      -1.282754     -0.457986      0.734089
  H      -6.904614     -7.991271      4.642599
  H      -9.189684     -7.006951      4.705925
  H      -9.497209     -4.538769      4.325404
  H      -0.190445     -5.893754      6.190141
  H      -0.935671     -6.356453      8.531850
  H      -3.333104     -5.899175      9.172701
  N      -4.384913     -2.635218      4.354734
  N      -4.859053     -1.495842      4.696723
  H      -5.212359     -1.361988      5.652852
  H      -4.652777     -0.669062      4.127452
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.753576837780
  N      -3.962927     -4.737806      1.828485
  C      -4.173423     -5.956241      1.081464
  C      -2.899714     -6.843970      1.152935
  N      -2.527497     -7.203379      2.495891
  C      -3.350105     -8.160272      3.199310
  C      -4.006709     -7.563600      4.458186
  N      -4.639969     -6.306144      4.149575
  Mo     -3.973311     -4.305012      3.838120
  N      -2.040942     -4.914796      4.289483
  C      -0.996514     -5.431086      3.430785
  C      -1.211434     -6.904062      3.014387
  H      -0.011393     -5.339145      3.920885
  H      -0.952920     -4.794493      2.535769
  H      -1.053275     -7.546364      3.894187
  H      -0.415981     -7.161028      2.286913
  H      -4.723023     -8.286676      4.880057
  H      -3.233612     -7.402169      5.228681
  H      -4.140036     -8.504002      2.514621
  H      -2.769168     -9.054621      3.496546
  H      -4.412039     -5.745495      0.025873
  H      -5.028948     -6.492062      1.511288
  H      -2.065105     -6.293059      0.693349
  H      -3.085302     -7.735855      0.520725
  C      -3.238173     -3.709121      1.319861
  C      -2.993535     -3.299241     -0.009395
  C      -2.287308     -2.122762     -0.202652
  C      -1.854027     -1.360734      0.896707
  C      -2.112600     -1.831517      2.186555
  C      -1.676560     -1.126448      3.423980
  O      -1.627307     -1.645402      4.520960
  C      -1.292963      0.358648      3.282206
  O      -0.474503      0.811819      2.544476
  Br     -2.295833      1.465260      4.567938
  N      -2.744210     -3.006685      2.365281
  C      -5.956996     -6.069165      4.233096
  C      -7.055674     -6.929768      4.478152
  C      -8.322920     -6.377787      4.510168
  C      -8.509500     -5.001257      4.297281
  C      -7.399966     -4.201050      4.024673
  C      -7.687360     -2.753037      3.765759
  O      -8.586007     -2.170005      4.337912
  C      -6.894955     -2.044400      2.635315
  O      -6.089938     -2.558278      1.920466
  Br     -7.413871     -0.157893      2.430760
  N      -6.157138     -4.730149      3.992150
  C      -2.133919     -5.131361      5.609625
  C      -1.207930     -5.704961      6.514241
  C      -1.632495     -5.962569      7.804820
  C      -2.955528     -5.680851      8.180756
  C      -3.792159     -5.049845      7.263513
  C      -5.189439     -4.747870      7.694204
  O      -5.889620     -5.550668      8.273629
  C      -5.665496     -3.286884      7.500894
  O      -4.915568     -2.354357      7.417574
  Br     -7.592085     -3.087132      7.546857
  N      -3.381718     -4.742919      6.016328
  H      -3.382302     -3.873110     -0.849773
  H      -2.083285     -1.770455     -1.214199
  H      -1.293020     -0.441028      0.747658
  H      -6.897507     -7.994756      4.642127
  H      -9.187963     -7.014536      4.701213
  H      -9.498110     -4.547534      4.317124
  H      -0.193980     -5.935044      6.189365
  H      -0.945804     -6.403593      8.528753
  H      -3.333842     -5.916459      9.173940
  N      -4.387497     -2.642475      4.367457
  N      -4.868903     -1.505664      4.712131
  H      -5.188426     -1.366038      5.679775
  H      -4.657743     -0.674685      4.148763
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.754631732992
  N      -3.961796     -4.733186      1.835119
  C      -4.174276     -5.948907      1.084697
  C      -2.904403     -6.840289      1.155630
  N      -2.533939     -7.198981      2.499228
  C      -3.355683     -8.157479      3.202283
  C      -4.006257     -7.563360      4.465978
  N      -4.637734     -6.303904      4.163010
  Mo     -3.970043     -4.310872      3.846351
  N      -2.035189     -4.920080      4.293157
  C      -0.993836     -5.437073      3.431747
  C      -1.213800     -6.908893      3.013052
  H      -0.008341     -5.347115      3.921404
  H      -0.951393     -4.799006      2.537665
  H      -1.054596     -7.552675      3.891524
  H      -0.422691     -7.168470      2.282297
  H      -4.724772     -8.283931      4.888135
  H      -3.230171     -7.406653      5.234316
  H      -4.150232     -8.496539      2.520449
  H      -2.775991     -9.054903      3.492457
  H      -4.411289     -5.733360      0.029833
  H      -5.032247     -6.483359      1.511941
  H      -2.067958     -6.290970      0.697291
  H      -3.090933     -7.731945      0.523412
  C      -3.242675     -3.700259      1.329262
  C      -3.004271     -3.282787      0.001812
  C      -2.302926     -2.104369     -0.191286
  C      -1.865165     -1.345990      0.908113
  C      -2.115231     -1.824886      2.197042
  C      -1.678372     -1.113740      3.428372
  O      -1.643909     -1.615731      4.534666
  C      -1.258664      0.358098      3.270936
  O      -0.365515      0.770898      2.600016
  Br     -2.353109      1.520912      4.430516
  N      -2.745458     -3.000243      2.376416
  C      -5.956296     -6.070539      4.234913
  C      -7.052130     -6.934387      4.473827
  C      -8.321970     -6.385891      4.502067
  C      -8.510349     -5.011149      4.288954
  C      -7.402540     -4.208395      4.015894
  C      -7.691851     -2.761410      3.752161
  O      -8.592053     -2.177152      4.320211
  C      -6.899327     -2.058686      2.618623
  O      -6.109265     -2.583399      1.894669
  Br     -7.393893     -0.164498      2.421439
  N      -6.158584     -4.733094      3.985421
  C      -2.126634     -5.141231      5.613442
  C      -1.205104     -5.724682      6.514794
  C      -1.629571     -5.981808      7.806150
  C      -2.948805     -5.688316      8.185831
  C      -3.781954     -5.049776      7.269358
  C      -5.174884     -4.735051      7.701848
  O      -5.878558     -5.527588      8.291222
  C      -5.646902     -3.273740      7.496408
  O      -4.897913     -2.340411      7.419191
  Br     -7.575508     -3.074941      7.513817
  N      -3.370898     -4.744604      6.022767
  H      -3.395716     -3.852537     -0.840264
  H      -2.105955     -1.748030     -1.202919
  H      -1.306896     -0.425062      0.757772
  H      -6.890622     -7.998657      4.638652
  H      -9.186142     -7.024384      4.690694
  H      -9.499925     -4.559217      4.307426
  H      -0.193742     -5.963128      6.187835
  H      -0.945652     -6.430976      8.527612
  H      -3.325851     -5.921845      9.179881
  N      -4.399189     -2.651322      4.379654
  N      -4.895689     -1.516840      4.715978
  H      -5.185936     -1.365518      5.691025
  H      -4.679858     -0.686792      4.152745
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.755585197050
  N      -3.959558     -4.729503      1.840187
  C      -4.175839     -5.942784      1.087794
  C      -2.910638     -6.839033      1.159017
  N      -2.542814     -7.194617      2.504207
  C      -3.363915     -8.153425      3.208479
  C      -4.006736     -7.560002      4.476762
  N      -4.637403     -6.299145      4.178283
  Mo     -3.967189     -4.315736      3.851674
  N      -2.027910     -4.924166      4.293918
  C      -0.990541     -5.443338      3.429967
  C      -1.217966     -6.914602      3.012158
  H      -0.004178     -5.356023      3.918086
  H      -0.948903     -4.805638      2.535478
  H      -1.058025     -7.557966      3.890655
  H      -0.431818     -7.179493      2.278476
  H      -4.726490     -8.277286      4.901796
  H      -3.226674     -7.406197      5.241379
  H      -4.163551     -8.488369      2.530580
  H      -2.785811     -9.053561      3.492550
  H      -4.411397     -5.722892      0.033545
  H      -5.036913     -6.474155      1.513174
  H      -2.071800     -6.293333      0.700840
  H      -3.099371     -7.731059      0.528235
  C      -3.246029     -3.692163      1.337574
  C      -3.016189     -3.265493      0.011651
  C      -2.320072     -2.083939     -0.177407
  C      -1.876495     -1.332586      0.923736
  C      -2.119554     -1.820222      2.210557
  C      -1.677346     -1.106192      3.437006
  O      -1.648097     -1.595147      4.549616
  C      -1.227293      0.355022      3.266511
  O      -0.275491      0.733331      2.660119
  Br     -2.399543      1.561716      4.301782
  N      -2.747944     -2.995961      2.388045
  C      -5.957312     -6.069363      4.235962
  C      -7.051090     -6.934804      4.469962
  C      -8.323057     -6.389084      4.491146
  C      -8.512558     -5.016623      4.274914
  C      -7.404760     -4.212884      4.002351
  C      -7.694764     -2.766664      3.734041
  O      -8.599358     -2.182964      4.295460
  C      -6.899390     -2.070751      2.600752
  O      -6.126087     -2.608517      1.868364
  Br     -7.368385     -0.169256      2.409199
  N      -6.160534     -4.734301      3.975309
  C      -2.116679     -5.147315      5.615114
  C      -1.198029     -5.738193      6.514038
  C      -1.619868     -5.992626      7.806878
  C      -2.935859     -5.690253      8.190946
  C      -3.767413     -5.047517      7.275112
  C      -5.157521     -4.728628      7.710786
  O      -5.856508     -5.514578      8.314789
  C      -5.634353     -3.270869      7.492946
  O      -4.891207     -2.332927      7.420715
  Br     -7.566543     -3.086155      7.488108
  N      -3.357589     -4.743340      6.028357
  H      -3.410818     -3.830705     -0.831878
  H      -2.129932     -1.720564     -1.187898
  H      -1.319138     -0.410595      0.775176
  H      -6.887931     -7.998167      4.638189
  H      -9.186410     -7.029238      4.677258
  H      -9.502666     -4.565964      4.290158
  H      -0.189834     -5.985602      6.184265
  H      -0.936851     -6.447408      8.525451
  H      -3.310891     -5.921416      9.186049
  N      -4.409527     -2.662279      4.387750
  N      -4.924181     -1.530287      4.714831
  H      -5.185333     -1.368203      5.696455
  H      -4.707158     -0.703114      4.148458
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.756435170524
  N      -3.956537     -4.726151      1.845147
  C      -4.178428     -5.937155      1.090974
  C      -2.917761     -6.838751      1.162776
  N      -2.552758     -7.190355      2.510186
  C      -3.373251     -8.149942      3.214576
  C      -4.008171     -7.557504      4.487483
  N      -4.637794     -6.294957      4.193771
  Mo     -3.963328     -4.319965      3.856234
  N      -2.020369     -4.927524      4.295175
  C      -0.986903     -5.449967      3.428876
  C      -1.223335     -6.920373      3.012520
  H       0.000817     -5.366745      3.914742
  H      -0.944824     -4.813067      2.533726
  H      -1.063535     -7.563923      3.890830
  H      -0.442077     -7.190857      2.275793
  H      -4.728014     -8.272725      4.915571
  H      -3.223988     -7.406135      5.248095
  H      -4.177303     -8.480516      2.539841
  H      -2.796694     -9.052661      3.493236
  H      -4.412885     -5.714076      0.037147
  H      -5.042664     -6.464504      1.515296
  H      -2.076593     -6.297691      0.703571
  H      -3.109810     -7.731495      0.534190
  C      -3.248555     -3.684693      1.344948
  C      -3.026523     -3.250103      0.019445
  C      -2.335759     -2.064790     -0.165257
  C      -1.888890     -1.319210      0.938150
  C      -2.125791     -1.813967      2.222831
  C      -1.676407     -1.099833      3.446258
  O      -1.654331     -1.579717      4.562865
  C      -1.201986      0.352702      3.267588
  O      -0.200765      0.705079      2.730012
  Br     -2.445265      1.590556      4.176155
  N      -2.751504     -2.990826      2.398419
  C      -5.959385     -6.067971      4.235254
  C      -7.052520     -6.934210      4.464166
  C      -8.325691     -6.390513      4.476892
  C      -8.515470     -5.019534      4.257495
  C      -7.406492     -4.216185      3.986399
  C      -7.696853     -2.770494      3.714911
  O      -8.605911     -2.188115      4.270582
  C      -6.897256     -2.080988      2.583881
  O      -6.142150     -2.631819      1.842256
  Br     -7.335968     -0.170827      2.402748
  N      -6.162165     -4.735825      3.962795
  C      -2.105818     -5.151617      5.617005
  C      -1.188496     -5.748434      6.513779
  C      -1.606797     -6.000050      7.808100
  C      -2.919840     -5.690613      8.196745
  C      -3.750908     -5.044789      7.282539
  C      -5.138528     -4.723159      7.723526
  O      -5.830437     -5.503109      8.343609
  C      -5.620748     -3.270712      7.490924
  O      -4.882065     -2.329201      7.422115
  Br     -7.555768     -3.099076      7.464387
  N      -3.343382     -4.741608      6.034835
  H      -3.423515     -3.812444     -0.824659
  H      -2.151596     -1.694671     -1.174429
  H      -1.333159     -0.395459      0.792605
  H      -6.889062     -7.996756      4.637003
  H      -9.188588     -7.032120      4.660064
  H      -9.505645     -4.569205      4.268771
  H      -0.183461     -6.004115      6.180701
  H      -0.923522     -6.458930      8.523735
  H      -3.292897     -5.919243      9.193050
  N      -4.419928     -2.673149      4.394653
  N      -4.952751     -1.544105      4.710983
  H      -5.185891     -1.372968      5.698555
  H      -4.734386     -0.721245      4.138792
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.757213799900
  N      -3.951476     -4.723419      1.849553
  C      -4.181353     -5.931685      1.093134
  C      -2.926468     -6.840463      1.166211
  N      -2.564774     -7.187644      2.516384
  C      -3.386122     -8.147086      3.220124
  C      -4.012123     -7.555496      4.498069
  N      -4.639206     -6.290358      4.209599
  Mo     -3.957901     -4.324779      3.859894
  N      -2.012141     -4.932183      4.295850
  C      -0.983192     -5.459769      3.427210
  C      -1.230597     -6.928936      3.013079
  H       0.006437     -5.381917      3.909865
  H      -0.940203     -4.823990      2.531183
  H      -1.072318     -7.573100      3.891205
  H      -0.454525     -7.206060      2.273295
  H      -4.731671     -8.269075      4.929418
  H      -3.223389     -7.407137      5.254247
  H      -4.194694     -8.471451      2.547868
  H      -2.812655     -9.053503      3.493390
  H      -4.414475     -5.705656      0.039637
  H      -5.049506     -6.453302      1.516762
  H      -2.082180     -6.305845      0.705351
  H      -3.123029     -7.734405      0.540816
  C      -3.247412     -3.678099      1.352051
  C      -3.030709     -3.236455      0.027152
  C      -2.344468     -2.047605     -0.152842
  C      -1.896780     -1.307048      0.953504
  C      -2.130783     -1.807581      2.235685
  C      -1.677469     -1.091686      3.456663
  O      -1.657166     -1.563162      4.576614
  C      -1.195752      0.357242      3.268816
  O      -0.158752      0.699523      2.797688
  Br     -2.516595      1.609309      4.039761
  N      -2.752915     -2.986381      2.408538
  C      -5.962622     -6.065094      4.233762
  C      -7.056532     -6.931018      4.457655
  C      -8.329969     -6.387396      4.461633
  C      -8.518090     -5.016654      4.239586
  C      -7.406661     -4.215422      3.970074
  C      -7.694043     -2.769374      3.696072
  O      -8.605120     -2.184997      4.246606
  C      -6.889657     -2.089546      2.565386
  O      -6.154803     -2.656089      1.815068
  Br     -7.289636     -0.169929      2.394032
  N      -6.163108     -4.735882      3.949325
  C      -2.093410     -5.155744      5.618344
  C      -1.176204     -5.757299      6.513168
  C      -1.589411     -6.005163      7.809481
  C      -2.899075     -5.689206      8.203381
  C      -3.731118     -5.041713      7.291445
  C      -5.117023     -4.720824      7.739538
  O      -5.798008     -5.496027      8.377637
  C      -5.611136     -3.276423      7.490762
  O      -4.880489     -2.328603      7.424749
  Br     -7.548048     -3.125369      7.441680
  N      -3.327045     -4.740123      6.041919
  H      -3.428086     -3.796917     -0.817861
  H      -2.164485     -1.671567     -1.160598
  H      -1.343540     -0.380655      0.812305
  H      -6.894297     -7.992937      4.635627
  H      -9.193330     -7.029311      4.641718
  H      -9.507510     -4.564776      4.247017
  H      -0.174579     -6.021230      6.176081
  H      -0.904718     -6.467040      8.521850
  H      -3.269834     -5.915135      9.201135
  N      -4.427224     -2.685319      4.402279
  N      -4.976615     -1.560058      4.711605
  H      -5.185092     -1.383233      5.704236
  H      -4.762149     -0.739828      4.133466
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.757930559337
  N      -3.946099     -4.720988      1.853797
  C      -4.185316     -5.926225      1.095019
  C      -2.936803     -6.843073      1.169437
  N      -2.577936     -7.185551      2.522398
  C      -3.400439     -8.144828      3.225129
  C      -4.017453     -7.554251      4.508329
  N      -4.641090     -6.286262      4.225626
  Mo     -3.950281     -4.329553      3.863241
  N      -2.003596     -4.937598      4.296588
  C      -0.979772     -5.471256      3.425401
  C      -1.238989     -6.938676      3.013307
  H       0.012067     -5.399662      3.904328
  H      -0.935567     -4.836371      2.528671
  H      -1.082783     -7.584225      3.890810
  H      -0.468521     -7.222461      2.270125
  H      -4.736350     -8.266721      4.942778
  H      -3.223919     -7.409288      5.259892
  H      -4.213421     -8.462403      2.555047
  H      -2.830436     -9.055146      3.493148
  H      -4.417235     -5.697440      0.041902
  H      -5.057529     -6.441318      1.518475
  H      -2.089427     -6.315667      0.706040
  H      -3.138818     -7.738581      0.548105
  C      -3.245448     -3.672210      1.358588
  C      -3.033153     -3.225077      0.034040
  C      -2.351176     -2.032918     -0.141706
  C      -1.904332     -1.295654      0.967501
  C      -2.135406     -1.801181      2.247623
  C      -1.679976     -1.086946      3.469299
  O      -1.660087     -1.556817      4.589573
  C      -1.202890      0.362644      3.278865
  O      -0.138566      0.710505      2.879630
  Br     -2.601262      1.608398      3.915854
  N      -2.753269     -2.982451      2.417209
  C      -5.965956     -6.061738      4.231408
  C      -7.061385     -6.927124      4.449814
  C      -8.334499     -6.383266      4.444513
  C      -8.520391     -5.012720      4.219530
  C      -7.406467     -4.213933      3.951977
  C      -7.691781     -2.768254      3.674330
  O      -8.606218     -2.182014      4.217418
  C      -6.880684     -2.097303      2.545857
  O      -6.164620     -2.677157      1.787918
  Br     -7.241040     -0.168774      2.384993
  N      -6.163471     -4.735807      3.934757
  C      -2.080117     -5.159420      5.619905
  C      -1.162090     -5.764329      6.512691
  C      -1.569458     -6.008266      7.811317
  C      -2.875466     -5.686245      8.210758
  C      -3.709091     -5.037671      7.301270
  C      -5.092966     -4.715778      7.756761
  O      -5.764030     -5.484541      8.413010
  C      -5.596108     -3.278936      7.491830
  O      -4.870724     -2.326464      7.431315
  Br     -7.532804     -3.143491      7.416013
  N      -3.309322     -4.738877      6.049555
  H      -3.430296     -3.784723     -0.811492
  H      -2.174597     -1.652017     -1.148248
  H      -1.354617     -0.366095      0.830715
  H      -6.900704     -7.988346      4.633407
  H      -9.198774     -7.024993      4.621084
  H      -9.508978     -4.559009      4.222321
  H      -0.163907     -6.035735      6.171057
  H      -0.882707     -6.472217      8.520411
  H      -3.243916     -5.908904      9.210140
  N      -4.432106     -2.696381      4.409628
  N      -4.996250     -1.575045      4.711427
  H      -5.180627     -1.392506      5.708412
  H      -4.787585     -0.757775      4.126068
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.758617339134
  N      -3.938915     -4.719541      1.856329
  C      -4.189209     -5.921248      1.095245
  C      -2.948878     -6.848239      1.172216
  N      -2.593452     -7.185378      2.528265
  C      -3.418364     -8.143198      3.230277
  C      -4.025879     -7.552878      4.518611
  N      -4.644896     -6.281597      4.241691
  Mo     -3.941328     -4.334748      3.864702
  N      -1.995522     -4.944164      4.295965
  C      -0.977725     -5.485428      3.422137
  C      -1.249730     -6.951095      3.013334
  H       0.016556     -5.420422      3.896760
  H      -0.932619     -4.851837      2.524430
  H      -1.096162     -7.597397      3.890786
  H      -0.485160     -7.242606      2.267060
  H      -4.744385     -8.263821      4.956357
  H      -3.227280     -7.411805      5.265286
  H      -4.235990     -8.453032      2.562286
  H      -2.853075     -9.058101      3.493105
  H      -4.419006     -5.689729      0.042358
  H      -5.066407     -6.428280      1.518392
  H      -2.097272     -6.330100      0.706126
  H      -3.157406     -7.745812      0.556191
  C      -3.240007     -3.668008      1.363116
  C      -3.028377     -3.217655      0.039488
  C      -2.350322     -2.022418     -0.132925
  C      -1.907449     -1.286186      0.978924
  C      -2.137789     -1.795836      2.257109
  C      -1.682391     -1.083793      3.480356
  O      -1.651162     -1.556952      4.598582
  C      -1.233187      0.374649      3.292575
  O      -0.157308      0.752596      2.959517
  Br     -2.715746      1.581554      3.812272
  N      -2.751141     -2.979562      2.423532
  C      -5.970535     -6.056489      4.228419
  C      -7.068600     -6.919922      4.441963
  C      -8.340642     -6.373539      4.427650
  C      -8.521978     -5.002424      4.200099
  C      -7.404651     -4.207626      3.933953
  C      -7.683638     -2.761076      3.652836
  O      -8.598965     -2.169118      4.188224
  C      -6.865911     -2.102376      2.523513
  O      -6.169915     -2.698053      1.758995
  Br     -7.183822     -0.165742      2.367190
  N      -6.163500     -4.733584      3.919190
  C      -2.065924     -5.162359      5.620580
  C      -1.145322     -5.767638      6.511152
  C      -1.544447     -6.005825      7.813330
  C      -2.846420     -5.678909      8.219343
  C      -3.683981     -5.032235      7.312085
  C      -5.066848     -4.714263      7.775093
  O      -5.723605     -5.477636      8.452020
  C      -5.588860     -3.289009      7.491852
  O      -4.875822     -2.326685      7.435969
  Br     -7.524930     -3.182085      7.390839
  N      -3.290523     -4.737478      6.057379
  H      -3.423047     -3.777811     -0.806823
  H      -2.174756     -1.638571     -1.138495
  H      -1.362433     -0.352814      0.846388
  H      -6.910842     -7.980553      4.631584
  H      -9.206980     -7.013373      4.601031
  H      -9.508987     -4.545240      4.198921
  H      -0.150881     -6.046005      6.163973
  H      -0.853965     -6.469614      8.518922
  H      -3.211307     -5.897808      9.220890
  N      -4.432232     -2.708056      4.417787
  N      -5.005762     -1.590116      4.719435
  H      -5.166737     -1.405647      5.720597
  H      -4.805280     -0.773362      4.129594
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.759286604727
  N      -3.929077     -4.720607      1.856277
  C      -4.190616     -5.918502      1.093010
  C      -2.959809     -6.856945      1.174384
  N      -2.609321     -7.188596      2.533835
  C      -3.438279     -8.143603      3.235361
  C      -4.038314     -7.552055      4.527147
  N      -4.651118     -6.277209      4.254150
  Mo     -3.931040     -4.341009      3.863579
  N      -1.989070     -4.953207      4.295079
  C      -0.977063     -5.502501      3.419257
  C      -1.261560     -6.966640      3.014545
  H       0.019239     -5.443946      3.890342
  H      -0.930576     -4.870509      2.520395
  H      -1.111489     -7.612710      3.892808
  H      -0.502117     -7.266477      2.266371
  H      -4.758003     -8.260466      4.967126
  H      -3.235996     -7.415270      5.270453
  H      -4.259664     -8.446158      2.568662
  H      -2.878593     -9.063072      3.494595
  H      -4.416468     -5.684416      0.039942
  H      -5.073778     -6.416627      1.514702
  H      -2.102922     -6.349203      0.706456
  H      -3.175067     -7.756598      0.563895
  C      -3.229775     -3.667854      1.365138
  C      -3.016366     -3.215875      0.042776
  C      -2.341705     -2.017790     -0.126480
  C      -1.904742     -1.281249      0.988040
  C      -2.134413     -1.795446      2.264385
  C      -1.683094     -1.087568      3.491327
  O      -1.634487     -1.570421      4.604525
  C      -1.304194      0.392343      3.321423
  O      -0.238653      0.838992      3.048685
  Br     -2.898734      1.502874      3.727299
  N      -2.743996     -2.981093      2.427229
  C      -5.976665     -6.049458      4.221276
  C      -7.078724     -6.909360      4.429032
  C      -8.348988     -6.359047      4.403156
  C      -8.523939     -4.987835      4.170414
  C      -7.402553     -4.197981      3.906456
  C      -7.675071     -2.750721      3.619028
  O      -8.590130     -2.152200      4.147311
  C      -6.850695     -2.100807      2.489129
  O      -6.171020     -2.707651      1.718910
  Br     -7.132362     -0.157731      2.338895
  N      -6.163312     -4.729298      3.898539
  C      -2.053072     -5.167348      5.620972
  C      -1.127169     -5.772111      6.506079
  C      -1.515590     -6.004868      7.812490
  C      -2.812941     -5.673388      8.227356
  C      -3.656589     -5.027909      7.324366
  C      -5.035540     -4.709738      7.799374
  O      -5.680543     -5.468225      8.493276
  C      -5.562999     -3.286095      7.523672
  O      -4.853309     -2.319731      7.492793
  Br     -7.497667     -3.184066      7.418812
  N      -3.272814     -4.738083      6.065391
  H      -3.407904     -3.776452     -0.804744
  H      -2.165605     -1.631707     -1.131070
  H      -1.364925     -0.344008      0.859369
  H      -6.925348     -7.969436      4.625391
  H      -9.218604     -6.995523      4.572512
  H      -9.509196     -4.526755      4.162549
  H      -0.137313     -6.057005      6.150891
  H      -0.820054     -6.468215      8.513417
  H      -3.171619     -5.887968      9.232112
  N      -4.427291     -2.719069      4.422846
  N      -5.005233     -1.602975      4.725788
  H      -5.145189     -1.416213      5.730068
  H      -4.808197     -0.786711      4.133366
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.759802213128
  N      -3.921515     -4.722217      1.859584
  C      -4.195079     -5.915702      1.093965
  C      -2.974000     -6.865749      1.178540
  N      -2.627044     -7.193011      2.540669
  C      -3.460061     -8.144749      3.242451
  C      -4.052715     -7.551723      4.537440
  N      -4.658559     -6.273066      4.268465
  Mo     -3.919817     -4.347275      3.866146
  N      -1.984266     -4.962795      4.296463
  C      -0.978947     -5.519775      3.417319
  C      -1.275412     -6.982418      3.016607
  H       0.019752     -5.467396      3.883973
  H      -0.932294     -4.888999      2.517543
  H      -1.127916     -7.628053      3.895675
  H      -0.521292     -7.289952      2.266213
  H      -4.774032     -8.257423      4.979190
  H      -3.246867     -7.419868      5.277726
  H      -4.285227     -8.440252      2.577210
  H      -2.906025     -9.068733      3.498121
  H      -4.417498     -5.678958      0.040876
  H      -5.083793     -6.405179      1.514569
  H      -2.112174     -6.368231      0.708513
  H      -3.196528     -7.767090      0.573302
  C      -3.220858     -3.669245      1.369682
  C      -3.006150     -3.216608      0.048735
  C      -2.333813     -2.016356     -0.118644
  C      -1.901657     -1.278865      0.997927
  C      -2.129399     -1.797597      2.272988
  C      -1.683736     -1.096935      3.505474
  O      -1.605115     -1.597886      4.608930
  C      -1.387474      0.403939      3.364383
  O      -0.346480      0.931665      3.152447
  Br     -3.080829      1.395018      3.701421
  N      -2.735721     -2.984882      2.432450
  C      -5.983262     -6.040578      4.219461
  C      -7.090413     -6.895315      4.422675
  C      -8.357961     -6.338813      4.388208
  C      -8.524816     -4.967212      4.151167
  C      -7.399206     -4.183563      3.887621
  C      -7.663470     -2.735020      3.594275
  O      -8.575327     -2.128653      4.118531
  C      -6.835647     -2.090305      2.460608
  O      -6.170623     -2.703265      1.682889
  Br     -7.087358     -0.142135      2.319981
  N      -6.162640     -4.722383      3.885283
  C      -2.038970     -5.171877      5.623604
  C      -1.102248     -5.772645      6.498335
  C      -1.475182     -5.996052      7.811555
  C      -2.767124     -5.659599      8.239596
  C      -3.622347     -5.021467      7.341094
  C      -4.997136     -4.700032      7.824823
  O      -5.631752     -5.444181      8.543825
  C      -5.551674     -3.298380      7.495964
  O      -4.857593     -2.322688      7.418940
  Br     -7.480691     -3.244868      7.309826
  N      -3.253203     -4.739579      6.076911
  H      -3.395651     -3.777078     -0.799934
  H      -2.157313     -1.628619     -1.122497
  H      -1.366927     -0.338186      0.871850
  H      -6.942676     -7.955208      4.624492
  H      -9.231890     -6.970133      4.554751
  H      -9.507922     -4.501247      4.138322
  H      -0.118153     -6.062934      6.131428
  H      -0.771506     -6.455481      8.506985
  H      -3.115074     -5.867065      9.249688
  N      -4.416918     -2.728747      4.434135
  N      -4.992915     -1.613463      4.743844
  H      -5.112395     -1.425501      5.750575
  H      -4.798510     -0.796469      4.150777
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.760476447969
  N      -3.919310     -4.722571      1.861389
  C      -4.199132     -5.912395      1.092778
  C      -2.984481     -6.869620      1.181143
  N      -2.640991     -7.191657      2.546001
  C      -3.474567     -8.143796      3.246912
  C      -4.062882     -7.552389      4.544832
  N      -4.666610     -6.272069      4.279923
  Mo     -3.918555     -4.354519      3.868081
  N      -1.985353     -4.966363      4.298299
  C      -0.983914     -5.526445      3.416346
  C      -1.286693     -6.988485      3.018617
  H       0.016391     -5.476297      3.879608
  H      -0.938874     -4.896615      2.515825
  H      -1.140239     -7.633220      3.898506
  H      -0.536137     -7.300981      2.266860
  H      -4.784365     -8.257665      4.986987
  H      -3.255031     -7.423270      5.283234
  H      -4.302105     -8.435157      2.582771
  H      -2.922672     -9.070185      3.498528
  H      -4.417350     -5.672717      0.039547
  H      -5.092254     -6.396751      1.510352
  H      -2.119202     -6.379268      0.709872
  H      -3.210840     -7.772898      0.580412
  C      -3.220498     -3.666848      1.374298
  C      -3.003868     -3.211877      0.054764
  C      -2.333948     -2.010154     -0.110607
  C      -1.907639     -1.271788      1.007235
  C      -2.140299     -1.790442      2.281140
  C      -1.698495     -1.085800      3.512284
  O      -1.573017     -1.592438      4.608888
  C      -1.384809      0.410713      3.360328
  O      -0.334357      0.938127      3.209087
  Br     -3.089614      1.412116      3.642395
  N      -2.740517     -2.981511      2.439360
  C      -5.991241     -6.041171      4.212606
  C      -7.099797     -6.895393      4.409168
  C      -8.367164     -6.338438      4.364074
  C      -8.531255     -4.967283      4.123803
  C      -7.403391     -4.185580      3.864053
  C      -7.661591     -2.736621      3.568546
  O      -8.574060     -2.126634      4.086970
  C      -6.829257     -2.095539      2.434227
  O      -6.177618     -2.713000      1.649047
  Br     -7.053713     -0.143369      2.306714
  N      -6.167938     -4.725671      3.867938
  C      -2.031733     -5.170635      5.627378
  C      -1.084475     -5.764300      6.494724
  C      -1.445643     -5.984639      7.812233
  C      -2.735090     -5.651005      8.249834
  C      -3.600405     -5.019474      7.355666
  C      -4.972191     -4.699875      7.847336
  O      -5.599333     -5.439339      8.578071
  C      -5.539425     -3.307350      7.504060
  O      -4.861392     -2.317659      7.475582
  Br     -7.468329     -3.274471      7.317332
  N      -3.243687     -4.741501      6.087417
  H      -3.388128     -3.773160     -0.795751
  H      -2.154546     -1.622143     -1.113833
  H      -1.376620     -0.328437      0.883284
  H      -6.953574     -7.954521      4.616056
  H      -9.242738     -6.968607      4.526077
  H      -9.513863     -4.500309      4.105208
  H      -0.103248     -6.053546      6.119719
  H      -0.734397     -6.438916      8.503327
  H      -3.074050     -5.855730      9.263532
  N      -4.427130     -2.742456      4.442274
  N      -5.012399     -1.630932      4.751198
  H      -5.121107     -1.437766      5.758416
  H      -4.826276     -0.814403      4.153657
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.760906058655
  N      -3.918324     -4.718753      1.866078
  C      -4.203245     -5.903701      1.092566
  C      -2.995358     -6.868626      1.183412
  N      -2.656041     -7.188177      2.550317
  C      -3.489910     -8.142125      3.248858
  C      -4.074231     -7.554488      4.550311
  N      -4.675963     -6.272143      4.291053
  Mo     -3.919476     -4.362934      3.874319
  N      -1.987912     -4.972539      4.303400
  C      -0.990166     -5.533277      3.417610
  C      -1.299255     -6.994115      3.020617
  H       0.011368     -5.485445      3.878102
  H      -0.946808     -4.903263      2.517201
  H      -1.154049     -7.638753      3.900686
  H      -0.552066     -7.310881      2.267625
  H      -4.797331     -8.258965      4.990884
  H      -3.265227     -7.429916      5.287989
  H      -4.319949     -8.428780      2.585810
  H      -2.939757     -9.070943      3.494623
  H      -4.415827     -5.658394      0.039535
  H      -5.101401     -6.383780      1.504605
  H      -2.126353     -6.384914      0.712228
  H      -3.225964     -7.772177      0.585073
  C      -3.221314     -3.659871      1.384236
  C      -3.002139     -3.199485      0.066753
  C      -2.331890     -1.997899     -0.093742
  C      -1.909797     -1.261914      1.026216
  C      -2.149086     -1.781719      2.297862
  C      -1.699653     -1.076061      3.525163
  O      -1.581800     -1.573876      4.626455
  C      -1.376251      0.418454      3.366459
  O      -0.324216      0.946688      3.241255
  Br     -3.110292      1.419253      3.447891
  N      -2.746313     -2.975235      2.453712
  C      -5.999917     -6.043208      4.204328
  C      -7.109406     -6.897308      4.391311
  C      -8.376909     -6.341097      4.333260
  C      -8.538618     -4.971070      4.090656
  C      -7.407805     -4.190670      3.839157
  C      -7.659044     -2.741790      3.544013
  O      -8.574677     -2.130484      4.054709
  C      -6.817468     -2.102177      2.415340
  O      -6.177806     -2.721230      1.622047
  Br     -7.017122     -0.146409      2.306953
  N      -6.173416     -4.730011      3.851062
  C      -2.025790     -5.173550      5.635020
  C      -1.067756     -5.760549      6.494411
  C      -1.417805     -5.981309      7.815254
  C      -2.705043     -5.652483      8.262678
  C      -3.580038     -5.026003      7.374038
  C      -4.947182     -4.706738      7.874962
  O      -5.557109     -5.430210      8.635804
  C      -5.509574     -3.310580      7.541800
  O      -4.828670     -2.322662      7.521679
  Br     -7.435877     -3.275927      7.319607
  N      -3.236393     -4.749879      6.101724
  H      -3.382256     -3.758332     -0.787066
  H      -2.148257     -1.608067     -1.095500
  H      -1.378965     -0.317873      0.905391
  H      -6.964625     -7.955842      4.601963
  H      -9.253868     -6.970994      4.488148
  H      -9.520907     -4.503954      4.064582
  H      -0.088509     -6.045503      6.111922
  H      -0.699281     -6.430985      8.501693
  H      -3.034123     -5.856316      9.279717
  N      -4.441824     -2.758162      4.455332
  N      -5.040275     -1.650557      4.758136
  H      -5.142150     -1.446866      5.764367
  H      -4.864568     -0.837552      4.152279
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.758225194400
  N      -3.917552     -4.719027      1.866823
  C      -4.209638     -5.900916      1.091798
  C      -3.009745     -6.875011      1.187185
  N      -2.673862     -7.189275      2.556656
  C      -3.509019     -8.141626      3.256263
  C      -4.087661     -7.553247      4.559893
  N      -4.685742     -6.268713      4.302604
  Mo     -3.918276     -4.370016      3.875799
  N      -1.990164     -4.978425      4.303409
  C      -0.997328     -5.543226      3.414339
  C      -1.314357     -7.003759      3.023366
  H       0.006065     -5.497084      3.870624
  H      -0.956158     -4.915922      2.512003
  H      -1.170613     -7.645463      3.905761
  H      -0.571101     -7.327894      2.269779
  H      -4.813044     -8.254935      5.001125
  H      -3.277237     -7.432125      5.296305
  H      -4.342240     -8.424432      2.595523
  H      -2.961629     -9.072842      3.498661
  H      -4.416634     -5.652954      0.038309
  H      -5.113182     -6.374389      1.499923
  H      -2.136660     -6.400635      0.714119
  H      -3.246506     -7.780061      0.593866
  C      -3.220736     -3.659320      1.386638
  C      -2.998920     -3.197461      0.070139
  C      -2.327169     -1.996505     -0.088202
  C      -1.907297     -1.261248      1.032563
  C      -2.150014     -1.781713      2.303041
  C      -1.685506     -1.082341      3.528163
  O      -1.586255     -1.576273      4.632919
  C      -1.402063      0.422259      3.384306
  O      -0.365262      0.989591      3.338704
  Br     -3.171653      1.370401      3.476007
  N      -2.747785     -2.974841      2.458051
  C      -6.008458     -6.039264      4.198598
  C      -7.120529     -6.890348      4.380123
  C      -8.386896     -6.332252      4.308608
  C      -8.543802     -4.963327      4.059151
  C      -7.408818     -4.187088      3.812447
  C      -7.650538     -2.738771      3.511278
  O      -8.567474     -2.121957      4.012725
  C      -6.800804     -2.105325      2.383562
  O      -6.171556     -2.727676      1.584504
  Br     -6.980721     -0.147139      2.284362
  N      -6.176466     -4.728544      3.833767
  C      -2.016508     -5.171457      5.637836
  C      -1.043263     -5.748853      6.485504
  C      -1.377079     -5.964387      7.811945
  C      -2.660541     -5.638515      8.273205
  C      -3.550022     -5.021928      7.391491
  C      -4.912311     -4.704385      7.903708
  O      -5.505899     -5.411614      8.692355
  C      -5.493516     -3.323830      7.541445
  O      -4.831346     -2.323496      7.525162
  Br     -7.420796     -3.324253      7.313238
  N      -3.224577     -4.752410      6.112815
  H      -3.376936     -3.754523     -0.785757
  H      -2.140560     -1.606324     -1.089287
  H      -1.375903     -0.317457      0.912616
  H      -6.979349     -7.948011      4.597600
  H      -9.266433     -6.959570      4.459114
  H      -9.524943     -4.494474      4.024142
  H      -0.067481     -6.030113      6.092226
  H      -0.648739     -6.406612      8.492850
  H      -2.975400     -5.838388      9.295503
  N      -4.447896     -2.769210      4.460790
  N      -5.052974     -1.662937      4.758517
  H      -5.144298     -1.445144      5.762792
  H      -4.891256     -0.856095      4.140539
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.761999304726
  N      -3.921174     -4.717208      1.869492
  C      -4.218224     -5.896011      1.091952
  C      -3.024834     -6.877531      1.192192
  N      -2.691866     -7.187627      2.563953
  C      -3.527025     -8.140311      3.263649
  C      -4.101349     -7.553365      4.570012
  N      -4.697548     -6.267450      4.315192
  Mo     -3.920995     -4.377524      3.879878
  N      -1.997653     -4.981210      4.305948
  C      -1.008457     -5.547425      3.413166
  C      -1.330334     -7.007861      3.027678
  H      -0.003058     -5.501252      3.864815
  H      -0.970895     -4.922139      2.509301
  H      -1.187382     -7.646907      3.912138
  H      -0.590082     -7.337513      2.273509
  H      -4.827782     -8.254382      5.010771
  H      -3.290247     -7.434714      5.305806
  H      -4.362658     -8.420056      2.604559
  H      -2.980756     -9.073162      3.502220
  H      -4.419240     -5.645706      0.037949
  H      -5.126463     -6.364562      1.495335
  H      -2.148368     -6.410894      0.717671
  H      -3.266493     -7.784038      0.603353
  C      -3.225748     -3.655476      1.391792
  C      -3.001318     -3.191213      0.076983
  C      -2.331132     -1.988346     -0.077433
  C      -1.914168     -1.254897      1.046064
  C      -2.156822     -1.780884      2.314686
  C      -1.681487     -1.097173      3.544424
  O      -1.556393     -1.610982      4.637377
  C      -1.390178      0.408726      3.425585
  O      -0.354893      0.978598      3.395646
  Br     -3.161889      1.359815      3.548521
  N      -2.754739     -2.973218      2.465022
  C      -6.018918     -6.038663      4.194575
  C      -7.132675     -6.888344      4.370213
  C      -8.398325     -6.330146      4.285206
  C      -8.552547     -4.962382      4.028316
  C      -7.415144     -4.188077      3.786065
  C      -7.652349     -2.741801      3.473417
  O      -8.572625     -2.120461      3.963150
  C      -6.797396     -2.112791      2.344211
  O      -6.172617     -2.734724      1.541419
  Br     -6.973085     -0.153375      2.246293
  N      -6.183087     -4.730083      3.818870
  C      -2.010048     -5.166300      5.642669
  C      -1.017166     -5.732587      6.473370
  C      -1.329080     -5.940072      7.807208
  C      -2.606351     -5.615167      8.287712
  C      -3.515923     -5.013657      7.415240
  C      -4.874395     -4.693451      7.942604
  O      -5.449819     -5.368543      8.772693
  C      -5.487507     -3.343950      7.507127
  O      -4.856465     -2.324448      7.474713
  Br     -7.412099     -3.408658      7.252122
  N      -3.214973     -4.754805      6.128243
  H      -3.376376     -3.745964     -0.781882
  H      -2.143346     -1.595358     -1.077235
  H      -1.385084     -0.309632      0.928948
  H      -6.993743     -7.944915      4.594762
  H      -9.279673     -6.956126      4.430857
  H      -9.533498     -4.493893      3.982432
  H      -0.045789     -6.007914      6.065460
  H      -0.587799     -6.372209      8.480732
  H      -2.901577     -5.807795      9.317323
  N      -4.457427     -2.779958      4.470600
  N      -5.065431     -1.675322      4.765297
  H      -5.147081     -1.445707      5.767152
  H      -4.917959     -0.873929      4.136850
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.762460873399
  N      -3.921710     -4.714396      1.872223
  C      -4.226412     -5.890923      1.094004
  C      -3.040940     -6.881299      1.199282
  N      -2.710389     -7.184928      2.573739
  C      -3.546026     -8.136577      3.274671
  C      -4.113087     -7.549332      4.584445
  N      -4.706352     -6.261539      4.331824
  Mo     -3.920066     -4.382711      3.882929
  N      -1.998887     -4.983892      4.306726
  C      -1.014964     -5.553970      3.410237
  C      -1.345492     -7.013791      3.032307
  H      -0.006869     -5.509410      3.855686
  H      -0.980687     -4.931772      2.504059
  H      -1.204141     -7.650071      3.919026
  H      -0.610188     -7.351628      2.276830
  H      -4.840035     -8.248729      5.027116
  H      -3.299659     -7.432727      5.317619
  H      -4.385289     -8.412131      2.618456
  H      -3.001979     -9.071707      3.509625
  H      -4.422429     -5.639577      0.039354
  H      -5.139785     -6.352097      1.494575
  H      -2.161010     -6.424652      0.721531
  H      -3.289648     -7.789878      0.616834
  C      -3.227573     -3.650960      1.396093
  C      -3.001180     -3.184852      0.082179
  C      -2.336268     -1.977866     -0.068464
  C      -1.924615     -1.244587      1.057669
  C      -2.165514     -1.776290      2.324370
  C      -1.693476     -1.098299      3.558583
  O      -1.542844     -1.624617      4.642179
  C      -1.397745      0.407860      3.452759
  O      -0.363051      0.979093      3.435993
  Br     -3.173075      1.355811      3.567350
  N      -2.760064     -2.969276      2.470827
  C      -6.027018     -6.033037      4.193656
  C      -7.142908     -6.880493      4.365327
  C      -8.407323     -6.321734      4.266523
  C      -8.557945     -4.955110      4.000621
  C      -7.417332     -4.184488      3.760574
  C      -7.648851     -2.740543      3.435106
  O      -8.569159     -2.110700      3.914403
  C      -6.785596     -2.124677      2.305711
  O      -6.171019     -2.754648      1.501688
  Br     -6.936225     -0.162138      2.205536
  N      -6.185872     -4.727856      3.804134
  C      -1.998370     -5.161156      5.646151
  C      -0.994932     -5.723191      6.468441
  C      -1.290237     -5.927530      7.806250
  C      -2.561496     -5.604333      8.299957
  C      -3.481606     -5.007060      7.436890
  C      -4.836647     -4.696939      7.978582
  O      -5.404969     -5.377262      8.808358
  C      -5.475409     -3.363087      7.535016
  O      -4.872851     -2.326696      7.524065
  Br     -7.372509     -3.497667      7.132769
  N      -3.199349     -4.754324      6.143166
  H      -3.372367     -3.739351     -0.778560
  H      -2.149688     -1.581659     -1.067216
  H      -1.402951     -0.294613      0.944203
  H      -7.007126     -7.935537      4.599043
  H      -9.290324     -6.946119      4.409198
  H      -9.537809     -4.485446      3.944477
  H      -0.027042     -5.996470      6.051025
  H      -0.540833     -6.356896      8.472635
  H      -2.844956     -5.796247      9.333116
  N      -4.463672     -2.787873      4.475595
  N      -5.078146     -1.684584      4.759488
  H      -5.151490     -1.442807      5.759041
  H      -4.943555     -0.891111      4.118336
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.760213140571
  N      -3.923544     -4.706575      1.871711
  C      -4.230764     -5.878844      1.089871
  C      -3.052831     -6.877527      1.201955
  N      -2.728161     -7.177968      2.578602
  C      -3.561898     -8.133447      3.277831
  C      -4.127078     -7.552651      4.591631
  N      -4.721757     -6.264978      4.342273
  Mo     -3.930266     -4.391951      3.885044
  N      -2.007991     -4.983892      4.307442
  C      -1.027585     -5.552320      3.405653
  C      -1.361645     -7.011973      3.033842
  H      -0.017046     -5.507503      3.845456
  H      -0.998377     -4.931310      2.498424
  H      -1.220107     -7.643919      3.923228
  H      -0.629403     -7.355168      2.278497
  H      -4.853362     -8.254700      5.031697
  H      -3.314049     -7.437140      5.325282
  H      -4.401875     -8.407537      2.622444
  H      -3.016383     -9.068666      3.507293
  H      -4.417737     -5.625352      0.033930
  H      -5.149787     -6.335261      1.483134
  H      -2.167840     -6.430760      0.724407
  H      -3.307434     -7.786528      0.623206
  C      -3.231049     -3.639354      1.401476
  C      -2.991814     -3.171425      0.092248
  C      -2.321071     -1.966534     -0.050801
  C      -1.916349     -1.236918      1.077139
  C      -2.174679     -1.767782      2.340280
  C      -1.698577     -1.096288      3.570979
  O      -1.567925     -1.624059      4.671576
  C      -1.379286      0.411223      3.454716
  O      -0.308033      0.970944      3.457329
  Br     -3.106491      1.354912      3.488164
  N      -2.774524     -2.958621      2.481518
  C      -6.039617     -6.039186      4.187997
  C      -7.156140     -6.884541      4.357830
  C      -8.418987     -6.325710      4.247791
  C      -8.566558     -4.960752      3.971002
  C      -7.423028     -4.194100      3.732249
  C      -7.648791     -2.751796      3.393853
  O      -8.570436     -2.114568      3.870927
  C      -6.785674     -2.144449      2.255617
  O      -6.184639     -2.778979      1.436869
  Br     -6.934864     -0.173308      2.171616
  N      -6.194547     -4.737596      3.786052
  C      -1.991689     -5.157578      5.648382
  C      -0.977361     -5.717764      6.461129
  C      -1.254438     -5.920097      7.803470
  C      -2.520110     -5.595413      8.314113
  C      -3.452570     -5.007302      7.458992
  C      -4.799297     -4.689739      8.015967
  O      -5.342654     -5.331592      8.893231
  C      -5.452729     -3.387818      7.537754
  O      -4.879537     -2.365389      7.511247
  Br     -7.341277     -3.529996      7.182304
  N      -3.191789     -4.760445      6.158340
  H      -3.354608     -3.725398     -0.772000
  H      -2.121072     -1.570592     -1.046241
  H      -1.387818     -0.290008      0.967798
  H      -7.023740     -7.938828      4.596618
  H      -9.302243     -6.949184      4.388125
  H      -9.545279     -4.491524      3.905150
  H      -0.011464     -5.983410      6.035105
  H      -0.494699     -6.343922      8.462095
  H      -2.788793     -5.781444      9.352878
  N      -4.497294     -2.804186      4.483469
  N      -5.114885     -1.697507      4.778707
  H      -5.176833     -1.447439      5.780582
  H      -5.036849     -0.893671      4.139443
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.757504063215
  N      -3.929496     -4.703447      1.875644
  C      -4.236986     -5.871414      1.088998
  C      -3.063929     -6.875049      1.204005
  N      -2.744938     -7.172745      2.582451
  C      -3.580159     -8.129106      3.279759
  C      -4.142817     -7.549835      4.595234
  N      -4.734531     -6.260329      4.346602
  Mo     -3.944466     -4.395933      3.885953
  N      -2.019083     -4.983579      4.304507
  C      -1.040581     -5.549531      3.398978
  C      -1.375226     -7.011123      3.035843
  H      -0.027665     -5.498623      3.832717
  H      -1.017013     -4.933771      2.487888
  H      -1.233357     -7.639898      3.927022
  H      -0.646271     -7.359148      2.279991
  H      -4.872097     -8.250550      5.033052
  H      -3.330396     -7.436446      5.330702
  H      -4.422019     -8.401019      2.625621
  H      -3.036199     -9.065284      3.508285
  H      -4.416215     -5.614193      0.032101
  H      -5.161191     -6.324235      1.474847
  H      -2.176557     -6.433661      0.727231
  H      -3.323061     -7.783717      0.626349
  C      -3.235127     -3.634083      1.411163
  C      -2.985361     -3.163637      0.103828
  C      -2.312630     -1.960779     -0.029427
  C      -1.914043     -1.234488      1.098294
  C      -2.184233     -1.762188      2.358429
  C      -1.720463     -1.082857      3.586159
  O      -1.607203     -1.587012      4.698640
  C      -1.423828      0.391841      3.465582
  O      -0.367083      0.860724      3.484234
  Br     -3.057912      1.399629      3.407110
  N      -2.787962     -2.953965      2.496973
  C      -6.048651     -6.035282      4.181195
  C      -7.163722     -6.878366      4.352541
  C      -8.426381     -6.316968      4.234048
  C      -8.569977     -4.953733      3.942335
  C      -7.422169     -4.192882      3.703604
  C      -7.627941     -2.753519      3.345985
  O      -8.544260     -2.103905      3.805407
  C      -6.753845     -2.164326      2.209632
  O      -6.165064     -2.811331      1.395505
  Br     -6.881332     -0.191415      2.125226
  N      -6.196432     -4.736729      3.770682
  C      -1.982126     -5.154647      5.644642
  C      -0.957509     -5.707375      6.454525
  C      -1.217796     -5.906741      7.800430
  C      -2.481043     -5.585124      8.325464
  C      -3.424503     -5.009569      7.475130
  C      -4.765736     -4.697092      8.037550
  O      -5.280719     -5.319523      8.954324
  C      -5.434030     -3.409303      7.531638
  O      -4.877645     -2.349018      7.521321
  Br     -7.330851     -3.588665      7.234292
  N      -3.182287     -4.766144      6.171297
  H      -3.339800     -3.714040     -0.766735
  H      -2.103770     -1.564627     -1.023608
  H      -1.383936     -0.287396      0.992192
  H      -7.032997     -7.932425      4.593718
  H      -9.311524     -6.937461      4.373810
  H      -9.547160     -4.483227      3.865476
  H       0.008438     -5.963638      6.022978
  H      -0.447348     -6.321823      8.452789
  H      -2.737237     -5.767543      9.368517
  N      -4.520007     -2.807498      4.501967
  N      -5.131583     -1.727862      4.803981
  H      -5.156547     -1.499417      5.778453
  H      -5.111445     -0.917038      4.190864
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.749946325492
  N      -3.933380     -4.704649      1.879574
  C      -4.247401     -5.875042      1.094401
  C      -3.075054     -6.880789      1.205434
  N      -2.749835     -7.177959      2.584498
  C      -3.584704     -8.132979      3.283626
  C      -4.142093     -7.551734      4.600375
  N      -4.730655     -6.259569      4.352407
  Mo     -3.940226     -4.398792      3.889943
  N      -2.016470     -4.986636      4.303296
  C      -1.037867     -5.554701      3.396506
  C      -1.377439     -7.016391      3.033785
  H      -0.023724     -5.505142      3.827911
  H      -1.015777     -4.938498      2.485406
  H      -1.236151     -7.646960      3.924971
  H      -0.649789     -7.366148      2.274732
  H      -4.870509     -8.251666      5.040176
  H      -3.327475     -7.439852      5.333280
  H      -4.428842     -8.402099      2.630683
  H      -3.041864     -9.071227      3.510849
  H      -4.431174     -5.619720      0.038082
  H      -5.171704     -6.324911      1.485811
  H      -2.188619     -6.440575      0.723609
  H      -3.336875     -7.791446      0.630249
  C      -3.238711     -3.635961      1.412134
  C      -2.991760     -3.164263      0.101153
  C      -2.320356     -1.960069     -0.036377
  C      -1.919723     -1.232358      1.097212
  C      -2.184317     -1.763644      2.359591
  C      -1.718489     -1.080529      3.598170
  O      -1.608993     -1.579743      4.673056
  C      -1.424922      0.418338      3.498256
  O      -0.311402      0.922355      3.527708
  Br     -3.130304      1.435293      3.465881
  N      -2.785840     -2.955211      2.496246
  C      -6.049381     -6.035414      4.189322
  C      -7.165619     -6.879176      4.365152
  C      -8.428911     -6.316491      4.248879
  C      -8.572582     -4.953348      3.952047
  C      -7.424496     -4.192968      3.708014
  C      -7.629966     -2.759123      3.337133
  O      -8.546026     -2.108306      3.780316
  C      -6.747799     -2.183677      2.196534
  O      -6.158643     -2.830037      1.408745
  Br     -6.843054     -0.218978      2.074940
  N      -6.195996     -4.737277      3.776640
  C      -1.978429     -5.156632      5.642211
  C      -0.953294     -5.704184      6.453685
  C      -1.216198     -5.903075      7.798858
  C      -2.480555     -5.587016      8.319342
  C      -3.422984     -5.011192      7.469284
  C      -4.767881     -4.711444      8.014228
  O      -5.287057     -5.352988      8.914744
  C      -5.449636     -3.413238      7.508978
  O      -4.874731     -2.262165      7.534940
  Br     -7.360008     -3.659008      7.147363
  N      -3.176242     -4.767530      6.168906
  H      -3.348710     -3.713988     -0.769932
  H      -2.117060     -1.564230     -1.033274
  H      -1.392770     -0.283569      0.991147
  H      -7.034643     -7.933347      4.607238
  H      -9.315182     -6.936576      4.392941
  H      -9.549870     -4.481110      3.873995
  H       0.014229     -5.959883      6.023723
  H      -0.446139     -6.317923      8.451806
  H      -2.740207     -5.773390      9.360127
  N      -4.497633     -2.807725      4.504922
  N      -5.097083     -1.710158      4.813840
  H      -5.135513     -1.461632      5.818185
  H      -5.036518     -0.905029      4.168327
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.759816878737
  N      -3.929113     -4.707889      1.871053
  C      -4.243732     -5.880264      1.088844
  C      -3.072538     -6.887308      1.205045
  N      -2.746124     -7.182021      2.584046
  C      -3.577408     -8.136203      3.285720
  C      -4.136052     -7.552675      4.601610
  N      -4.729979     -6.264263      4.352889
  Mo     -3.937487     -4.398826      3.883743
  N      -2.008888     -4.992554      4.301617
  C      -1.033647     -5.562705      3.393550
  C      -1.375246     -7.022504      3.031559
  H      -0.019569     -5.516288      3.824690
  H      -1.011025     -4.946174      2.483327
  H      -1.234901     -7.651664      3.923709
  H      -0.648931     -7.375283      2.272612
  H      -4.863147     -8.252271      5.043005
  H      -3.322040     -7.437522      5.332370
  H      -4.421379     -8.408300      2.634556
  H      -3.031701     -9.072113      3.512103
  H      -4.425099     -5.626453      0.032734
  H      -5.168077     -6.330044      1.479017
  H      -2.185972     -6.447803      0.722629
  H      -3.334232     -7.798330      0.632704
  C      -3.235390     -3.640671      1.404956
  C      -2.993055     -3.170783      0.096844
  C      -2.323002     -1.961489     -0.042690
  C      -1.923261     -1.232923      1.096899
  C      -2.186841     -1.770794      2.359201
  C      -1.729328     -1.095921      3.607825
  O      -1.604612     -1.632682      4.678832
  C      -1.423955      0.436174      3.528679
  O      -0.349760      0.973147      3.558988
  Br     -3.154109      1.472608      3.541355
  N      -2.785731     -2.960855      2.487919
  C      -6.049898     -6.036779      4.186947
  C      -7.171798     -6.876771      4.364175
  C      -8.431502     -6.311109      4.244765
  C      -8.573300     -4.949471      3.947479
  C      -7.426875     -4.188942      3.702344
  C      -7.640350     -2.751989      3.337922
  O      -8.561919     -2.094233      3.786968
  C      -6.755944     -2.180893      2.197078
  O      -6.166239     -2.831928      1.400093
  Br     -6.839829     -0.211385      2.072075
  N      -6.197765     -4.737787      3.770647
  C      -1.976914     -5.157855      5.642505
  C      -0.957047     -5.710725      6.448895
  C      -1.217348     -5.907978      7.795220
  C      -2.472411     -5.584267      8.319399
  C      -3.414333     -5.003792      7.472006
  C      -4.758994     -4.674727      8.032413
  O      -5.288317     -5.270699      8.931455
  C      -5.432943     -3.401345      7.524225
  O      -4.867785     -2.371902      7.499273
  Br     -7.330096     -3.593972      7.134963
  N      -3.169192     -4.766099      6.169039
  H      -3.353086     -3.723799     -0.769109
  H      -2.121327     -1.563413     -1.037508
  H      -1.398904     -0.283692      0.995964
  H      -7.045498     -7.930517      4.609465
  H      -9.318977     -6.929329      4.389444
  H      -9.550942     -4.476877      3.870202
  H       0.008030     -5.972146      6.014799
  H      -0.448482     -6.326336      8.445594
  H      -2.728676     -5.764222      9.361539
  N      -4.499140     -2.820310      4.492940
  N      -5.109561     -1.714708      4.803212
  H      -5.165612     -1.446487      5.840223
  H      -5.020722     -0.924972      4.127349
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.754582850399
  N      -3.927053     -4.705303      1.872918
  C      -4.237548     -5.874352      1.087740
  C      -3.066037     -6.879903      1.208065
  N      -2.748073     -7.175547      2.587107
  C      -3.583378     -8.131547      3.284395
  C      -4.147215     -7.550142      4.600043
  N      -4.737999     -6.260321      4.349405
  Mo     -3.941625     -4.397569      3.881636
  N      -2.015745     -4.988839      4.302333
  C      -1.038958     -5.557911      3.398752
  C      -1.378328     -7.017425      3.038868
  H      -0.026407     -5.510282      3.830808
  H      -1.014310     -4.943072      2.487716
  H      -1.239161     -7.646470      3.929962
  H      -0.652111     -7.368886      2.283028
  H      -4.875015     -8.251364      5.038738
  H      -3.334940     -7.435146      5.333946
  H      -4.424994     -8.402395      2.629833
  H      -3.039457     -9.067961      3.513642
  H      -4.415016     -5.620410      0.030596
  H      -5.162003     -6.324118      1.473572
  H      -2.177850     -6.441454      0.731776
  H      -3.325808     -7.788877      0.633309
  C      -3.230638     -3.637490      1.406554
  C      -2.974811     -3.172085      0.101818
  C      -2.300696     -1.967905     -0.035787
  C      -1.908488     -1.236420      1.091328
  C      -2.180145     -1.762776      2.349855
  C      -1.725030     -1.081466      3.585815
  O      -1.628422     -1.644655      4.732431
  C      -1.428124      0.437830      3.459286
  O      -0.393487      0.975136      3.467883
  Br     -3.199909      1.412851      3.411170
  N      -2.785346     -2.956200      2.488807
  C      -6.054020     -6.029547      4.177635
  C      -7.175912     -6.867248      4.352792
  C      -8.433213     -6.300113      4.230939
  C      -8.569566     -4.935706      3.936676
  C      -7.420485     -4.180004      3.695107
  C      -7.625496     -2.736114      3.345272
  O      -8.534401     -2.080558      3.799090
  C      -6.754416     -2.156164      2.208618
  O      -6.178878     -2.824736      1.363592
  Br     -6.840737     -0.173399      2.122885
  N      -6.194963     -4.731647      3.762463
  C      -1.976355     -5.158674      5.642062
  C      -0.953225     -5.705982      6.454315
  C      -1.208496     -5.907379      7.799891
  C      -2.466387     -5.592408      8.326387
  C      -3.410632     -5.012657      7.480218
  C      -4.753265     -4.708948      8.050331
  O      -5.265798     -5.355396      8.953314
  C      -5.438645     -3.408194      7.566478
  O      -4.898107     -2.332761      7.580912
  Br     -7.345058     -3.661471      7.205714
  N      -3.170501     -4.769120      6.175547
  H      -3.327433     -3.727346     -0.764795
  H      -2.090146     -1.576455     -1.029334
  H      -1.380171     -0.288314      0.989508
  H      -7.051213     -7.921131      4.598027
  H      -9.322002     -6.915495      4.374057
  H      -9.544429     -4.459404      3.861335
  H       0.011687     -5.962932      6.020960
  H      -0.435702     -6.323404      8.447790
  H      -2.721751     -5.778052      9.367978
  N      -4.517774     -2.815611      4.497978
  N      -5.122533     -1.721658      4.813291
  H      -5.117050     -1.503862      5.781888
  H      -5.067832     -0.930740      4.159667
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.758039688235
  N      -3.933754     -4.706497      1.873552
  C      -4.246745     -5.875193      1.090078
  C      -3.077201     -6.880891      1.204463
  N      -2.752247     -7.173885      2.583760
  C      -3.586757     -8.127690      3.284720
  C      -4.147002     -7.545565      4.599339
  N      -4.737920     -6.256489      4.349302
  Mo     -3.941705     -4.399177      3.881720
  N      -2.019533     -4.981326      4.295213
  C      -1.043228     -5.551342      3.390937
  C      -1.381573     -7.012702      3.032809
  H      -0.030434     -5.500058      3.822425
  H      -1.022318     -4.938209      2.477976
  H      -1.241514     -7.640221      3.926073
  H      -0.655602     -7.365763      2.276519
  H      -4.873529     -8.245466      5.040900
  H      -3.332472     -7.430491      5.331600
  H      -4.429750     -8.397226      2.631599
  H      -3.044299     -9.064505      3.514414
  H      -4.429995     -5.618257      0.034244
  H      -5.171003     -6.321905      1.480731
  H      -2.190957     -6.443188      0.722365
  H      -3.338653     -7.792356      0.632900
  C      -3.237371     -3.636482      1.410098
  C      -2.987125     -3.163910      0.097758
  C      -2.320269     -1.958467     -0.029681
  C      -1.925736     -1.232679      1.105499
  C      -2.189500     -1.766740      2.366602
  C      -1.729771     -1.106066      3.620468
  O      -1.607745     -1.615209      4.681866
  C      -1.428976      0.356024      3.541671
  O      -0.392307      0.885351      3.584096
  Br     -3.175565      1.286056      3.550720
  N      -2.789478     -2.959306      2.497419
  C      -6.054161     -6.031078      4.178296
  C      -7.172367     -6.870161      4.353909
  C      -8.433572     -6.304316      4.229418
  C      -8.573904     -4.943307      3.927510
  C      -7.423070     -4.187706      3.683631
  C      -7.621799     -2.754712      3.312052
  O      -8.537676     -2.100536      3.757303
  C      -6.731857     -2.179114      2.177791
  O      -6.147751     -2.825817      1.384260
  Br     -6.793335     -0.221280      2.070559
  N      -6.197559     -4.735866      3.760166
  C      -1.975200     -5.146010      5.634286
  C      -0.946307     -5.695259      6.441516
  C      -1.195080     -5.891362      7.788435
  C      -2.452559     -5.568327      8.320860
  C      -3.403103     -4.990258      7.476980
  C      -4.736544     -4.676173      8.060070
  O      -5.235028     -5.310277      8.981403
  C      -5.437415     -3.382224      7.570339
  O      -4.894918     -2.306502      7.547832
  Br     -7.337921     -3.616062      7.240769
  N      -3.170467     -4.756472      6.169559
  H      -3.338278     -3.712855     -0.776532
  H      -2.114503     -1.558417     -1.025616
  H      -1.400807     -0.282964      1.005531
  H      -7.044676     -7.922467      4.601168
  H      -9.321913     -6.919777      4.374456
  H      -9.549760     -4.469251      3.845479
  H       0.016900     -5.954754      6.005083
  H      -0.418534     -6.308120      8.432566
  H      -2.703608     -5.746996      9.365063
  N      -4.503994     -2.806847      4.490098
  N      -5.125588     -1.725587      4.773578
  H      -5.160438     -1.494951      5.742919
  H      -5.070204     -0.949467      4.131052
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.759332976628
  N      -3.931477     -4.704676      1.872626
  C      -4.246021     -5.875628      1.089676
  C      -3.077605     -6.883888      1.208741
  N      -2.753130     -7.177403      2.589007
  C      -3.584745     -8.132907      3.290598
  C      -4.143617     -7.551355      4.607886
  N      -4.737151     -6.262985      4.358495
  Mo     -3.942901     -4.401397      3.884754
  N      -2.013012     -4.989034      4.302355
  C      -1.037818     -5.558428      3.392714
  C      -1.380637     -7.019091      3.034058
  H      -0.022451     -5.511518      3.821318
  H      -1.017889     -4.942780      2.481669
  H      -1.238977     -7.646167      3.927355
  H      -0.656496     -7.374281      2.274430
  H      -4.869867     -8.252700      5.049158
  H      -3.329078     -7.435186      5.338792
  H      -4.428618     -8.404134      2.638794
  H      -3.039026     -9.069071      3.516347
  H      -4.425192     -5.622424      0.032762
  H      -5.171880     -6.323116      1.478849
  H      -2.189420     -6.447567      0.726992
  H      -3.340337     -7.795402      0.637622
  C      -3.237866     -3.636406      1.409832
  C      -2.988466     -3.166196      0.103386
  C      -2.318170     -1.958028     -0.032675
  C      -1.923415     -1.229877      1.105970
  C      -2.192558     -1.766733      2.366374
  C      -1.737789     -1.097469      3.609600
  O      -1.630255     -1.634430      4.685165
  C      -1.412272      0.422184      3.523387
  O      -0.341919      0.981245      3.553502
  Br     -3.130140      1.415763      3.512131
  N      -2.793036     -2.956489      2.494808
  C      -6.055049     -6.037030      4.186703
  C      -7.177673     -6.873272      4.368182
  C      -8.435404     -6.305822      4.245014
  C      -8.573736     -4.945027      3.940993
  C      -7.425283     -4.189859      3.690939
  C      -7.633434     -2.754586      3.316099
  O      -8.554624     -2.087389      3.769062
  C      -6.748451     -2.196184      2.166589
  O      -6.168033     -2.852018      1.370414
  Br     -6.814879     -0.218992      2.062980
  N      -6.198740     -4.740663      3.763861
  C      -1.972529     -5.154675      5.641953
  C      -0.947660     -5.704947      6.445907
  C      -1.200520     -5.903775      7.792750
  C      -2.455835     -5.584823      8.322155
  C      -3.401385     -5.007291      7.476629
  C      -4.744173     -4.691856      8.032518
  O      -5.269312     -5.299726      8.929311
  C      -5.430162     -3.418968      7.519727
  O      -4.873674     -2.346577      7.501179
  Br     -7.318295     -3.648253      7.101278
  N      -3.163490     -4.767977      6.175227
  H      -3.343625     -3.719258     -0.764292
  H      -2.111922     -1.560034     -1.026128
  H      -1.397681     -0.280613      1.005857
  H      -7.054034     -7.926172      4.618116
  H      -9.323785     -6.921245      4.393503
  H      -9.549634     -4.470559      3.860434
  H       0.016594     -5.964203      6.008994
  H      -0.426557     -6.321431      8.437735
  H      -2.709097     -5.767620      9.364177
  N      -4.511910     -2.823066      4.495815
  N      -5.118902     -1.704219      4.818740
  H      -5.168620     -1.422905      5.870911
  H      -5.074282     -0.906493      4.146133
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.754556727043
  N      -3.939692     -4.701870      1.878730
  C      -4.253550     -5.870425      1.092570
  C      -3.084167     -6.878691      1.207684
  N      -2.758323     -7.173435      2.585372
  C      -3.587072     -8.131618      3.286440
  C      -4.144301     -7.550594      4.605296
  N      -4.740300     -6.263895      4.359474
  Mo     -3.947383     -4.399539      3.888213
  N      -2.021236     -4.987332      4.303002
  C      -1.049010     -5.556151      3.390698
  C      -1.385819     -7.017143      3.031753
  H      -0.034313     -5.504048      3.819426
  H      -1.031111     -4.942417      2.478391
  H      -1.240612     -7.644851      3.923227
  H      -0.663520     -7.369588      2.271655
  H      -4.870827     -8.250684      5.048464
  H      -3.327541     -7.434035      5.334219
  H      -4.434423     -8.402515      2.637925
  H      -3.039651     -9.068027      3.509718
  H      -4.433654     -5.611376      0.037084
  H      -5.178636     -6.320195      1.478690
  H      -2.197854     -6.439856      0.726563
  H      -3.348492     -7.788101      0.634549
  C      -3.245102     -3.632134      1.415308
  C      -2.989953     -3.164567      0.110493
  C      -2.320117     -1.958131     -0.024014
  C      -1.929104     -1.226300      1.107960
  C      -2.201037     -1.758256      2.367474
  C      -1.750122     -1.082223      3.607567
  O      -1.655819     -1.637699      4.713254
  C      -1.427767      0.425459      3.516232
  O      -0.310457      0.938137      3.560256
  Br     -3.169348      1.475387      3.493774
  N      -2.800953     -2.951503      2.500267
  C      -6.056043     -6.034512      4.181057
  C      -7.176683     -6.872510      4.357942
  C      -8.436440     -6.304652      4.228691
  C      -8.572817     -4.944565      3.922175
  C      -7.424071     -4.187556      3.678652
  C      -7.619033     -2.751026      3.300810
  O      -8.527052     -2.094841      3.706390
  C      -6.731807     -2.190077      2.170279
  O      -6.170335     -2.862100      1.356857
  Br     -6.764006     -0.215162      2.045116
  N      -6.199632     -4.737090      3.758581
  C      -1.972914     -5.153123      5.645586
  C      -0.947746     -5.703450      6.446199
  C      -1.193000     -5.901605      7.796717
  C      -2.443933     -5.579225      8.333723
  C      -3.393213     -4.999998      7.489589
  C      -4.731915     -4.674619      8.061782
  O      -5.245842     -5.278551      8.971907
  C      -5.413613     -3.397985      7.556307
  O      -4.873709     -2.369469      7.535784
  Br     -7.315569     -3.617505      7.180726
  N      -3.163332     -4.765343      6.184868
  H      -3.340810     -3.720181     -0.757526
  H      -2.110219     -1.563997     -1.017824
  H      -1.405355     -0.275893      1.008250
  H      -7.051044     -7.925104      4.607526
  H      -9.326160     -6.918752      4.373560
  H      -9.548591     -4.471956      3.836509
  H       0.014741     -5.962418      6.003983
  H      -0.416465     -6.318883      8.438835
  H      -2.691172     -5.758551      9.378591
  N      -4.524604     -2.819606      4.506157
  N      -5.128924     -1.761321      4.805023
  H      -5.119286     -1.537671      5.794801
  H      -5.087173     -0.977590      4.150600
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.751607737937
  N      -3.930396     -4.704436      1.869258
  C      -4.243039     -5.873520      1.084676
  C      -3.076797     -6.885241      1.207149
  N      -2.759247     -7.177657      2.587700
  C      -3.595324     -8.131764      3.287385
  C      -4.157143     -7.549416      4.602369
  N      -4.747958     -6.259751      4.351476
  Mo     -3.946440     -4.403630      3.878251
  N      -2.021449     -4.986593      4.294205
  C      -1.045451     -5.558014      3.390407
  C      -1.387477     -7.019352      3.036062
  H      -0.032544     -5.509087      3.821608
  H      -1.023662     -4.945293      2.477600
  H      -1.250071     -7.644396      3.931143
  H      -0.661975     -7.377392      2.281260
  H      -4.883803     -8.249874      5.042723
  H      -3.343450     -7.433635      5.334767
  H      -4.438031     -8.400446      2.633121
  H      -3.053038     -9.069116      3.516372
  H      -4.418098     -5.618323      0.026940
  H      -5.171843     -6.317848      1.469977
  H      -2.185290     -6.452141      0.728937
  H      -3.339195     -7.796443      0.635941
  C      -3.231060     -3.634515      1.408013
  C      -2.971371     -3.163303      0.101300
  C      -2.302341     -1.956391     -0.025771
  C      -1.917185     -1.228676      1.108423
  C      -2.187398     -1.761947      2.366085
  C      -1.740234     -1.082927      3.617668
  O      -1.621068     -1.601986      4.729692
  C      -1.439122      0.411395      3.509833
  O      -0.439299      0.901872      3.540177
  Br     -3.183877      1.405638      3.490577
  N      -2.789848     -2.956473      2.496319
  C      -6.063402     -6.031406      4.173337
  C      -7.185889     -6.865529      4.353279
  C      -8.443292     -6.296486      4.223966
  C      -8.577287     -4.935194      3.916884
  C      -7.424492     -4.184953      3.670427
  C      -7.621605     -2.750039      3.298645
  O      -8.532805     -2.087569      3.741204
  C      -6.731778     -2.184106      2.159556
  O      -6.154957     -2.851349      1.329266
  Br     -6.768936     -0.216861      2.062190
  N      -6.199762     -4.737607      3.749528
  C      -1.972258     -5.151370      5.633101
  C      -0.941686     -5.701705      6.437275
  C      -1.182574     -5.899144      7.785499
  C      -2.435001     -5.576289      8.326253
  C      -3.389427     -4.996938      7.489397
  C      -4.717708     -4.684715      8.090233
  O      -5.207112     -5.332729      9.024848
  C      -5.430715     -3.394955      7.602310
  O      -4.911785     -2.306043      7.584952
  Br     -7.333265     -3.683714      7.274999
  N      -3.165579     -4.762993      6.177788
  H      -3.318358     -3.714875     -0.771886
  H      -2.090827     -1.557778     -1.018815
  H      -1.394547     -0.277534      1.011877
  H      -7.063483     -7.917581      4.606156
  H      -9.333849     -6.908145      4.371868
  H      -9.551457     -4.457324      3.832973
  H       0.019315     -5.961963      5.996538
  H      -0.402725     -6.317961      8.423689
  H      -2.679758     -5.755510      9.372397
  N      -4.515186     -2.819680      4.490960
  N      -5.125738     -1.727513      4.793634
  H      -5.156244     -1.495197      5.762633
  H      -5.080342     -0.951669      4.127336
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.759079043190
  N      -3.934833     -4.704828      1.868855
  C      -4.250957     -5.874923      1.085871
  C      -3.085883     -6.887194      1.208130
  N      -2.762981     -7.177248      2.589848
  C      -3.592303     -8.133980      3.292004
  C      -4.147320     -7.553160      4.610799
  N      -4.742554     -6.265680      4.362603
  Mo     -3.946056     -4.406507      3.882382
  N      -2.015422     -4.993357      4.299237
  C      -1.043576     -5.562463      3.386532
  C      -1.388663     -7.022433      3.032223
  H      -0.026761     -5.514754      3.811099
  H      -1.026381     -4.948717      2.474089
  H      -1.245865     -7.648487      3.925724
  H      -0.668199     -7.380053      2.271153
  H      -4.871596     -8.254762      5.053878
  H      -3.330572     -7.436359      5.339022
  H      -4.437568     -8.405136      2.642682
  H      -3.045368     -9.068870      3.516719
  H      -4.425788     -5.621175      0.028131
  H      -5.179613     -6.319305      1.471501
  H      -2.197045     -6.454541      0.725098
  H      -3.352008     -7.799178      0.639592
  C      -3.239190     -3.634641      1.410583
  C      -2.983851     -3.161451      0.101123
  C      -2.312744     -1.952852     -0.023591
  C      -1.926927     -1.228240      1.122637
  C      -2.204966     -1.765944      2.382225
  C      -1.763964     -1.101836      3.640530
  O      -1.678093     -1.624145      4.703017
  C      -1.430491      0.405409      3.565912
  O      -0.353114      0.945654      3.612853
  Br     -3.149341      1.429131      3.540900
  N      -2.802431     -2.957442      2.500878
  C      -6.059749     -6.041049      4.179971
  C      -7.184035     -6.875303      4.363160
  C      -8.441168     -6.307636      4.232047
  C      -8.578394     -4.947878      3.919625
  C      -7.426828     -4.197323      3.667919
  C      -7.629023     -2.764177      3.284916
  O      -8.562331     -2.081807      3.750411
  C      -6.728671     -2.217723      2.134988
  O      -6.156762     -2.876016      1.335910
  Br     -6.763070     -0.237979      2.058980
  N      -6.201362     -4.748842      3.749863
  C      -1.966241     -5.154936      5.639654
  C      -0.935768     -5.707333      6.438977
  C      -1.179914     -5.903295      7.786996
  C      -2.432023     -5.578971      8.326101
  C      -3.382863     -5.001485      7.486674
  C      -4.719240     -4.668903      8.055891
  O      -5.240962     -5.259035      8.975208
  C      -5.392651     -3.399266      7.537874
  O      -4.819557     -2.323027      7.520049
  Br     -7.283129     -3.601872      7.121449
  N      -3.155299     -4.769782      6.180610
  H      -3.333386     -3.712967     -0.770836
  H      -2.098130     -1.550572     -1.016099
  H      -1.402048     -0.277697      1.030015
  H      -7.062425     -7.926817      4.619333
  H      -9.330607     -6.921166      4.382237
  H      -9.553943     -4.473153      3.832571
  H       0.026122     -5.966439      5.997802
  H      -0.401347     -6.320089      8.427215
  H      -2.678573     -5.755789      9.370939
  N      -4.528839     -2.822026      4.490367
  N      -5.160860     -1.697438      4.808019
  H      -5.145595     -1.445200      5.806032
  H      -5.147935     -0.912649      4.136829
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.758241715665
  N      -3.940693     -4.697003      1.880284
  C      -4.258235     -5.863695      1.093973
  C      -3.093300     -6.874589      1.210590
  N      -2.766758     -7.167192      2.589708
  C      -3.596360     -8.125951      3.290543
  C      -4.151154     -7.547457      4.611924
  N      -4.744843     -6.258509      4.367139
  Mo     -3.950607     -4.400306      3.890794
  N      -2.023769     -4.983813      4.304562
  C      -1.051543     -5.551290      3.391372
  C      -1.392267     -7.011888      3.032727
  H      -0.035682     -5.499803      3.817268
  H      -1.037015     -4.936708      2.479742
  H      -1.248585     -7.639800      3.924840
  H      -0.671398     -7.366870      2.271902
  H      -4.877084     -8.248999      5.054437
  H      -3.333520     -7.432945      5.340520
  H      -4.443268     -8.394200      2.640638
  H      -3.050099     -9.063601      3.512000
  H      -4.437477     -5.604417      0.038391
  H      -5.185476     -6.308222      1.480714
  H      -2.205590     -6.440604      0.727640
  H      -3.359147     -7.785957      0.640863
  C      -3.245886     -3.627032      1.420437
  C      -2.989340     -3.156961      0.117024
  C      -2.321634     -1.950543     -0.015352
  C      -1.929194     -1.220899      1.114579
  C      -2.199171     -1.754576      2.371737
  C      -1.747059     -1.086284      3.611238
  O      -1.647159     -1.629608      4.705898
  C      -1.410581      0.403478      3.511651
  O      -0.331856      0.940108      3.548600
  Br     -3.112556      1.381045      3.489126
  N      -2.803632     -2.946233      2.505133
  C      -6.060009     -6.033001      4.185451
  C      -7.182284     -6.867027      4.367310
  C      -8.439564     -6.298428      4.232953
  C      -8.573384     -4.940773      3.914249
  C      -7.422477     -4.188676      3.666213
  C      -7.613411     -2.761872      3.263488
  O      -8.514603     -2.113497      3.631982
  C      -6.728321     -2.206551      2.138322
  O      -6.166801     -2.874479      1.342170
  Br     -6.751748     -0.235697      2.016713
  N      -6.199326     -4.739032      3.753991
  C      -1.969393     -5.148707      5.644197
  C      -0.938217     -5.700634      6.440944
  C      -1.175313     -5.898414      7.791430
  C      -2.424813     -5.577041      8.334953
  C      -3.380180     -5.000334      7.495811
  C      -4.713201     -4.689681      8.075430
  O      -5.209227     -5.304333      8.994365
  C      -5.434542     -3.425200      7.556783
  O      -4.912928     -2.343176      7.523616
  Br     -7.319876     -3.713874      7.166518
  N      -3.157839     -4.765417      6.190007
  H      -3.339053     -3.708664     -0.753234
  H      -2.113857     -1.555346     -1.008104
  H      -1.405015     -0.270718      1.013356
  H      -7.058932     -7.918212      4.623671
  H      -9.330180     -6.910165      4.381580
  H      -9.547013     -4.466675      3.820585
  H       0.022431     -5.959639      5.995693
  H      -0.393395     -6.317110      8.427214
  H      -2.667299     -5.758485      9.380444
  N      -4.524177     -2.825726      4.508818
  N      -5.122918     -1.738139      4.826276
  H      -5.181106     -1.460331      5.867513
  H      -5.079122     -0.958725      4.152592
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.756825218314
  N      -3.937689     -4.698029      1.873992
  C      -4.249395     -5.863482      1.085807
  C      -3.085534     -6.875322      1.209832
  N      -2.767674     -7.167137      2.591195
  C      -3.600178     -8.126430      3.289141
  C      -4.160744     -7.548715      4.607399
  N      -4.754226     -6.260503      4.360383
  Mo     -3.954024     -4.405206      3.882199
  N      -2.030567     -4.982348      4.298040
  C      -1.055805     -5.550473      3.391081
  C      -1.395999     -7.011581      3.038033
  H      -0.042735     -5.499301      3.820299
  H      -1.038045     -4.937567      2.478337
  H      -1.256569     -7.635669      3.933824
  H      -0.672301     -7.369586      2.282241
  H      -4.886064     -8.251541      5.047741
  H      -3.345974     -7.431841      5.338274
  H      -4.443851     -8.395255      2.636144
  H      -3.054807     -9.063522      3.513553
  H      -4.421649     -5.606038      0.028614
  H      -5.178767     -6.307847      1.467497
  H      -2.194012     -6.444047      0.731873
  H      -3.348833     -7.786153      0.639936
  C      -3.240880     -3.627606      1.416477
  C      -2.976243     -3.157592      0.115987
  C      -2.306660     -1.951713     -0.013089
  C      -1.924793     -1.222153      1.118731
  C      -2.201626     -1.754388      2.373337
  C      -1.757735     -1.074603      3.612553
  O      -1.657870     -1.612870      4.739348
  C      -1.436150      0.413500      3.504183
  O      -0.368002      0.916960      3.543813
  Br     -3.159720      1.419252      3.475215
  N      -2.805060     -2.948126      2.505790
  C      -6.067046     -6.035155      4.173931
  C      -7.189774     -6.866110      4.356512
  C      -8.446248     -6.294515      4.223502
  C      -8.577732     -4.934615      3.911507
  C      -7.425294     -4.187081      3.659104
  C      -7.615236     -2.751856      3.279944
  O      -8.530817     -2.062872      3.757767
  C      -6.718061     -2.209542      2.126488
  O      -6.160865     -2.890288      1.297886
  Br     -6.709622     -0.235155      2.020387
  N      -6.201869     -4.742067      3.742332
  C      -1.972090     -5.145802      5.639037
  C      -0.940332     -5.694352      6.436814
  C      -1.173539     -5.891357      7.787868
  C      -2.420169     -5.570367      8.333558
  C      -3.377228     -4.995233      7.496872
  C      -4.706166     -4.679736      8.085980
  O      -5.195438     -5.298668      9.016064
  C      -5.420520     -3.404213      7.580695
  O      -4.915226     -2.348823      7.568023
  Br     -7.315120     -3.703558      7.212205
  N      -3.161531     -4.763871      6.188064
  H      -3.319405     -3.710969     -0.756593
  H      -2.090827     -1.555963     -1.003938
  H      -1.401409     -0.271050      1.021415
  H      -7.068839     -7.917315      4.614265
  H      -9.337863     -6.903579      4.374360
  H      -9.551817     -4.456225      3.825023
  H       0.019494     -5.951609      5.992043
  H      -0.390221     -6.308008      8.422356
  H      -2.659357     -5.748635      9.380185
  N      -4.530279     -2.833845      4.501395
  N      -5.119112     -1.786865      4.804741
  H      -5.123398     -1.543490      5.794521
  H      -5.095890     -1.015381      4.133842
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.759729437685
  N      -3.934038     -4.701747      1.865314
  C      -4.254067     -5.873179      1.083942
  C      -3.092268     -6.891311      1.210484
  N      -2.772199     -7.177988      2.593188
  C      -3.601976     -8.132188      3.297509
  C      -4.153654     -7.549913      4.617154
  N      -4.748077     -6.261848      4.368630
  Mo     -3.947889     -4.406648      3.881118
  N      -2.016185     -4.992481      4.296716
  C      -1.046514     -5.565331      3.382937
  C      -1.395986     -7.025814      3.032884
  H      -0.028234     -5.518849      3.804919
  H      -1.030496     -4.953416      2.469213
  H      -1.254731     -7.650373      3.927405
  H      -0.677518     -7.388900      2.271730
  H      -4.876625     -8.250859      5.061684
  H      -3.335527     -7.433306      5.343257
  H      -4.449568     -8.401539      2.649961
  H      -3.056468     -9.068118      3.521898
  H      -4.426115     -5.621531      0.025305
  H      -5.186073     -6.312688      1.469243
  H      -2.200175     -6.463598      0.726606
  H      -3.361386     -7.804648      0.644840
  C      -3.235574     -3.632302      1.406057
  C      -2.973868     -3.160384      0.095850
  C      -2.303305     -1.950337     -0.027470
  C      -1.923555     -1.223550      1.120885
  C      -2.202772     -1.761779      2.381640
  C      -1.763900     -1.092428      3.648985
  O      -1.675628     -1.618760      4.720270
  C      -1.417193      0.427285      3.577309
  O      -0.367655      0.934050      3.621327
  Br     -3.131700      1.490250      3.554353
  N      -2.800787     -2.953688      2.496797
  C      -6.066307     -6.035206      4.181500
  C      -7.191997     -6.868901      4.368353
  C      -8.449625     -6.302531      4.230567
  C      -8.585248     -4.944792      3.907605
  C      -7.432588     -4.195927      3.654291
  C      -7.632552     -2.767743      3.258113
  O      -8.566822     -2.089979      3.684890
  C      -6.723801     -2.224303      2.116953
  O      -6.154904     -2.889764      1.305787
  Br     -6.727354     -0.249728      2.034095
  N      -6.205451     -4.745873      3.743233
  C      -1.961175     -5.152568      5.637389
  C      -0.928253     -5.704973      6.432988
  C      -1.163596     -5.899198      7.782651
  C      -2.410655     -5.573429      8.329141
  C      -3.367241     -4.996590      7.495819
  C      -4.698123     -4.673763      8.084155
  O      -5.198548     -5.273253      9.014511
  C      -5.397044     -3.419328      7.568745
  O      -4.863799     -2.347529      7.546330
  Br     -7.286897     -3.681345      7.172464
  N      -3.148068     -4.766866      6.186102
  H      -3.319233     -3.713486     -0.777412
  H      -2.086502     -1.548898     -1.020473
  H      -1.400936     -0.272525      1.030656
  H      -7.070564     -7.918539      4.631672
  H      -9.340207     -6.914127      4.383354
  H      -9.560486     -4.470361      3.814338
  H       0.030347     -5.967058      5.986192
  H      -0.382442     -6.317853      8.417455
  H      -2.650850     -5.750136      9.375393
  N      -4.532728     -2.820197      4.491073
  N      -5.171502     -1.685261      4.810377
  H      -5.139356     -1.453428      5.772664
  H      -5.192815     -0.901731      4.143027
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.759867635110
  N      -3.938165     -4.698208      1.875717
  C      -4.256837     -5.864804      1.089529
  C      -3.096463     -6.879626      1.210601
  N      -2.771812     -7.169464      2.592095
  C      -3.600887     -8.128963      3.292998
  C      -4.154318     -7.551087      4.615021
  N      -4.748452     -6.262616      4.371494
  Mo     -3.951688     -4.405736      3.885863
  N      -2.022466     -4.989717      4.301223
  C      -1.051693     -5.557330      3.386674
  C      -1.396238     -7.017149      3.032618
  H      -0.035479     -5.507261      3.811423
  H      -1.037485     -4.943888      2.474180
  H      -1.253645     -7.642360      3.926853
  H      -0.677623     -7.376523      2.271500
  H      -4.880235     -8.252792      5.057607
  H      -3.335988     -7.436007      5.342595
  H      -4.448076     -8.396583      2.643927
  H      -3.054567     -9.066296      3.513069
  H      -4.431723     -5.606287      0.032879
  H      -5.186682     -6.306176      1.474207
  H      -2.207373     -6.450027      0.726956
  H      -3.365000     -7.791598      0.643522
  C      -3.243977     -3.626956      1.420203
  C      -2.981060     -3.155919      0.116111
  C      -2.314310     -1.946749     -0.009335
  C      -1.931487     -1.218541      1.130123
  C      -2.208491     -1.757172      2.385750
  C      -1.780819     -1.087210      3.631467
  O      -1.690863     -1.605186      4.699802
  C      -1.460414      0.396904      3.540066
  O      -0.378070      0.893171      3.603395
  Br     -3.195031      1.422004      3.483197
  N      -2.810879     -2.946500      2.509224
  C      -6.062705     -6.037158      4.182548
  C      -7.188796     -6.864298      4.371344
  C      -8.442837     -6.289707      4.234652
  C      -8.572642     -4.932344      3.909237
  C      -7.418672     -4.188413      3.652254
  C      -7.602414     -2.759334      3.245218
  O      -8.520726     -2.074510      3.658856
  C      -6.701783     -2.232183      2.106514
  O      -6.153852     -2.917674      1.306533
  Br     -6.676862     -0.249943      2.016992
  N      -6.198268     -4.746482      3.741441
  C      -1.963896     -5.151738      5.641017
  C      -0.929755     -5.707317      6.432451
  C      -1.160963     -5.903984      7.784231
  C      -2.407470     -5.577720      8.334659
  C      -3.365042     -5.000022      7.499590
  C      -4.697785     -4.676288      8.078047
  O      -5.203100     -5.270923      9.004725
  C      -5.406953     -3.417545      7.540804
  O      -4.863339     -2.314921      7.512351
  Br     -7.290760     -3.689579      7.107228
  N      -3.149102     -4.768448      6.193255
  H      -3.326722     -3.707781     -0.756019
  H      -2.100900     -1.547216     -1.000408
  H      -1.411270     -0.264980      1.035700
  H      -7.071588     -7.914493      4.635048
  H      -9.335334     -6.896811      4.389804
  H      -9.544922     -4.453793      3.815560
  H       0.028905     -5.968429      5.983053
  H      -0.376457     -6.324945      8.415769
  H      -2.646228     -5.755490      9.381989
  N      -4.529601     -2.832544      4.512788
  N      -5.135688     -1.738193      4.839025
  H      -5.193327     -1.455425      5.889269
  H      -5.099882     -0.961817      4.157856
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.759016889102
  N      -3.943142     -4.694497      1.878275
  C      -4.262326     -5.856909      1.088188
  C      -3.102698     -6.873520      1.211311
  N      -2.782863     -7.164527      2.592646
  C      -3.613323     -8.124813      3.290981
  C      -4.164973     -7.548908      4.615070
  N      -4.757933     -6.259357      4.372430
  Mo     -3.955049     -4.408116      3.888611
  N      -2.031504     -4.982165      4.302056
  C      -1.062169     -5.553782      3.388230
  C      -1.408078     -7.014600      3.035714
  H      -0.045913     -5.504919      3.811484
  H      -1.048468     -4.941035      2.475272
  H      -1.268565     -7.639509      3.930978
  H      -0.687918     -7.376098      2.277614
  H      -4.888442     -8.251880      5.058066
  H      -3.345739     -7.434317      5.341371
  H      -4.461599     -8.388954      2.641009
  H      -3.068768     -9.064461      3.509258
  H      -4.434317     -5.596050      0.031576
  H      -5.194451     -6.297080      1.469015
  H      -2.210607     -6.445672      0.730960
  H      -3.370757     -7.784332      0.643211
  C      -3.243795     -3.624058      1.422278
  C      -2.979991     -3.150497      0.121052
  C      -2.312914     -1.943568     -0.006729
  C      -1.930447     -1.214673      1.125441
  C      -2.204370     -1.749587      2.380411
  C      -1.749127     -1.080063      3.623539
  O      -1.656328     -1.639867      4.745304
  C      -1.404668      0.423005      3.525061
  O      -0.343932      0.993174      3.553868
  Br     -3.106454      1.378390      3.529497
  N      -2.807709     -2.945636      2.512253
  C      -6.071331     -6.034949      4.178983
  C      -7.194695     -6.866627      4.362354
  C      -8.451612     -6.298665      4.218867
  C      -8.582040     -4.943574      3.890278
  C      -7.428539     -4.196644      3.638235
  C      -7.612951     -2.775364      3.224110
  O      -8.514328     -2.106636      3.625259
  C      -6.712787     -2.232257      2.087546
  O      -6.162571     -2.893754      1.299693
  Br     -6.691287     -0.266824      1.969730
  N      -6.205252     -4.745097      3.736602
  C      -1.964271     -5.143443      5.643042
  C      -0.927509     -5.694841      6.433529
  C      -1.150223     -5.891337      7.786594
  C      -2.392952     -5.566599      8.341745
  C      -3.356991     -4.991193      7.510031
  C      -4.683301     -4.677968      8.108860
  O      -5.157238     -5.286836      9.049781
  C      -5.419915     -3.413493      7.598876
  O      -4.925207     -2.331150      7.584053
  Br     -7.304744     -3.739117      7.220093
  N      -3.150870     -4.763838      6.198421
  H      -3.321592     -3.703226     -0.753039
  H      -2.098620     -1.546750     -0.998460
  H      -1.407083     -0.263288      1.029049
  H      -7.072727     -7.915449      4.628711
  H      -9.343877     -6.907348      4.370399
  H      -9.555287     -4.468924      3.789113
  H       0.028955     -5.955132      5.980969
  H      -0.361845     -6.311145      8.414196
  H      -2.625410     -5.744470      9.390410
  N      -4.538539     -2.833962      4.503797
  N      -5.138394     -1.759994      4.813454
  H      -5.138788     -1.504375      5.817645
  H      -5.135872     -0.991956      4.127712
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.760094101101
  N      -3.931986     -4.697693      1.866224
  C      -4.249947     -5.863219      1.079117
  C      -3.093918     -6.885653      1.211529
  N      -2.781563     -7.171171      2.596615
  C      -3.614406     -8.128627      3.296466
  C      -4.169228     -7.551245      4.617210
  N      -4.762831     -6.262848      4.370313
  Mo     -3.955415     -4.413317      3.874796
  N      -2.025766     -4.986724      4.290411
  C      -1.055928     -5.560948      3.379509
  C      -1.405945     -7.022284      3.037409
  H      -0.039111     -5.512167      3.801430
  H      -1.040572     -4.952869      2.463297
  H      -1.268843     -7.641865      3.936354
  H      -0.686478     -7.390684      2.280827
  H      -4.891788     -8.254900      5.059420
  H      -3.351961     -7.433936      5.344949
  H      -4.459705     -8.395682      2.645523
  H      -3.069988     -9.065785      3.519042
  H      -4.415874     -5.607277      0.020403
  H      -5.185596     -6.298921      1.458777
  H      -2.196804     -6.464988      0.731424
  H      -3.363686     -7.798806      0.647412
  C      -3.230450     -3.626554      1.414352
  C      -2.952626     -3.155488      0.114288
  C      -2.282202     -1.946239     -0.001817
  C      -1.914078     -1.219711      1.141692
  C      -2.205083     -1.757008      2.393983
  C      -1.783201     -1.088556      3.654762
  O      -1.685781     -1.620819      4.754953
  C      -1.452107      0.398120      3.571383
  O      -0.380362      0.894170      3.626653
  Br     -3.191205      1.433908      3.526542
  N      -2.808025     -2.949536      2.509927
  C      -6.075739     -6.034328      4.176488
  C      -7.204878     -6.856714      4.368497
  C      -8.456864     -6.281288      4.226671
  C      -8.582463     -4.922764      3.901802
  C      -7.425740     -4.183179      3.646530
  C      -7.614425     -2.749050      3.260303
  O      -8.511968     -2.069605      3.675555
  C      -6.724931     -2.224190      2.093107
  O      -6.188569     -2.922566      1.225049
  Br     -6.694178     -0.246678      2.008019
  N      -6.204287     -4.745290      3.732268
  C      -1.956960     -5.143836      5.631261
  C      -0.917242     -5.694311      6.419680
  C      -1.136140     -5.884701      7.773656
  C      -2.376960     -5.558141      8.333274
  C      -3.342512     -4.987767      7.504598
  C      -4.665241     -4.667904      8.107540
  O      -5.140982     -5.258706      9.055673
  C      -5.393563     -3.421821      7.582767
  O      -4.893983     -2.362390      7.549470
  Br     -7.276584     -3.730440      7.204662
  N      -3.140983     -4.762687      6.191808
  H      -3.285950     -3.708559     -0.762602
  H      -2.054174     -1.546351     -0.989661
  H      -1.390374     -0.268220      1.055705
  H      -7.091372     -7.905143      4.639456
  H      -9.350825     -6.885177      4.383323
  H      -9.553788     -4.440649      3.810759
  H       0.037529     -5.955173      5.966081
  H      -0.346265     -6.300367      8.399600
  H      -2.605998     -5.730138      9.383324
  N      -4.561351     -2.843483      4.477124
  N      -5.186846     -1.751728      4.784999
  H      -5.173115     -1.505843      5.764500
  H      -5.228846     -0.976589      4.119476
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.758594546272
  N      -3.941645     -4.693298      1.870277
  C      -4.266620     -5.862192      1.086651
  C      -3.110275     -6.883852      1.213411
  N      -2.785904     -7.169613      2.596253
  C      -3.611050     -8.128912      3.299017
  C      -4.156640     -7.552007      4.623941
  N      -4.752673     -6.263759      4.383060
  Mo     -3.952979     -4.409598      3.887959
  N      -2.024824     -4.991464      4.303399
  C      -1.058042     -5.562478      3.384337
  C      -1.408325     -7.021192      3.033276
  H      -0.038665     -5.515321      3.804235
  H      -1.046538     -4.948965      2.471800
  H      -1.265546     -7.644998      3.928164
  H      -0.693032     -7.385341      2.270656
  H      -4.879146     -8.254853      5.069003
  H      -3.335047     -7.437442      5.346985
  H      -4.462095     -8.394458      2.654094
  H      -3.063618     -9.066378      3.514693
  H      -4.436558     -5.608585      0.028578
  H      -5.199569     -6.298749      1.469944
  H      -2.219036     -6.460147      0.727244
  H      -3.383508     -7.797746      0.650745
  C      -3.245917     -3.622275      1.414567
  C      -2.979822     -3.149777      0.108623
  C      -2.313226     -1.938298     -0.014302
  C      -1.937284     -1.209281      1.133197
  C      -2.217432     -1.752195      2.390804
  C      -1.784590     -1.086999      3.649145
  O      -1.705736     -1.613460      4.696891
  C      -1.436015      0.437503      3.578972
  O      -0.391854      0.938107      3.637577
  Br     -3.133302      1.488719      3.544638
  N      -2.815007     -2.941441      2.504809
  C      -6.069079     -6.039835      4.186671
  C      -7.196285     -6.869043      4.378890
  C      -8.452129     -6.299043      4.233972
  C      -8.583503     -4.943991      3.896357
  C      -7.429543     -4.200630      3.635477
  C      -7.615714     -2.775884      3.213468
  O      -8.561676     -2.070734      3.637420
  C      -6.689702     -2.259790      2.076050
  O      -6.135933     -2.942205      1.276606
  Br     -6.632863     -0.276596      2.000663
  N      -6.205664     -4.753940      3.734243
  C      -1.960714     -5.149811      5.645469
  C      -0.925108     -5.704952      6.432498
  C      -1.151771     -5.897964      7.784579
  C      -2.392438     -5.569089      8.338727
  C      -3.352116     -4.993858      7.508963
  C      -4.681850     -4.666499      8.086482
  O      -5.188090     -5.241574      9.023782
  C      -5.383764     -3.432824      7.533885
  O      -4.852660     -2.331110      7.513200
  Br     -7.259892     -3.723883      7.067254
  N      -3.142816     -4.767935      6.201446
  H      -3.321909     -3.702710     -0.765183
  H      -2.096369     -1.537323     -1.005516
  H      -1.418637     -0.256032      1.041651
  H      -7.077978     -7.916657      4.652293
  H      -9.344775     -6.906132      4.392217
  H      -9.557519     -4.468503      3.794692
  H       0.030900     -5.967538      5.980248
  H      -0.367808     -6.318722      8.414290
  H      -2.626082     -5.744309      9.385854
  N      -4.530040     -2.829543      4.517967
  N      -5.132405     -1.730281      4.847545
  H      -5.121556     -1.478059      5.846361
  H      -5.140023     -0.957360      4.164773
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.760844080516
  N      -3.935733     -4.695459      1.875471
  C      -4.263393     -5.854618      1.083481
  C      -3.111613     -6.879166      1.208657
  N      -2.797185     -7.164946      2.594094
  C      -3.629386     -8.124991      3.291868
  C      -4.174204     -7.549217      4.619146
  N      -4.764485     -6.257796      4.379534
  Mo     -3.954730     -4.414525      3.881921
  N      -2.021902     -4.986037      4.295074
  C      -1.058381     -5.564016      3.377357
  C      -1.417836     -7.024884      3.032939
  H      -0.038501     -5.519998      3.794351
  H      -1.044705     -4.956383      2.460680
  H      -1.282703     -7.646342      3.930956
  H      -0.702186     -7.398091      2.274378
  H      -4.897876     -8.249914      5.064244
  H      -3.351952     -7.435450      5.342106
  H      -4.480200     -8.385274      2.643635
  H      -3.088157     -9.066402      3.507833
  H      -4.433182     -5.589810      0.027247
  H      -5.200949     -6.287292      1.463616
  H      -2.216409     -6.459315      0.726120
  H      -3.386258     -7.790734      0.644202
  C      -3.233563     -3.625041      1.428465
  C      -2.963843     -3.145451      0.123866
  C      -2.295940     -1.935717      0.010250
  C      -1.920283     -1.217104      1.155934
  C      -2.204900     -1.756736      2.410162
  C      -1.774716     -1.080365      3.664139
  O      -1.684648     -1.605470      4.776278
  C      -1.444782      0.393289      3.569076
  O      -0.357547      0.879552      3.619827
  Br     -3.197227      1.446813      3.506929
  N      -2.811013     -2.950882      2.528681
  C      -6.076978     -6.031596      4.178966
  C      -7.205727     -6.853547      4.371588
  C      -8.459303     -6.278568      4.223632
  C      -8.583790     -4.926863      3.880982
  C      -7.423627     -4.191992      3.621231
  C      -7.595058     -2.774126      3.189443
  O      -8.510549     -2.082818      3.603358
  C      -6.680888     -2.263336      2.043865
  O      -6.157257     -2.939468      1.267484
  Br     -6.598895     -0.296226      1.942411
  N      -6.203753     -4.747031      3.722882
  C      -1.945979     -5.142055      5.634766
  C      -0.900606     -5.692140      6.419269
  C      -1.109082     -5.881887      7.775332
  C      -2.348946     -5.554395      8.342321
  C      -3.321934     -4.985971      7.516140
  C      -4.647788     -4.673291      8.127109
  O      -5.105518     -5.272372      9.094646
  C      -5.405825     -3.430921      7.585359
  O      -4.912609     -2.330431      7.540103
  Br     -7.292083     -3.773448      7.224956
  N      -3.127963     -4.760916      6.201321
  H      -3.300779     -3.695620     -0.754085
  H      -2.073888     -1.529289     -0.979534
  H      -1.397101     -0.263755      1.072197
  H      -7.091788     -7.901421      4.647241
  H      -9.354213     -6.882463      4.381692
  H      -9.554421     -4.446845      3.775695
  H       0.052238     -5.957269      5.957869
  H      -0.312352     -6.299133      8.395648
  H      -2.573466     -5.725746      9.394988
  N      -4.568675     -2.840503      4.495833
  N      -5.207902     -1.749357      4.803127
  H      -5.234056     -1.468570      5.816807
  H      -5.248080     -0.983964      4.108784
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.759570610486
  N      -3.938791     -4.691762      1.869790
  C      -4.260216     -5.854253      1.080370
  C      -3.107274     -6.878517      1.213506
  N      -2.792335     -7.163561      2.598436
  C      -3.622056     -8.125143      3.296404
  C      -4.172082     -7.551847      4.621563
  N      -4.766818     -6.263096      4.380051
  Mo     -3.959823     -4.415000      3.880117
  N      -2.034612     -4.984441      4.296064
  C      -1.067448     -5.558484      3.382359
  C      -1.416638     -7.017826      3.038673
  H      -0.050811     -5.509301      3.802778
  H      -1.055232     -4.948813      2.467548
  H      -1.279324     -7.638155      3.937328
  H      -0.698815     -7.385852      2.282016
  H      -4.893552     -8.257288      5.064568
  H      -3.351904     -7.436478      5.346571
  H      -4.470137     -8.388472      2.647259
  H      -3.076442     -9.064069      3.512195
  H      -4.424320     -5.596228      0.022012
  H      -5.196335     -6.287913      1.457975
  H      -2.210766     -6.459706      0.732915
  H      -3.378584     -7.791806      0.651236
  C      -3.237856     -3.619518      1.419183
  C      -2.959389     -3.147768      0.123921
  C      -2.292986     -1.938360      0.004965
  C      -1.924437     -1.208643      1.142640
  C      -2.211956     -1.747664      2.391719
  C      -1.783421     -1.087450      3.645333
  O      -1.692665     -1.646050      4.744220
  C      -1.443183      0.414187      3.564877
  O      -0.376888      0.979324      3.617197
  Br     -3.155445      1.380439      3.550063
  N      -2.815390     -2.940630      2.512086
  C      -6.078951     -6.036893      4.179214
  C      -7.207781     -6.859027      4.372249
  C      -8.459512     -6.284530      4.222826
  C      -8.582919     -4.928807      3.885621
  C      -7.426675     -4.190170      3.627140
  C      -7.605806     -2.764494      3.216174
  O      -8.488666     -2.083924      3.603013
  C      -6.715021     -2.240534      2.071680
  O      -6.187375     -2.938885      1.215014
  Br     -6.655740     -0.264019      1.982948
  N      -6.206540     -4.750110      3.724295
  C      -1.958852     -5.140861      5.637975
  C      -0.917465     -5.693896      6.420290
  C      -1.129076     -5.885301      7.776030
  C      -2.364778     -5.556465      8.342202
  C      -3.334362     -4.984137      7.517086
  C      -4.654354     -4.662859      8.121382
  O      -5.123381     -5.242237      9.070722
  C      -5.395368     -3.421943      7.593685
  O      -4.903684     -2.340471      7.572567
  Br     -7.269402     -3.757007      7.186811
  N      -3.139871     -4.762107      6.203809
  H      -3.290613     -3.700753     -0.753188
  H      -2.068359     -1.541421     -0.981963
  H      -1.402775     -0.256194      1.053328
  H      -7.093399     -7.905248      4.650447
  H      -9.354594     -6.886246      4.380923
  H      -9.553284     -4.448636      3.784762
  H       0.034738     -5.956061      5.961799
  H      -0.336412     -6.303873      8.397171
  H      -2.587960     -5.728627      9.393481
  N      -4.558220     -2.851196      4.491179
  N      -5.156606     -1.780943      4.804508
  H      -5.148586     -1.527806      5.795655
  H      -5.179451     -1.019281      4.117165
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.764872026179
  N      -3.937232     -4.688949      1.869779
  C      -4.269457     -5.852050      1.082105
  C      -3.121978     -6.883630      1.215425
  N      -2.807511     -7.163081      2.602443
  C      -3.635896     -8.122253      3.303170
  C      -4.171818     -7.546848      4.633523
  N      -4.765290     -6.256235      4.396690
  Mo     -3.957369     -4.414553      3.884185
  N      -2.025818     -4.990534      4.297976
  C      -1.064573     -5.569076      3.377795
  C      -1.426201     -7.027167      3.035879
  H      -0.042881     -5.525880      3.791692
  H      -1.053572     -4.960090      2.462251
  H      -1.288652     -7.648252      3.933503
  H      -0.715229     -7.402510      2.274172
  H      -4.892912     -8.248936      5.081714
  H      -3.345417     -7.434203      5.351877
  H      -4.491339     -8.380554      2.660520
  H      -3.092439     -9.063641      3.513773
  H      -4.431932     -5.595570      0.023455
  H      -5.209262     -6.279630      1.460586
  H      -2.224624     -6.469966      0.730664
  H      -3.400460     -7.798321      0.657021
  C      -3.238053     -3.616696      1.420684
  C      -2.967487     -3.138283      0.120105
  C      -2.300828     -1.926377      0.005102
  C      -1.928773     -1.204071      1.153060
  C      -2.215759     -1.748536      2.405382
  C      -1.793657     -1.082201      3.666717
  O      -1.734443     -1.609732      4.754667
  C      -1.441584      0.426970      3.591005
  O      -0.379350      0.911267      3.675787
  Br     -3.159938      1.499051      3.491040
  N      -2.817182     -2.939031      2.516210
  C      -6.079457     -6.033478      4.184037
  C      -7.208644     -6.857279      4.378536
  C      -8.462146     -6.286222      4.220090
  C      -8.587609     -4.935425      3.864669
  C      -7.430163     -4.199198      3.599908
  C      -7.607384     -2.781631      3.160013
  O      -8.527963     -2.078789      3.556631
  C      -6.684434     -2.273357      2.032352
  O      -6.154915     -2.972502      1.207783
  Br     -6.587614     -0.290271      1.966703
  N      -6.207903     -4.753733      3.711718
  C      -1.946693     -5.144038      5.640278
  C      -0.903005     -5.695711      6.421078
  C      -1.111734     -5.885301      7.776412
  C      -2.344820     -5.554536      8.345452
  C      -3.315205     -4.984250      7.524271
  C      -4.636278     -4.660486      8.126166
  O      -5.110218     -5.225746      9.087922
  C      -5.368325     -3.441993      7.567458
  O      -4.878879     -2.362461      7.542992
  Br     -7.245984     -3.788209      7.141022
  N      -3.123822     -4.761790      6.211656
  H      -3.303299     -3.688245     -0.757623
  H      -2.080132     -1.521653     -0.982751
  H      -1.409391     -0.250401      1.067695
  H      -7.094037     -7.901896      4.664487
  H      -9.356991     -6.888931      4.380336
  H      -9.559283     -4.458342      3.752434
  H       0.047266     -5.961854      5.959546
  H      -0.319054     -6.304416      8.396314
  H      -2.565600     -5.725107      9.396620
  N      -4.555426     -2.846779      4.514611
  N      -5.168670     -1.762522      4.840081
  H      -5.144441     -1.507686      5.830711
  H      -5.237861     -0.991296      4.166372
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.759949525329
  N      -3.940038     -4.690790      1.868517
  C      -4.267350     -5.849054      1.079101
  C      -3.121184     -6.876833      1.211680
  N      -2.807422     -7.155501      2.598578
  C      -3.634574     -8.118227      3.299008
  C      -4.176078     -7.546593      4.628411
  N      -4.773803     -6.259058      4.391784
  Mo     -3.964749     -4.419782      3.877996
  N      -2.032476     -4.981623      4.292660
  C      -1.072650     -5.557623      3.373381
  C      -1.428931     -7.017393      3.035040
  H      -0.053620     -5.509458      3.788181
  H      -1.064583     -4.951404      2.455790
  H      -1.290764     -7.632956      3.936284
  H      -0.716516     -7.393146      2.278025
  H      -4.896249     -8.249247      5.076470
  H      -3.351773     -7.430325      5.347626
  H      -4.487153     -8.379095      2.655265
  H      -3.090326     -9.057593      3.509875
  H      -4.431375     -5.584798      0.021966
  H      -5.206063     -6.277653      1.455629
  H      -2.225035     -6.463875      0.728139
  H      -3.397959     -7.790347      0.653696
  C      -3.240737     -3.616349      1.425750
  C      -2.962075     -3.135249      0.123759
  C      -2.295789     -1.924974      0.019865
  C      -1.927309     -1.206612      1.168336
  C      -2.221002     -1.749804      2.420119
  C      -1.782885     -1.093625      3.678424
  O      -1.709725     -1.620467      4.760959
  C      -1.420787      0.370767      3.601036
  O      -0.338808      0.882367      3.685088
  Br     -3.073330      1.363970      3.545582
  N      -2.827552     -2.942617      2.529296
  C      -6.083652     -6.037972      4.179918
  C      -7.211454     -6.858236      4.377209
  C      -8.465127     -6.285874      4.218572
  C      -8.590742     -4.936028      3.868098
  C      -7.430542     -4.202375      3.605935
  C      -7.602653     -2.779875      3.179985
  O      -8.530660     -2.078995      3.585897
  C      -6.675826     -2.285502      2.015996
  O      -6.157027     -2.971367      1.207820
  Br     -6.567355     -0.322795      1.916736
  N      -6.211934     -4.758606      3.710429
  C      -1.946479     -5.131226      5.635174
  C      -0.894721     -5.685040      6.407411
  C      -1.089376     -5.873267      7.765782
  C      -2.322923     -5.542822      8.345063
  C      -3.304161     -4.977241      7.525394
  C      -4.625597     -4.665757      8.140742
  O      -5.072083     -5.245358      9.125275
  C      -5.395183     -3.435687      7.586159
  O      -4.919257     -2.314853      7.539120
  Br     -7.268444     -3.804232      7.192508
  N      -3.125084     -4.757127      6.208735
  H      -3.290583     -3.685005     -0.757775
  H      -2.065845     -1.516516     -0.967283
  H      -1.402622     -0.254714      1.087400
  H      -7.098458     -7.902123      4.665675
  H      -9.359154     -6.888478      4.380794
  H      -9.562207     -4.457421      3.760751
  H       0.053714     -5.948652      5.938477
  H      -0.287522     -6.290416      8.378466
  H      -2.536667     -5.712224      9.399223
  N      -4.586772     -2.847159      4.492351
  N      -5.230668     -1.745797      4.804967
  H      -5.256982     -1.460213      5.805964
  H      -5.274315     -1.001186      4.087660
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.764262328779
  N      -3.937537     -4.684862      1.872248
  C      -4.271567     -5.842121      1.080011
  C      -3.129480     -6.878440      1.215896
  N      -2.817351     -7.159859      2.603491
  C      -3.646720     -8.123618      3.299935
  C      -4.183698     -7.553996      4.632696
  N      -4.774783     -6.261902      4.400442
  Mo     -3.956937     -4.420339      3.884161
  N      -2.033623     -4.988315      4.299730
  C      -1.073791     -5.567549      3.378686
  C      -1.437219     -7.025922      3.038209
  H      -0.053945     -5.526027      3.793289
  H      -1.062945     -4.957978      2.463378
  H      -1.301915     -7.645627      3.937750
  H      -0.725898     -7.402746      2.278137
  H      -4.904417     -8.258254      5.077833
  H      -3.358111     -7.443189      5.351286
  H      -4.501256     -8.377684      2.654776
  H      -3.104572     -9.067312      3.505787
  H      -4.430782     -5.580429      0.021476
  H      -5.214897     -6.266381      1.455182
  H      -2.228700     -6.469851      0.732691
  H      -3.410445     -7.791672      0.658273
  C      -3.235174     -3.613074      1.425165
  C      -2.951310     -3.137740      0.128194
  C      -2.286776     -1.925194      0.014315
  C      -1.926310     -1.196777      1.159946
  C      -2.214820     -1.741446      2.408993
  C      -1.796984     -1.070450      3.668724
  O      -1.700847     -1.618584      4.748764
  C      -1.462069      0.445998      3.592296
  O      -0.401685      0.981032      3.656734
  Br     -3.224169      1.471479      3.560161
  N      -2.819182     -2.934283      2.523317
  C      -6.085604     -6.036173      4.184298
  C      -7.218403     -6.852721      4.382563
  C      -8.468384     -6.277013      4.220545
  C      -8.587046     -4.926377      3.865496
  C      -7.426321     -4.196730      3.600481
  C      -7.595117     -2.780658      3.157380
  O      -8.501393     -2.086362      3.522289
  C      -6.668970     -2.296055      1.994002
  O      -6.159553     -2.985038      1.200689
  Br     -6.528347     -0.325804      1.897230
  N      -6.207386     -4.756877      3.709003
  C      -1.946309     -5.143507      5.641029
  C      -0.899058     -5.704405      6.410890
  C      -1.094159     -5.894798      7.769435
  C      -2.321820     -5.556950      8.349720
  C      -3.299387     -4.981992      7.534377
  C      -4.614511     -4.654182      8.151954
  O      -5.064324     -5.219619      9.127044
  C      -5.384398     -3.435581      7.599604
  O      -4.915193     -2.316427      7.563396
  Br     -7.248575     -3.827274      7.166130
  N      -3.121001     -4.763506      6.218238
  H      -3.280945     -3.690976     -0.749873
  H      -2.060221     -1.523109     -0.972021
  H      -1.410339     -0.239982      1.077307
  H      -7.109158     -7.895558      4.677234
  H      -9.365708     -6.875281      4.383828
  H      -9.556288     -4.444790      3.752225
  H       0.047459     -5.972891      5.940182
  H      -0.295111     -6.319501      8.380407
  H      -2.535286     -5.726587      9.404102
  N      -4.563250     -2.857511      4.505211
  N      -5.172172     -1.783384      4.820704
  H      -5.157692     -1.511644      5.819337
  H      -5.225145     -1.032728      4.109530
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.761300771606
  N      -3.942145     -4.685010      1.867070
  C      -4.274930     -5.846337      1.077305
  C      -3.131838     -6.881655      1.216762
  N      -2.820188     -7.154167      2.606662
  C      -3.646906     -8.115738      3.306623
  C      -4.178515     -7.543673      4.640054
  N      -4.773392     -6.252854      4.405593
  Mo     -3.967570     -4.417773      3.881356
  N      -2.033975     -4.985177      4.297812
  C      -1.074220     -5.563519      3.375447
  C      -1.437523     -7.021328      3.038417
  H      -0.050306     -5.517687      3.784357
  H      -1.068124     -4.957483      2.458109
  H      -1.300853     -7.640628      3.937112
  H      -0.729123     -7.400647      2.276654
  H      -4.897695     -8.247820      5.088656
  H      -3.350151     -7.431785      5.356954
  H      -4.504131     -8.371913      2.665688
  H      -3.102929     -9.057528      3.513361
  H      -4.432010     -5.589546      0.018233
  H      -5.217868     -6.269338      1.452108
  H      -2.232514     -6.474184      0.730650
  H      -3.412413     -7.799342      0.663707
  C      -3.243059     -3.609987      1.423185
  C      -2.962559     -3.131347      0.126077
  C      -2.291637     -1.921879      0.015828
  C      -1.925066     -1.201415      1.164264
  C      -2.225848     -1.741746      2.414010
  C      -1.803230     -1.086347      3.677358
  O      -1.763644     -1.619096      4.781671
  C      -1.418858      0.405900      3.598499
  O      -0.341917      0.856800      3.691962
  Br     -3.084837      1.505279      3.487894
  N      -2.831436     -2.931379      2.520434
  C      -6.086710     -6.033994      4.182468
  C      -7.217421     -6.855346      4.380141
  C      -8.469620     -6.285120      4.211506
  C      -8.592552     -4.936399      3.843672
  C      -7.434005     -4.203881      3.575882
  C      -7.601752     -2.791140      3.121214
  O      -8.506016     -2.078770      3.507051
  C      -6.684066     -2.286872      2.011790
  O      -6.171664     -3.001231      1.160284
  Br     -6.563624     -0.292118      2.001498
  N      -6.212219     -4.758900      3.696477
  C      -1.943897     -5.131748      5.640568
  C      -0.891296     -5.679640      6.412132
  C      -1.086153     -5.864104      7.770404
  C      -2.313394     -5.535038      8.351104
  C      -3.293767     -4.973685      7.536733
  C      -4.609065     -4.657016      8.149034
  O      -5.065427     -5.197927      9.124374
  C      -5.361272     -3.464027      7.573499
  O      -4.899148     -2.398017      7.554153
  Br     -7.230465     -3.857809      7.142559
  N      -3.117346     -4.756526      6.221446
  H      -3.289085     -3.679616     -0.756153
  H      -2.061593     -1.519557     -0.970910
  H      -1.400813     -0.250471      1.081186
  H      -7.103944     -7.896478      4.678409
  H      -9.366036     -6.884658      4.374774
  H      -9.562465     -4.459534      3.723445
  H       0.055544     -5.941896      5.943692
  H      -0.286512     -6.278158      8.383463
  H      -2.522455     -5.702279      9.405126
  N      -4.581409     -2.854900      4.512461
  N      -5.198302     -1.779892      4.836810
  H      -5.170284     -1.521788      5.820381
  H      -5.309389     -1.016220      4.175395
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.767111424981
  N      -3.940432     -4.683594      1.867495
  C      -4.276174     -5.840662      1.075966
  C      -3.138400     -6.880293      1.215873
  N      -2.828773     -7.153756      2.605845
  C      -3.655885     -8.117285      3.304633
  C      -4.185795     -7.547808      4.640011
  N      -4.780964     -6.257133      4.410165
  Mo     -3.965343     -4.423669      3.880397
  N      -2.035983     -4.988168      4.295925
  C      -1.079604     -5.567724      3.372270
  C      -1.445992     -7.025429      3.037215
  H      -0.057271     -5.524477      3.782018
  H      -1.072879     -4.961407      2.454917
  H      -1.310056     -7.641984      3.938196
  H      -0.738723     -7.407937      2.276813
  H      -4.904764     -8.251214      5.089380
  H      -3.356389     -7.436127      5.354608
  H      -4.514322     -8.370185      2.664250
  H      -3.113322     -9.060689      3.507215
  H      -4.430984     -5.578890      0.017189
  H      -5.221671     -6.260989      1.448094
  H      -2.236995     -6.477065      0.730919
  H      -3.422459     -7.795737      0.663209
  C      -3.239839     -3.608776      1.425872
  C      -2.954970     -3.128066      0.128843
  C      -2.288650     -1.915815      0.024378
  C      -1.928203     -1.195273      1.175356
  C      -2.225834     -1.741941      2.423411
  C      -1.803895     -1.083832      3.688203
  O      -1.739539     -1.622737      4.774222
  C      -1.442611      0.411607      3.620036
  O      -0.370784      0.907184      3.717641
  Br     -3.139565      1.467697      3.528696
  N      -2.831548     -2.932844      2.528166
  C      -6.091118     -6.036452      4.182168
  C      -7.223190     -6.852864      4.381772
  C      -8.473980     -6.279791      4.208499
  C      -8.593450     -4.932833      3.839515
  C      -7.431677     -4.204653      3.572700
  C      -7.595969     -2.791018      3.117850
  O      -8.511451     -2.081664      3.491012
  C      -6.662341     -2.305639      1.982504
  O      -6.158883     -3.010922      1.156355
  Br     -6.504327     -0.332719      1.905152
  N      -6.213098     -4.762775      3.692556
  C      -1.940241     -5.135080      5.639393
  C      -0.884606     -5.688393      6.403616
  C      -1.068667     -5.872878      7.764229
  C      -2.292395     -5.537143      8.353584
  C      -3.278156     -4.972073      7.543253
  C      -4.590155     -4.647341      8.168086
  O      -5.027559     -5.190668      9.165187
  C      -5.368042     -3.451952      7.591027
  O      -4.915506     -2.340946      7.551937
  Br     -7.230478     -3.861824      7.168931
  N      -3.112152     -4.759201      6.224870
  H      -3.279928     -3.677707     -0.753504
  H      -2.056839     -1.509076     -0.960630
  H      -1.408299     -0.240799      1.097238
  H      -7.114136     -7.892643      4.686711
  H      -9.371189     -6.877524      4.372983
  H      -9.562889     -4.453935      3.717912
  H       0.059129     -5.954157      5.927811
  H      -0.264319     -6.290880      8.371054
  H      -2.496073     -5.701602      9.410104
  N      -4.582513     -2.862573      4.509045
  N      -5.204940     -1.781327      4.830596
  H      -5.189468     -1.509166      5.823508
  H      -5.301508     -1.029867      4.131488
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.767404722848
  N      -3.947367     -4.676870      1.870810
  C      -4.286324     -5.828751      1.074306
  C      -3.154554     -6.873997      1.220171
  N      -2.847826     -7.142447      2.612844
  C      -3.673423     -8.110224      3.307916
  C      -4.197883     -7.548456      4.649027
  N      -4.790812     -6.255237      4.424800
  Mo     -3.972961     -4.428814      3.885319
  N      -2.047002     -4.985820      4.302997
  C      -1.092748     -5.564095      3.375080
  C      -1.463073     -7.020064      3.040997
  H      -0.068026     -5.521600      3.778393
  H      -1.091055     -4.956929      2.458233
  H      -1.327455     -7.638222      3.940818
  H      -0.760199     -7.404097      2.278002
  H      -4.915205     -8.256123      5.094746
  H      -3.367611     -7.441486      5.363380
  H      -4.533470     -8.357959      2.668007
  H      -3.131209     -9.055467      3.503772
  H      -4.433778     -5.566396      0.014547
  H      -5.236334     -6.243492      1.441122
  H      -2.250620     -6.478677      0.733625
  H      -3.442858     -7.791187      0.672643
  C      -3.248196     -3.598095      1.433547
  C      -2.955220     -3.114986      0.139229
  C      -2.285731     -1.904775      0.039012
  C      -1.929006     -1.186445      1.190820
  C      -2.236200     -1.731060      2.436555
  C      -1.815353     -1.081115      3.702182
  O      -1.766735     -1.623953      4.791059
  C      -1.422494      0.401356      3.631305
  O      -0.340154      0.873078      3.745606
  Br     -3.100092      1.462950      3.507898
  N      -2.846061     -2.921887      2.537628
  C      -6.099841     -6.038748      4.181493
  C      -7.233229     -6.854403      4.379378
  C      -8.482534     -6.284267      4.192352
  C      -8.599513     -4.939514      3.810317
  C      -7.436057     -4.214917      3.543726
  C      -7.592783     -2.808499      3.069452
  O      -8.506757     -2.093295      3.415312
  C      -6.650421     -2.339156      1.928983
  O      -6.159246     -3.039882      1.117520
  Br     -6.466662     -0.357531      1.898504
  N      -6.217891     -4.771029      3.676414
  C      -1.937172     -5.129244      5.645399
  C      -0.869644     -5.682665      6.395898
  C      -1.036903     -5.866929      7.758400
  C      -2.253471     -5.526866      8.363747
  C      -3.250504     -4.964709      7.564671
  C      -4.553165     -4.627942      8.200238
  O      -4.981132     -5.137555      9.213497
  C      -5.338113     -3.461350      7.597335
  O      -4.905469     -2.343267      7.578252
  Br     -7.191137     -3.929881      7.124117
  N      -3.103870     -4.758455      6.242277
  H      -3.274261     -3.661595     -0.747361
  H      -2.048872     -1.498268     -0.944478
  H      -1.406260     -0.233230      1.113980
  H      -7.125421     -7.890450      4.697120
  H      -9.381055     -6.880027      4.356552
  H      -9.567772     -4.461661      3.676755
  H       0.070089     -5.944323      5.909749
  H      -0.224141     -6.284865      8.355383
  H      -2.443125     -5.688110      9.423689
  N      -4.602054     -2.872740      4.520452
  N      -5.226708     -1.798307      4.841022
  H      -5.193505     -1.513260      5.831283
  H      -5.353400     -1.056823      4.138113
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.754959309079
  N      -3.941294     -4.673250      1.865574
  C      -4.290318     -5.822519      1.069735
  C      -3.168756     -6.878533      1.221145
  N      -2.866219     -7.139771      2.616696
  C      -3.691541     -8.108059      3.312111
  C      -4.208453     -7.547081      4.656243
  N      -4.802222     -6.253843      4.437974
  Mo     -3.972429     -4.433581      3.879964
  N      -2.048547     -4.987308      4.300898
  C      -1.100193     -5.570817      3.369427
  C      -1.479338     -7.026437      3.041808
  H      -0.074191     -5.531776      3.769587
  H      -1.099284     -4.966306      2.450786
  H      -1.346160     -7.640505      3.944881
  H      -0.780327     -7.419911      2.279248
  H      -4.924832     -8.253121      5.105761
  H      -3.374138     -7.440372      5.365242
  H      -4.555825     -8.350926      2.675859
  H      -3.151041     -9.055409      3.501758
  H      -4.432475     -5.558018      0.009957
  H      -5.245720     -6.228397      1.434402
  H      -2.260449     -6.494217      0.732741
  H      -3.465073     -7.796810      0.680152
  C      -3.240232     -3.595330      1.430955
  C      -2.936488     -3.114191      0.139642
  C      -2.268089     -1.902037      0.044916
  C      -1.921315     -1.182293      1.199884
  C      -2.235128     -1.730222      2.442380
  C      -1.817946     -1.081835      3.715823
  O      -1.767585     -1.629087      4.796364
  C      -1.447317      0.415908      3.663320
  O      -0.380996      0.910311      3.811144
  Br     -3.134296      1.469031      3.512422
  N      -2.848127     -2.917643      2.538474
  C      -6.108454     -6.036162      4.179880
  C      -7.246227     -6.844388      4.381424
  C      -8.492715     -6.270194      4.185262
  C      -8.603553     -4.928863      3.793697
  C      -7.435712     -4.212311      3.522875
  C      -7.585069     -2.807762      3.041523
  O      -8.497479     -2.088250      3.381636
  C      -6.633250     -2.352400      1.897219
  O      -6.160354     -3.059440      1.075557
  Br     -6.400514     -0.377524      1.865520
  N      -6.220398     -4.773779      3.658057
  C      -1.930224     -5.124820      5.645680
  C      -0.853961     -5.671046      6.386073
  C      -1.004935     -5.851672      7.751786
  C      -2.215088     -5.516396      8.367076
  C      -3.222299     -4.960450      7.575347
  C      -4.519843     -4.633463      8.225492
  O      -4.916092     -5.135301      9.260192
  C      -5.340031     -3.479249      7.618947
  O      -4.943222     -2.355825      7.574100
  Br     -7.176771     -3.981457      7.168250
  N      -3.092250     -4.757005      6.251547
  H      -3.249190     -3.663675     -0.746782
  H      -2.023326     -1.495641     -0.935813
  H      -1.400927     -0.227602      1.129616
  H      -7.145229     -7.876554      4.713828
  H      -9.393764     -6.860898      4.353527
  H      -9.570210     -4.447803      3.656769
  H       0.080463     -5.932801      5.889946
  H      -0.185006     -6.265270      8.341357
  H      -2.393943     -5.675503      9.428798
  N      -4.615709     -2.887795      4.518975
  N      -5.250061     -1.816955      4.834603
  H      -5.221010     -1.526505      5.821133
  H      -5.376330     -1.095987      4.105570
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.767430731206
  N      -3.944089     -4.671869      1.852669
  C      -4.299772     -5.817836      1.055501
  C      -3.185806     -6.880152      1.206481
  N      -2.885667     -7.138592      2.603225
  C      -3.711086     -8.108630      3.298561
  C      -4.212891     -7.549816      4.649261
  N      -4.810695     -6.255863      4.444118
  Mo     -3.975443     -4.442182      3.869711
  N      -2.043653     -4.997615      4.289346
  C      -1.103193     -5.582806      3.350958
  C      -1.493993     -7.036975      3.025078
  H      -0.074449     -5.547667      3.745347
  H      -1.105717     -4.979354      2.431827
  H      -1.362658     -7.650988      3.928564
  H      -0.800867     -7.439020      2.260893
  H      -4.926522     -8.253119      5.106430
  H      -3.369574     -7.444941      5.347802
  H      -4.584330     -8.341643      2.669257
  H      -3.173915     -9.060557      3.476874
  H      -4.438916     -5.547422     -0.002920
  H      -5.258627     -6.217960      1.417922
  H      -2.276143     -6.499953      0.718857
  H      -3.487543     -7.796726      0.667403
  C      -3.242547     -3.595136      1.424526
  C      -2.941360     -3.106305      0.133953
  C      -2.271641     -1.892191      0.049167
  C      -1.921708     -1.182305      1.211102
  C      -2.233044     -1.741306      2.450927
  C      -1.814927     -1.102655      3.736165
  O      -1.777346     -1.662215      4.809976
  C      -1.420546      0.393427      3.712156
  O      -0.347245      0.872329      3.853532
  Br     -3.081039      1.519057      3.616473
  N      -2.852119     -2.925011      2.537259
  C      -6.113467     -6.040010      4.181807
  C      -7.252798     -6.842492      4.394083
  C      -8.499002     -6.267246      4.191547
  C      -8.608343     -4.931558      3.786604
  C      -7.438767     -4.220306      3.508693
  C      -7.583458     -2.817690      3.021492
  O      -8.500284     -2.091509      3.350507
  C      -6.612894     -2.373963      1.898883
  O      -6.151036     -3.093173      1.054583
  Br     -6.320248     -0.429076      1.811121
  N      -6.222846     -4.784169      3.647355
  C      -1.916291     -5.121139      5.638512
  C      -0.832216     -5.615983      6.412551
  C      -0.986180     -5.790784      7.779822
  C      -2.200919     -5.491029      8.379462
  C      -3.206060     -4.958362      7.575618
  C      -4.503345     -4.635918      8.227100
  O      -4.876316     -5.116569      9.280867
  C      -5.349612     -3.490242      7.613224
  O      -4.982735     -2.358145      7.545989
  Br     -7.164875     -4.007824      7.190986
  N      -3.077716     -4.761981      6.252080
  H      -3.255817     -3.650902     -0.754476
  H      -2.027049     -1.477027     -0.929362
  H      -1.400461     -0.227619      1.149568
  H      -7.154456     -7.869464      4.743387
  H      -9.401519     -6.854152      4.368608
  H      -9.574974     -4.449287      3.647759
  H       0.111009     -5.834716      5.924627
  H      -0.159497     -6.170894      8.377865
  H      -2.381992     -5.642274      9.440710
  N      -4.619423     -2.905721      4.518287
  N      -5.258752     -1.838375      4.834970
  H      -5.250604     -1.546803      5.822246
  H      -5.417020     -1.134707      4.100462
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.769254547973
  N      -3.946939     -4.669805      1.857572
  C      -4.303383     -5.812003      1.056054
  C      -3.193843     -6.877809      1.213157
  N      -2.898258     -7.132287      2.612836
  C      -3.724905     -8.104086      3.304700
  C      -4.224576     -7.549171      4.657715
  N      -4.819336     -6.253113      4.454515
  Mo     -3.980462     -4.445911      3.872275
  N      -2.055599     -4.995831      4.296592
  C      -1.114412     -5.583004      3.359584
  C      -1.506801     -7.035402      3.035449
  H      -0.085946     -5.549409      3.753254
  H      -1.116427     -4.979532      2.440430
  H      -1.378327     -7.649009      3.939663
  H      -0.814769     -7.438882      2.272155
  H      -4.938023     -8.254874      5.112547
  H      -3.381136     -7.446741      5.356882
  H      -4.597749     -8.333285      2.674220
  H      -3.189352     -9.057418      3.480089
  H      -4.436557     -5.541587     -0.003265
  H      -5.265057     -6.208344      1.414065
  H      -2.281478     -6.503692      0.726163
  H      -3.497110     -7.796061      0.677649
  C      -3.244204     -3.589638      1.433895
  C      -2.934869     -3.099790      0.146168
  C      -2.264736     -1.886623      0.065394
  C      -1.921647     -1.177786      1.228874
  C      -2.241452     -1.735860      2.466298
  C      -1.835744     -1.100270      3.749862
  O      -1.785935     -1.666988      4.823260
  C      -1.441574      0.387321      3.721131
  O      -0.365241      0.861176      3.869679
  Br     -3.105693      1.490167      3.584622
  N      -2.860920     -2.920401      2.549083
  C      -6.121422     -6.039197      4.179626
  C      -7.262762     -6.839300      4.389255
  C      -8.506365     -6.264879      4.172563
  C      -8.610303     -4.931127      3.755253
  C      -7.438845     -4.223139      3.479781
  C      -7.575027     -2.827417      2.971118
  O      -8.489287     -2.091667      3.290849
  C      -6.603616     -2.389481      1.856550
  O      -6.153063     -3.111549      1.012927
  Br     -6.292660     -0.432571      1.812011
  N      -6.225472     -4.787343      3.633268
  C      -1.918458     -5.117395      5.643903
  C      -0.820732     -5.628545      6.387830
  C      -0.953843     -5.802516      7.757833
  C      -2.159782     -5.480738      8.383583
  C      -3.180132     -4.942543      7.596914
  C      -4.466245     -4.603560      8.266113
  O      -4.834886     -5.070128      9.327650
  C      -5.324934     -3.495206      7.631494
  O      -4.971720     -2.351162      7.576034
  Br     -7.135301     -4.084072      7.160119
  N      -3.073831     -4.756192      6.268038
  H      -3.242660     -3.642815     -0.746201
  H      -2.014726     -1.471032     -0.911620
  H      -1.400577     -0.222319      1.169151
  H      -7.167710     -7.863336      4.747801
  H      -9.410780     -6.849304      4.346583
  H      -9.574193     -4.450114      3.602352
  H       0.114931     -5.858424      5.878867
  H      -0.118141     -6.193573      8.339938
  H      -2.323369     -5.627679      9.449889
  N      -4.631688     -2.907564      4.522054
  N      -5.267762     -1.840411      4.837544
  H      -5.240726     -1.543865      5.822467
  H      -5.470483     -1.128991      4.121835
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.769554515342
  N      -3.953410     -4.657267      1.852927
  C      -4.305954     -5.798071      1.050078
  C      -3.198254     -6.863179      1.217619
  N      -2.908171     -7.112648      2.620718
  C      -3.733581     -8.090729      3.305084
  C      -4.233971     -7.548301      4.661806
  N      -4.830563     -6.252363      4.461265
  Mo     -3.997273     -4.446164      3.872989
  N      -2.076424     -4.983988      4.312099
  C      -1.132185     -5.565848      3.375071
  C      -1.519203     -7.015034      3.047212
  H      -0.103685     -5.530088      3.765864
  H      -1.137602     -4.958536      2.458358
  H      -1.393361     -7.632479      3.948886
  H      -0.827143     -7.414192      2.284116
  H      -4.942085     -8.263872      5.109731
  H      -3.392680     -7.448211      5.363258
  H      -4.604170     -8.314533      2.671727
  H      -3.197809     -9.043850      3.474998
  H      -4.432079     -5.532574     -0.011181
  H      -5.268859     -6.190143      1.405439
  H      -2.284642     -6.493063      0.731902
  H      -3.499540     -7.784383      0.686961
  C      -3.251058     -3.574483      1.433644
  C      -2.922632     -3.086542      0.149962
  C      -2.245703     -1.879291      0.072376
  C      -1.909423     -1.168600      1.233749
  C      -2.250077     -1.716538      2.469830
  C      -1.851557     -1.090286      3.754525
  O      -1.850024     -1.651146      4.836216
  C      -1.410495      0.375255      3.711467
  O      -0.311621      0.799337      3.839047
  Br     -3.051146      1.495974      3.569143
  N      -2.876805     -2.900650      2.547694
  C      -6.131936     -6.044152      4.180379
  C      -7.273449     -6.846102      4.394736
  C      -8.516738     -6.275230      4.177524
  C      -8.622342     -4.941508      3.749505
  C      -7.451896     -4.237255      3.463545
  C      -7.586610     -2.852019      2.930039
  O      -8.498690     -2.106692      3.217989
  C      -6.607691     -2.438462      1.790258
  O      -6.162202     -3.156939      0.966204
  Br     -6.281942     -0.475389      1.802744
  N      -6.236864     -4.799396      3.622577
  C      -1.931219     -5.105690      5.655557
  C      -0.820890     -5.626730      6.372873
  C      -0.937794     -5.810495      7.740436
  C      -2.137733     -5.484662      8.385519
  C      -3.169856     -4.942542      7.615197
  C      -4.445729     -4.601144      8.292867
  O      -4.813323     -5.046504      9.355031
  C      -5.299004     -3.506439      7.651280
  O      -4.959515     -2.358737      7.607933
  Br     -7.085501     -4.121112      7.153622
  N      -3.079821     -4.755059      6.287739
  H      -3.217292     -3.629436     -0.747508
  H      -1.983350     -1.472157     -0.903935
  H      -1.379282     -0.219399      1.172599
  H      -7.176095     -7.866256      4.762851
  H      -9.420678     -6.857756      4.357935
  H      -9.586146     -4.461131      3.592670
  H       0.109721     -5.853408      5.849467
  H      -0.094582     -6.210042      8.307164
  H      -2.288346     -5.638127      9.451877
  N      -4.654832     -2.914315      4.539170
  N      -5.283216     -1.842058      4.873358
  H      -5.230606     -1.545265      5.854393
  H      -5.460394     -1.147014      4.127762
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.770569926957
  N      -3.949906     -4.654182      1.844854
  C      -4.308816     -5.792325      1.041458
  C      -3.212837     -6.868890      1.216866
  N      -2.930920     -7.111390      2.623878
  C      -3.757715     -8.089330      3.309593
  C      -4.246982     -7.545766      4.669397
  N      -4.843592     -6.249817      4.473729
  Mo     -3.998311     -4.452483      3.863842
  N      -2.080547     -4.988667      4.308537
  C      -1.141693     -5.576268      3.368152
  C      -1.539250     -7.025398      3.047481
  H      -0.112202     -5.545565      3.757351
  H      -1.146602     -4.971690      2.449466
  H      -1.415048     -7.636894      3.953381
  H      -0.851858     -7.435350      2.284460
  H      -4.955676     -8.256781      5.123752
  H      -3.400096     -7.444999      5.363733
  H      -4.634566     -8.306270      2.682086
  H      -3.225226     -9.045886      3.471021
  H      -4.426748     -5.525548     -0.020421
  H      -5.278348     -6.175935      1.392260
  H      -2.292286     -6.509841      0.733235
  H      -3.520895     -7.790473      0.690851
  C      -3.245053     -3.572242      1.430831
  C      -2.909964     -3.081392      0.150781
  C      -2.233791     -1.872292      0.079299
  C      -1.906741     -1.164514      1.246822
  C      -2.250299     -1.721653      2.478674
  C      -1.861738     -1.089763      3.764073
  O      -1.858956     -1.647105      4.844689
  C      -1.437732      0.393328      3.732423
  O      -0.345572      0.831701      3.886769
  Br     -3.067017      1.512199      3.585262
  N      -2.879549     -2.901865      2.551619
  C      -6.141710     -6.042244      4.177142
  C      -7.286786     -6.834848      4.397515
  C      -8.527621     -6.260547      4.166227
  C      -8.624700     -4.934337      3.719868
  C      -7.449775     -4.238505      3.430910
  C      -7.572482     -2.858375      2.881881
  O      -8.484432     -2.109230      3.151945
  C      -6.574262     -2.461232      1.755644
  O      -6.148687     -3.187003      0.927505
  Br     -6.176608     -0.508978      1.774272
  N      -6.238799     -4.804278      3.600376
  C      -1.924386     -5.103066      5.654999
  C      -0.806502     -5.617429      6.360506
  C      -0.903723     -5.792597      7.732311
  C      -2.094884     -5.467606      8.390216
  C      -3.137734     -4.932589      7.628580
  C      -4.406103     -4.594046      8.324698
  O      -4.740686     -5.025403      9.409502
  C      -5.293533     -3.519074      7.684248
  O      -4.989292     -2.364436      7.626630
  Br     -7.069845     -4.197478      7.193826
  N      -3.067583     -4.751785      6.298601
  H      -3.202657     -3.623929     -0.747088
  H      -1.966749     -1.459465     -0.893669
  H      -1.380231     -0.212070      1.193529
  H      -7.197016     -7.850048      4.781703
  H      -9.434476     -6.837102      4.351386
  H      -9.586355     -4.452401      3.553182
  H       0.117511     -5.844289      5.826016
  H      -0.052149     -6.186110      8.289990
  H      -2.231304     -5.614840      9.459957
  N      -4.660901     -2.926050      4.536619
  N      -5.287733     -1.864921      4.869284
  H      -5.253383     -1.570726      5.859700
  H      -5.556920     -1.164718      4.167723
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.770997818059
  N      -3.953257     -4.655042      1.834143
  C      -4.315231     -5.793005      1.030610
  C      -3.223965     -6.872051      1.210045
  N      -2.945228     -7.106088      2.619687
  C      -3.771687     -8.085771      3.304550
  C      -4.251669     -7.542693      4.667378
  N      -4.851832     -6.247195      4.478452
  Mo     -4.000403     -4.457210      3.852597
  N      -2.082060     -4.992696      4.306074
  C      -1.147140     -5.581880      3.362500
  C      -1.550753     -7.029076      3.042487
  H      -0.115973     -5.553077      3.748212
  H      -1.153149     -4.978456      2.443182
  H      -1.430019     -7.640973      3.948503
  H      -0.867182     -7.445208      2.278817
  H      -4.956872     -8.252747      5.127735
  H      -3.399172     -7.441293      5.354560
  H      -4.653503     -8.294852      2.680954
  H      -3.241723     -9.044878      3.458343
  H      -4.430849     -5.523898     -0.030696
  H      -5.286898     -6.172106      1.380543
  H      -2.302252     -6.516213      0.727005
  H      -3.532246     -7.795927      0.688956
  C      -3.245258     -3.572938      1.427600
  C      -2.911487     -3.076725      0.147096
  C      -2.237580     -1.864118      0.086263
  C      -1.910737     -1.163980      1.261587
  C      -2.251957     -1.730481      2.490771
  C      -1.871183     -1.113056      3.790462
  O      -1.862973     -1.694035      4.858710
  C      -1.445007      0.359829      3.790039
  O      -0.360097      0.820588      3.925941
  Br     -3.088630      1.505667      3.713070
  N      -2.883172     -2.910358      2.552385
  C      -6.148780     -6.040988      4.177222
  C      -7.296753     -6.827853      4.406774
  C      -8.535943     -6.252792      4.165156
  C      -8.629094     -4.934029      3.699831
  C      -7.452472     -4.243506      3.404886
  C      -7.567170     -2.872210      2.835688
  O      -8.479853     -2.110307      3.101899
  C      -6.559998     -2.474025      1.752716
  O      -6.150134     -3.208124      0.896640
  Br     -6.105364     -0.546508      1.759927
  N      -6.243142     -4.810957      3.586131
  C      -1.919914     -5.100118      5.655002
  C      -0.795602     -5.603319      6.357640
  C      -0.879238     -5.768896      7.732942
  C      -2.062630     -5.444840      8.399742
  C      -3.111558     -4.914476      7.643970
  C      -4.371743     -4.557797      8.358790
  O      -4.695628     -4.984137      9.453221
  C      -5.282059     -3.504209      7.706844
  O      -4.986274     -2.346845      7.632242
  Br     -7.046846     -4.236131      7.185868
  N      -3.055467     -4.745554      6.310490
  H      -3.202435     -3.615445     -0.753918
  H      -1.970615     -1.442980     -0.885118
  H      -1.385332     -0.210288      1.217780
  H      -7.209584     -7.837812      4.805469
  H      -9.445356     -6.824653      4.355732
  H      -9.588963     -4.453128      3.523592
  H       0.123112     -5.831595      5.816949
  H      -0.021146     -6.155089      8.284514
  H      -2.189354     -5.581505      9.473278
  N      -4.666049     -2.935832      4.526438
  N      -5.302502     -1.871778      4.845839
  H      -5.289921     -1.576252      5.830681
  H      -5.564077     -1.199182      4.112514
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.772231658580
  N      -3.951453     -4.643726      1.827851
  C      -4.317290     -5.777902      1.021110
  C      -3.236036     -6.864225      1.211409
  N      -2.967588     -7.092871      2.625270
  C      -3.796969     -8.075173      3.304232
  C      -4.267473     -7.539924      4.673550
  N      -4.865966     -6.241744      4.491776
  Mo     -4.008110     -4.461877      3.849089
  N      -2.096461     -4.989774      4.315096
  C      -1.163512     -5.581334      3.369363
  C      -1.572490     -7.026181      3.050581
  H      -0.131307     -5.555472      3.751855
  H      -1.170611     -4.976886      2.450707
  H      -1.456741     -7.638302      3.957307
  H      -0.891126     -7.446771      2.288198
  H      -4.970605     -8.252761      5.133322
  H      -3.411253     -7.442909      5.357412
  H      -4.682658     -8.272788      2.681601
  H      -3.271702     -9.039254      3.447185
  H      -4.423678     -5.509635     -0.041595
  H      -5.294145     -6.148789      1.365096
  H      -2.308459     -6.518935      0.732368
  H      -3.547789     -7.789285      0.694917
  C      -3.240654     -3.560763      1.427672
  C      -2.889191     -3.063880      0.154052
  C      -2.212806     -1.853587      0.098426
  C      -1.896245     -1.153708      1.273369
  C      -2.252085     -1.719098      2.498006
  C      -1.884257     -1.096706      3.794733
  O      -1.883694     -1.671591      4.867637
  C      -1.449063      0.375224      3.782922
  O      -0.356108      0.812409      3.926785
  Br     -3.081753      1.518889      3.652485
  N      -2.887896     -2.897468      2.555578
  C      -6.161328     -6.038476      4.178739
  C      -7.311370     -6.820445      4.415116
  C      -8.549011     -6.245433      4.166591
  C      -8.637651     -4.930937      3.685253
  C      -7.459072     -4.248821      3.380650
  C      -7.566995     -2.888678      2.786161
  O      -8.477111     -2.117811      3.028412
  C      -6.546825     -2.516233      1.690780
  O      -6.154894     -3.256228      0.836207
  Br     -6.038917     -0.596444      1.725754
  N      -6.250664     -4.816960      3.569784
  C      -1.921148     -5.094132      5.663785
  C      -0.785183     -5.595005      6.348069
  C      -0.847368     -5.756963      7.724795
  C      -2.022073     -5.432624      8.408384
  C      -3.084365     -4.911123      7.664719
  C      -4.336146     -4.569319      8.385733
  O      -4.632315     -4.962975      9.497143
  C      -5.279027     -3.561660      7.718436
  O      -5.033868     -2.389648      7.635489
  Br     -7.011352     -4.326560      7.223589
  N      -3.048842     -4.744087      6.331680
  H      -3.169212     -3.602099     -0.750682
  H      -1.935779     -1.435191     -0.869694
  H      -1.369379     -0.200551      1.232206
  H      -7.226700     -7.825847      4.825772
  H      -9.459881     -6.812303      4.363486
  H      -9.595786     -4.449118      3.501548
  H       0.126071     -5.824110      5.795470
  H       0.019531     -6.141414      8.263821
  H      -2.133515     -5.569652      9.482964
  N      -4.681492     -2.947395      4.538031
  N      -5.308927     -1.887334      4.876566
  H      -5.280043     -1.598432      5.860752
  H      -5.611219     -1.214306      4.161066
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.773014142000
  N      -3.953693     -4.635104      1.812835
  C      -4.315589     -5.768840      1.005110
  C      -3.239414     -6.856261      1.209409
  N      -2.983826     -7.077324      2.628573
  C      -3.815294     -8.064538      3.300368
  C      -4.280855     -7.538215      4.673638
  N      -4.880241     -6.239647      4.496267
  Mo     -4.017922     -4.466631      3.838039
  N      -2.111443     -4.988547      4.326312
  C      -1.178412     -5.577109      3.378789
  C      -1.589198     -7.018818      3.058176
  H      -0.146390     -5.553111      3.759540
  H      -1.185837     -4.969638      2.462038
  H      -1.478391     -7.632890      3.964001
  H      -0.909616     -7.440940      2.296281
  H      -4.980709     -8.255353      5.131678
  H      -3.423558     -7.443092      5.355688
  H      -4.702089     -8.252207      2.677953
  H      -3.293176     -9.030706      3.433682
  H      -4.412157     -5.504618     -0.059523
  H      -5.296004     -6.134816      1.343192
  H      -2.307151     -6.515958      0.736761
  H      -3.548145     -7.783770      0.696481
  C      -3.240633     -3.551561      1.420562
  C      -2.878572     -3.050368      0.150291
  C      -2.197847     -1.843877      0.101065
  C      -1.888203     -1.147606      1.279768
  C      -2.255427     -1.712687      2.501270
  C      -1.896410     -1.089561      3.797831
  O      -1.938101     -1.647362      4.876453
  C      -1.456914      0.388492      3.777735
  O      -0.359900      0.814416      3.924978
  Br     -3.083050      1.522704      3.660012
  N      -2.894156     -2.890548      2.552583
  C      -6.174972     -6.040818      4.173819
  C      -7.326860     -6.818842      4.419911
  C      -8.563906     -6.245456      4.165143
  C      -8.650396     -4.935409      3.667745
  C      -7.470312     -4.260567      3.354304
  C      -7.570277     -2.907831      2.744172
  O      -8.477603     -2.131550      2.948949
  C      -6.526632     -2.565893      1.640601
  O      -6.154493     -3.305876      0.797007
  Br     -5.944916     -0.663714      1.747934
  N      -6.262493     -4.829345      3.549329
  C      -1.926948     -5.092907      5.674253
  C      -0.782291     -5.596223      6.340737
  C      -0.824446     -5.760669      7.716866
  C      -1.989280     -5.433412      8.417611
  C      -3.061826     -4.910421      7.688078
  C      -4.304857     -4.562671      8.422171
  O      -4.589636     -4.939518      9.541965
  C      -5.246108     -3.545890      7.757995
  O      -5.004311     -2.380866      7.676619
  Br     -6.971306     -4.330342      7.247895
  N      -3.045071     -4.744749      6.355329
  H      -3.152120     -3.585986     -0.758020
  H      -1.912652     -1.425526     -0.864665
  H      -1.357055     -0.197132      1.243383
  H      -7.242853     -7.818743      4.843587
  H      -9.475552     -6.807555      4.370977
  H      -9.607741     -4.452136      3.479473
  H       0.121445     -5.831146      5.779050
  H       0.049752     -6.148361      8.242590
  H      -2.086450     -5.570211      9.493295
  N      -4.693843     -2.963034      4.543497
  N      -5.318246     -1.903420      4.892553
  H      -5.296253     -1.621932      5.885112
  H      -5.640201     -1.240863      4.168837
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.774059251107
  N      -3.952026     -4.622867      1.797438
  C      -4.314599     -5.756955      0.989901
  C      -3.247482     -6.850008      1.208682
  N      -3.004865     -7.060892      2.632732
  C      -3.839588     -8.049448      3.300337
  C      -4.296880     -7.527373      4.677350
  N      -4.896723     -6.228301      4.504180
  Mo     -4.026289     -4.467469      3.827047
  N      -2.127132     -4.982944      4.338441
  C      -1.195980     -5.572556      3.387585
  C      -1.609884     -7.012425      3.067089
  H      -0.163118     -5.548777      3.766245
  H      -1.204281     -4.964782      2.471108
  H      -1.505391     -7.626458      3.973546
  H      -0.931770     -7.440330      2.306810
  H      -4.995327     -8.244587      5.137103
  H      -3.436801     -7.434394      5.355725
  H      -4.730415     -8.225632      2.680329
  H      -3.322646     -9.019257      3.423345
  H      -4.400652     -5.494421     -0.075955
  H      -5.300834     -6.115419      1.320711
  H      -2.308807     -6.518088      0.741492
  H      -3.556248     -7.780936      0.701613
  C      -3.234486     -3.541532      1.412666
  C      -2.860526     -3.038425      0.147355
  C      -2.176603     -1.833116      0.105686
  C      -1.873989     -1.139173      1.286775
  C      -2.250219     -1.708335      2.504073
  C      -1.904918     -1.089497      3.807182
  O      -1.949346     -1.652586      4.885391
  C      -1.452748      0.380385      3.794865
  O      -0.349395      0.796403      3.922999
  Br     -3.067598      1.536380      3.694616
  N      -2.893315     -2.883617      2.547302
  C      -6.189773     -6.032128      4.175889
  C      -7.342607     -6.805248      4.434355
  C      -8.579331     -6.234454      4.172580
  C      -8.664060     -4.933791      3.652524
  C      -7.483548     -4.266495      3.325257
  C      -7.579021     -2.930807      2.682409
  O      -8.486446     -2.146660      2.864065
  C      -6.520362     -2.604415      1.587847
  O      -6.163855     -3.346172      0.733571
  Br     -5.886515     -0.731145      1.684919
  N      -6.275667     -4.832453      3.530632
  C      -1.931338     -5.084651      5.687226
  C      -0.775879     -5.587337      6.331247
  C      -0.791575     -5.745682      7.708914
  C      -1.942558     -5.415988      8.429643
  C      -3.029427     -4.899970      7.715635
  C      -4.262177     -4.560034      8.462600
  O      -4.521698     -4.913389      9.594125
  C      -5.238506     -3.594237      7.784325
  O      -5.043418     -2.419250      7.688898
  Br     -6.928258     -4.452748      7.282555
  N      -3.037574     -4.737981      6.383398
  H      -3.126903     -3.571233     -0.764318
  H      -1.884104     -1.414321     -0.857328
  H      -1.341288     -0.189786      1.255591
  H      -7.258196     -7.798532      4.873029
  H      -9.491981     -6.790880      4.388770
  H      -9.620980     -4.452791      3.455653
  H       0.117081     -5.830590      5.756484
  H       0.091253     -6.132689      8.219877
  H      -2.020244     -5.550502      9.506817
  N      -4.707663     -2.972803      4.546362
  N      -5.329255     -1.917001      4.906533
  H      -5.322190     -1.647521      5.900431
  H      -5.670083     -1.263988      4.193659
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.775096609857
  N      -3.948699     -4.613362      1.775786
  C      -4.308288     -5.749750      0.968132
  C      -3.247002     -6.844417      1.202570
  N      -3.019854     -7.046084      2.631433
  C      -3.858619     -8.036865      3.293374
  C      -4.308947     -7.518715      4.673589
  N      -4.907898     -6.218134      4.503621
  Mo     -4.028608     -4.469200      3.809483
  N      -2.139733     -4.983091      4.352314
  C      -1.209106     -5.570596      3.397234
  C      -1.624877     -7.007838      3.072931
  H      -0.175711     -5.546745      3.774468
  H      -1.217513     -4.960221      2.482740
  H      -1.527342     -7.624421      3.978142
  H      -0.947060     -7.438180      2.313964
  H      -5.007618     -8.234890      5.134131
  H      -3.446719     -7.429317      5.349968
  H      -4.752440     -8.201526      2.674381
  H      -3.346232     -9.010257      3.405442
  H      -4.383839     -5.489774     -0.099068
  H      -5.299598     -6.104426      1.289635
  H      -2.301962     -6.517212      0.744125
  H      -3.550906     -7.779173      0.699034
  C      -3.225136     -3.534888      1.398387
  C      -2.844400     -3.028636      0.136382
  C      -2.157760     -1.823956      0.101209
  C      -1.859441     -1.133668      1.286003
  C      -2.239843     -1.707910      2.499366
  C      -1.905859     -1.089214      3.806793
  O      -1.942595     -1.659553      4.881884
  C      -1.470081      0.381716      3.799188
  O      -0.375728      0.825911      3.910438
  Br     -3.113078      1.516364      3.727584
  N      -2.884638     -2.881663      2.536397
  C      -6.201860     -6.023589      4.176224
  C      -7.354921     -6.791136      4.451063
  C      -8.591932     -6.223106      4.186498
  C      -8.676083     -4.933150      3.643105
  C      -7.496264     -4.274477      3.297988
  C      -7.588424     -2.957311      2.622749
  O      -8.495231     -2.163270      2.798163
  C      -6.524915     -2.628535      1.560748
  O      -6.195684     -3.368937      0.680067
  Br     -5.836087     -0.777274      1.713517
  N      -6.288422     -4.836573      3.511224
  C      -1.933983     -5.087712      5.702382
  C      -0.775517     -5.594688      6.337834
  C      -0.771185     -5.747524      7.717198
  C      -1.907984     -5.412353      8.452233
  C      -3.001500     -4.899059      7.748597
  C      -4.227635     -4.554525      8.502377
  O      -4.472417     -4.890144      9.645283
  C      -5.227207     -3.614596      7.805805
  O      -5.053657     -2.433847      7.678366
  Br     -6.901727     -4.479825      7.325303
  N      -3.028015     -4.738489      6.415823
  H      -3.107585     -3.557343     -0.778417
  H      -1.860345     -1.403090     -0.859329
  H      -1.325350     -0.184536      1.260754
  H      -7.268124     -7.778149      4.902790
  H      -9.504814     -6.773819      4.415582
  H      -9.632181     -4.455244      3.439522
  H       0.108801     -5.853423      5.760770
  H       0.115770     -6.136149      8.218312
  H      -1.971405     -5.542512      9.531382
  N      -4.709006     -2.985904      4.541298
  N      -5.324557     -1.931378      4.910960
  H      -5.338741     -1.686704      5.904072
  H      -5.673713     -1.277043      4.204637
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.776447879218
  N      -3.946725     -4.603680      1.757123
  C      -4.301981     -5.741542      0.948827
  C      -3.245664     -6.835667      1.199443
  N      -3.036482     -7.029650      2.632589
  C      -3.881214     -8.021768      3.286431
  C      -4.325808     -7.508145      4.670272
  N      -4.922090     -6.205374      4.502406
  Mo     -4.032275     -4.471367      3.795025
  N      -2.158012     -4.984740      4.373453
  C      -1.225710     -5.569570      3.415506
  C      -1.642177     -7.003998      3.084368
  H      -0.192609     -5.545688      3.794056
  H      -1.232102     -4.954955      2.504094
  H      -1.553444     -7.624340      3.987925
  H      -0.962974     -7.436078      2.327927
  H      -5.027091     -8.222696      5.129405
  H      -3.462863     -7.424201      5.346816
  H      -4.777712     -8.173869      2.666772
  H      -3.374457     -8.999723      3.387795
  H      -4.364932     -5.484172     -0.119844
  H      -5.297898     -6.093931      1.257962
  H      -2.295134     -6.511115      0.751875
  H      -3.543297     -7.773187      0.697287
  C      -3.215210     -3.527217      1.387840
  C      -2.831238     -3.014401      0.128698
  C      -2.140538     -1.811518      0.101863
  C      -1.843549     -1.127678      1.290896
  C      -2.228339     -1.707918      2.501149
  C      -1.900385     -1.090675      3.810402
  O      -1.933933     -1.658818      4.885976
  C      -1.487219      0.387670      3.801280
  O      -0.401213      0.849714      3.908100
  Br     -3.151597      1.496489      3.730627
  N      -2.873257     -2.881299      2.530551
  C      -6.217546     -6.013287      4.171542
  C      -7.368759     -6.779953      4.457660
  C      -8.608026     -6.218159      4.188525
  C      -8.694755     -4.935169      3.629279
  C      -7.516186     -4.279948      3.272886
  C      -7.609600     -2.973243      2.578861
  O      -8.519743     -2.179386      2.728581
  C      -6.531809     -2.656803      1.516388
  O      -6.222569     -3.393131      0.618160
  Br     -5.804822     -0.833977      1.654897
  N      -6.306847     -4.837306      3.489458
  C      -1.941414     -5.092271      5.724627
  C      -0.774610     -5.606226      6.339226
  C      -0.743330     -5.755572      7.719704
  C      -1.862724     -5.409689      8.476626
  C      -2.967505     -4.895658      7.790605
  C      -4.185007     -4.539045      8.555688
  O      -4.419715     -4.849345      9.709039
  C      -5.194338     -3.632436      7.837209
  O      -5.039360     -2.453315      7.699293
  Br     -6.856815     -4.552517      7.350462
  N      -3.021542     -4.738733      6.456707
  H      -3.093678     -3.536455     -0.790716
  H      -1.839087     -1.386097     -0.856316
  H      -1.307353     -0.179486      1.270590
  H      -7.277539     -7.761945      4.919558
  H      -9.519879     -6.766870      4.426077
  H      -9.652035     -4.460713      3.421318
  H       0.098581     -5.879041      5.752834
  H       0.149815     -6.148646      8.206414
  H      -1.904852     -5.534655      9.558025
  N      -4.711361     -2.998869      4.540064
  N      -5.324547     -1.943592      4.918909
  H      -5.351397     -1.716712      5.917233
  H      -5.669547     -1.281752      4.211631
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.778050937710
  N      -3.943276     -4.594616      1.735676
  C      -4.291924     -5.735586      0.929316
  C      -3.238057     -6.827740      1.198264
  N      -3.047115     -7.012300      2.636220
  C      -3.896693     -8.005743      3.283373
  C      -4.340707     -7.493051      4.666879
  N      -4.933226     -6.189095      4.494904
  Mo     -4.034669     -4.469393      3.776659
  N      -2.181249     -4.982520      4.400970
  C      -1.242712     -5.562200      3.442445
  C      -1.655799     -6.994323      3.101674
  H      -0.212090     -5.535235      3.826463
  H      -1.244774     -4.943005      2.534511
  H      -1.576913     -7.618800      4.003275
  H      -0.971647     -7.425449      2.348972
  H      -5.046827     -8.203692      5.124602
  H      -3.480221     -7.411923      5.346177
  H      -4.792569     -8.151390      2.661926
  H      -3.392564     -8.984753      3.379117
  H      -4.342128     -5.482514     -0.140756
  H      -5.292372     -6.086788      1.225852
  H      -2.282219     -6.504279      0.760626
  H      -3.527443     -7.769533      0.698460
  C      -3.204516     -3.523118      1.371962
  C      -2.820462     -3.006147      0.114083
  C      -2.125001     -1.805637      0.092067
  C      -1.826237     -1.126562      1.283755
  C      -2.211918     -1.711177      2.492068
  C      -1.888017     -1.094838      3.805615
  O      -1.911214     -1.663841      4.880132
  C      -1.495189      0.389017      3.799625
  O      -0.416843      0.872279      3.885281
  Br     -3.177899      1.469278      3.780862
  N      -2.858894     -2.882681      2.518236
  C      -6.230329     -6.000338      4.164160
  C      -7.378173     -6.766839      4.462994
  C      -8.620431     -6.214141      4.190092
  C      -8.713181     -4.940222      3.613568
  C      -7.537002     -4.287406      3.243955
  C      -7.635467     -2.989477      2.535429
  O      -8.550408     -2.202228      2.666186
  C      -6.547607     -2.676059      1.473133
  O      -6.257565     -3.398541      0.568696
  Br     -5.802361     -0.866816      1.642312
  N      -6.324804     -4.835615      3.464162
  C      -1.954457     -5.095029      5.752270
  C      -0.780555     -5.624034      6.338741
  C      -0.720741     -5.773548      7.718323
  C      -1.820164     -5.414453      8.500065
  C      -2.935548     -4.894890      7.835530
  C      -4.146369     -4.528650      8.609406
  O      -4.373492     -4.816811      9.766818
  C      -5.164568     -3.645487      7.868869
  O      -5.024118     -2.470125      7.714679
  Br     -6.813489     -4.618209      7.384136
  N      -3.018910     -4.739412      6.503259
  H      -3.086944     -3.520827     -0.807999
  H      -1.823495     -1.376245     -0.864254
  H      -1.288549     -0.179353      1.266406
  H      -7.280847     -7.741864      4.938304
  H      -9.529934     -6.761904      4.438912
  H      -9.672997     -4.470984      3.402950
  H       0.080544     -5.912164      5.739618
  H       0.177832     -6.176829      8.187250
  H      -1.838652     -5.537609      9.581993
  N      -4.717429     -3.005508      4.533537
  N      -5.333577     -1.952219      4.914186
  H      -5.393962     -1.741277      5.918351
  H      -5.657899     -1.282640      4.210613
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.779571100569
  N      -3.941376     -4.586481      1.716541
  C      -4.283943     -5.728092      0.910263
  C      -3.232574     -6.819007      1.195220
  N      -3.058724     -6.995720      2.637564
  C      -3.913146     -7.991305      3.276645
  C      -4.355147     -7.481612      4.661092
  N      -4.941771     -6.174641      4.487410
  Mo     -4.035384     -4.471118      3.757863
  N      -2.205390     -4.987866      4.427941
  C      -1.260052     -5.560021      3.467943
  C      -1.670285     -6.987835      3.115351
  H      -0.231904     -5.530855      3.856513
  H      -1.258862     -4.933997      2.564869
  H      -1.600373     -7.617939      4.013646
  H      -0.982095     -7.415470      2.365386
  H      -5.066238     -8.188677      5.116718
  H      -3.495990     -7.404773      5.342194
  H      -4.808437     -8.130624      2.653485
  H      -3.411345     -8.971783      3.366551
  H      -4.321116     -5.479632     -0.161433
  H      -5.288129     -6.077822      1.194630
  H      -2.272309     -6.497076      0.766957
  H      -3.515346     -7.763597      0.697178
  C      -3.196209     -3.517484      1.358312
  C      -2.815336     -2.992929      0.102550
  C      -2.116980     -1.794389      0.085787
  C      -1.814938     -1.122721      1.280765
  C      -2.200808     -1.712550      2.486273
  C      -1.876000     -1.094382      3.797633
  O      -1.889601     -1.662148      4.872691
  C      -1.514455      0.400501      3.788181
  O      -0.443012      0.901322      3.874471
  Br     -3.213353      1.447831      3.774429
  N      -2.847572     -2.884809      2.509827
  C      -6.240899     -5.990943      4.153509
  C      -7.384045     -6.758271      4.464387
  C      -8.629913     -6.215911      4.185414
  C      -8.729186     -4.949621      3.592063
  C      -7.555444     -4.297784      3.212197
  C      -7.657189     -3.005392      2.491186
  O      -8.578443     -2.224661      2.598404
  C      -6.561437     -2.697481      1.435224
  O      -6.295557     -3.407404      0.520582
  Br     -5.796190     -0.893563      1.637326
  N      -6.340196     -4.836619      3.435826
  C      -1.965274     -5.105324      5.779388
  C      -0.787859     -5.648300      6.348449
  C      -0.704176     -5.798681      7.726626
  C      -1.783783     -5.425034      8.529551
  C      -2.903884     -4.898585      7.882592
  C      -4.107337     -4.511121      8.662423
  O      -4.327984     -4.765965      9.828201
  C      -5.127185     -3.645707      7.894386
  O      -5.001896     -2.473215      7.722761
  Br     -6.768590     -4.647006      7.420539
  N      -3.013199     -4.745776      6.552277
  H      -3.087170     -3.499693     -0.822713
  H      -1.816559     -1.359019     -0.868410
  H      -1.275881     -0.176037      1.266546
  H      -7.281374     -7.726565      4.952775
  H      -9.536026     -6.765462      4.442836
  H      -9.691087     -4.487076      3.376584
  H       0.063335     -5.947853      5.738999
  H       0.198144     -6.212550      8.179264
  H      -1.781720     -5.543586      9.612252
  N      -4.714578     -3.017899      4.533655
  N      -5.326991     -1.967346      4.924726
  H      -5.389162     -1.775874      5.934401
  H      -5.642096     -1.276079      4.230268
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.780904236039
  N      -3.937581     -4.579223      1.695444
  C      -4.275024     -5.721715      0.889718
  C      -3.225836     -6.810765      1.188932
  N      -3.066929     -6.979210      2.635618
  C      -3.925990     -7.977790      3.266167
  C      -4.367561     -7.471939      4.651077
  N      -4.948465     -6.161558      4.476927
  Mo     -4.032841     -4.472116      3.735850
  N      -2.228527     -4.991808      4.454603
  C      -1.274928     -5.555782      3.493310
  C      -1.682163     -6.979239      3.126109
  H      -0.249146     -5.525157      3.886966
  H      -1.270344     -4.921763      2.595846
  H      -1.621383     -7.616043      4.020367
  H      -0.988587     -7.402092      2.378976
  H      -5.082240     -8.176269      5.104622
  H      -3.509092     -7.398504      5.333294
  H      -4.820003     -8.111455      2.639825
  H      -3.425819     -8.959918      3.351211
  H      -4.301602     -5.477860     -0.183467
  H      -5.281801     -6.069848      1.165675
  H      -2.261999     -6.489953      0.768487
  H      -3.502101     -7.758322      0.694078
  C      -3.185465     -3.513237      1.342126
  C      -2.805907     -2.983177      0.088480
  C      -2.102895     -1.787261      0.076183
  C      -1.798120     -1.122349      1.274714
  C      -2.185272     -1.716628      2.477260
  C      -1.859998     -1.100627      3.790358
  O      -1.864555     -1.671602      4.861426
  C      -1.516042      0.401635      3.781723
  O      -0.452326      0.917371      3.858072
  Br     -3.239530      1.409748      3.783852
  N      -2.833869     -2.888821      2.498327
  C      -6.248578     -5.982041      4.142585
  C      -7.387662     -6.748829      4.467555
  C      -8.636731     -6.215671      4.186093
  C      -8.743159     -4.956248      3.579568
  C      -7.572332     -4.305067      3.189418
  C      -7.681583     -3.015606      2.462640
  O      -8.611391     -2.242592      2.560758
  C      -6.584472     -2.708883      1.406317
  O      -6.343987     -3.404786      0.473770
  Br     -5.800983     -0.906205      1.645796
  N      -6.352572     -4.836889      3.410270
  C      -1.978687     -5.112669      5.806173
  C      -0.796369     -5.663425      6.361181
  C      -0.691514     -5.812543      7.738030
  C      -1.753780     -5.429479      8.558648
  C      -2.878416     -4.899301      7.926473
  C      -4.072917     -4.496469      8.714839
  O      -4.281733     -4.722901      9.887978
  C      -5.103725     -3.655475      7.926286
  O      -4.999769     -2.483762      7.728473
  Br     -6.727752     -4.686644      7.469724
  N      -3.010244     -4.749615      6.598376
  H      -3.083231     -3.483740     -0.838644
  H      -1.802521     -1.346987     -0.875875
  H      -1.256666     -0.176865      1.264603
  H      -7.280774     -7.710060      4.968995
  H      -9.538909     -6.767116      4.453870
  H      -9.707527     -4.498803      3.363597
  H       0.045132     -5.967386      5.740278
  H       0.215881     -6.232428      8.174736
  H      -1.733028     -5.542804      9.641910
  N      -4.716626     -3.030222      4.525795
  N      -5.335103     -1.984269      4.917122
  H      -5.411979     -1.803688      5.926754
  H      -5.631383     -1.282355      4.229688
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.781979608633
  N      -3.934837     -4.570907      1.674891
  C      -4.267153     -5.714945      0.870167
  C      -3.222389     -6.804301      1.183709
  N      -3.076603     -6.962737      2.634632
  C      -3.940564     -7.963494      3.257863
  C      -4.380350     -7.462759      4.644136
  N      -4.956259     -6.149379      4.471569
  Mo     -4.030925     -4.474236      3.715365
  N      -2.249531     -4.998014      4.478231
  C      -1.289519     -5.552607      3.514236
  C      -1.693920     -6.971808      3.133797
  H      -0.265387     -5.520401      3.910864
  H      -1.284492     -4.910645      2.622356
  H      -1.639616     -7.615375      4.023459
  H      -0.997737     -7.390330      2.387121
  H      -5.097071     -8.165586      5.095977
  H      -3.521074     -7.393058      5.325588
  H      -4.834643     -8.089683      2.629976
  H      -3.443401     -8.947680      3.337266
  H      -4.282140     -5.476544     -0.204717
  H      -5.277232     -6.059194      1.139323
  H      -2.254714     -6.486328      0.769705
  H      -3.494713     -7.755164      0.694048
  C      -3.177245     -3.507138      1.325886
  C      -2.798641     -2.971575      0.075411
  C      -2.095406     -1.776591      0.066906
  C      -1.788886     -1.117107      1.267680
  C      -2.174192     -1.717735      2.466647
  C      -1.851439     -1.104122      3.780606
  O      -1.849332     -1.682144      4.850296
  C      -1.525308      0.396760      3.779660
  O      -0.465485      0.923721      3.859948
  Br     -3.248692      1.402549      3.780775
  N      -2.822031     -2.891193      2.484746
  C      -6.255907     -5.972495      4.134894
  C      -7.391754     -6.737476      4.474839
  C      -8.643561     -6.212652      4.188115
  C      -8.754615     -4.962030      3.564224
  C      -7.586325     -4.312991      3.163078
  C      -7.698583     -3.034084      2.418193
  O      -8.636532     -2.267399      2.494545
  C      -6.600858     -2.727823      1.375070
  O      -6.379704     -3.410948      0.428567
  Br     -5.800553     -0.927978      1.628480
  N      -6.363041     -4.837588      3.385792
  C      -1.991046     -5.119846      5.830198
  C      -0.805199     -5.675722      6.374005
  C      -0.682283     -5.823208      7.749419
  C      -1.729257     -5.432350      8.584302
  C      -2.857574     -4.898166      7.963472
  C      -4.040353     -4.482933      8.760512
  O      -4.232012     -4.677693      9.941047
  C      -5.083057     -3.667804      7.960690
  O      -5.012347     -2.495076      7.748226
  Br     -6.680571     -4.737623      7.515185
  N      -3.006256     -4.752238      6.638948
  H      -3.079765     -3.467869     -0.852746
  H      -1.797616     -1.332364     -0.883225
  H      -1.248606     -0.170808      1.261448
  H      -7.282268     -7.690091      4.991701
  H      -9.542740     -6.764029      4.465978
  H      -9.720511     -4.510787      3.343040
  H       0.026004     -5.981717      5.740992
  H       0.229425     -6.248215      8.170983
  H      -1.693236     -5.541365      9.667273
  N      -4.710249     -3.046862      4.529351
  N      -5.328030     -2.003816      4.932572
  H      -5.392156     -1.834493      5.943854
  H      -5.616966     -1.286816      4.254796
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.782801283880
  N      -3.935077     -4.564478      1.654673
  C      -4.262202     -5.709504      0.849042
  C      -3.221860     -6.797181      1.176215
  N      -3.088051     -6.944580      2.631384
  C      -3.954977     -7.950097      3.245490
  C      -4.393408     -7.458715      4.634503
  N      -4.966279     -6.142315      4.468873
  Mo     -4.028927     -4.479474      3.696283
  N      -2.267343     -5.003936      4.497240
  C      -1.302065     -5.548545      3.530296
  C      -1.706046     -6.963504      3.136548
  H      -0.278457     -5.517197      3.927791
  H      -1.297562     -4.898535      2.644314
  H      -1.657110     -7.614660      4.020916
  H      -1.008883     -7.377816      2.388996
  H      -5.109925     -8.163532      5.082702
  H      -3.533109     -7.393528      5.315162
  H      -4.848452     -8.067555      2.615327
  H      -3.459895     -8.935800      3.316447
  H      -4.266823     -5.475076     -0.226874
  H      -5.274955     -6.050700      1.111898
  H      -2.250926     -6.482031      0.768505
  H      -3.489757     -7.751833      0.692687
  C      -3.170786     -3.501686      1.312834
  C      -2.788968     -2.960977      0.064938
  C      -2.082660     -1.767583      0.063050
  C      -1.777788     -1.114898      1.268913
  C      -2.166213     -1.720952      2.464183
  C      -1.848647     -1.115440      3.783057
  O      -1.848964     -1.700102      4.848479
  C      -1.520547      0.387472      3.791442
  O      -0.460265      0.911685      3.868239
  Br     -3.248873      1.386215      3.801376
  N      -2.814132     -2.895219      2.475520
  C      -6.264707     -5.966211      4.129248
  C      -7.400578     -6.725459      4.484206
  C      -8.653068     -6.204499      4.194667
  C      -8.765157     -4.961651      3.556060
  C      -7.597719     -4.318293      3.144024
  C      -7.711944     -3.049715      2.384288
  O      -8.656083     -2.287980      2.440773
  C      -6.609588     -2.751353      1.342481
  O      -6.404971     -3.423141      0.382513
  Br     -5.773708     -0.965894      1.611926
  N      -6.371932     -4.841501      3.364896
  C      -2.002610     -5.123055      5.850169
  C      -0.808131     -5.674674      6.381304
  C      -0.667128     -5.817952      7.755316
  C      -1.702181     -5.424102      8.602924
  C      -2.838093     -4.890176      7.994043
  C      -4.005860     -4.460983      8.804439
  O      -4.174823     -4.628006      9.993824
  C      -5.070335     -3.680777      8.001189
  O      -5.034306     -2.508853      7.773989
  Br     -6.636653     -4.798083      7.567243
  N      -3.004259     -4.750362      6.671678
  H      -3.070507     -3.453639     -0.865464
  H      -1.781450     -1.319383     -0.885088
  H      -1.236129     -0.169464      1.269257
  H      -7.291220     -7.669626      5.016152
  H      -9.551018     -6.752289      4.483322
  H      -9.731499     -4.512205      3.332216
  H       0.013214     -5.979412      5.736126
  H       0.251712     -6.241156      8.162795
  H      -1.650745     -5.526100      9.686027
  N      -4.714647     -3.065294      4.526646
  N      -5.339822     -2.028389      4.930042
  H      -5.406303     -1.858810      5.940299
  H      -5.626849     -1.314542      4.251961
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.783451338028
  N      -3.937561     -4.558593      1.633540
  C      -4.255689     -5.706409      0.826877
  C      -3.215797     -6.789988      1.164987
  N      -3.090893     -6.929231      2.624097
  C      -3.960793     -7.940019      3.229555
  C      -4.398050     -7.460043      4.622015
  N      -4.968364     -6.140987      4.465304
  Mo     -4.019944     -4.487123      3.677117
  N      -2.275934     -5.014847      4.512577
  C      -1.305106     -5.547429      3.542390
  C      -1.708588     -6.958257      3.133336
  H      -0.281937     -5.517330      3.940156
  H      -1.301441     -4.888260      2.663093
  H      -1.663976     -7.619692      4.010747
  H      -1.010363     -7.365904      2.382895
  H      -5.114164     -8.167730      5.065517
  H      -3.536348     -7.400513      5.301838
  H      -4.854800     -8.047769      2.597383
  H      -3.467299     -8.927819      3.290382
  H      -4.251807     -5.474343     -0.249677
  H      -5.269872     -6.047724      1.084771
  H      -2.242795     -6.473893      0.762980
  H      -3.477555     -7.748414      0.686737
  C      -3.167138     -3.496945      1.297917
  C      -2.786677     -2.950633      0.051978
  C      -2.082177     -1.756525      0.055156
  C      -1.776441     -1.109753      1.264726
  C      -2.158648     -1.723718      2.457050
  C      -1.839636     -1.128069      3.779781
  O      -1.843258     -1.721540      4.839461
  C      -1.506475      0.370644      3.804023
  O      -0.444450      0.890529      3.882042
  Br     -3.229508      1.378765      3.836323
  N      -2.802149     -2.901133      2.463625
  C      -6.266117     -5.962132      4.129331
  C      -7.400824     -6.715853      4.502246
  C      -8.654942     -6.198769      4.215371
  C      -8.770205     -4.962916      3.565555
  C      -7.605393     -4.323661      3.140511
  C      -7.727646     -3.065811      2.367715
  O      -8.682374     -2.314617      2.407862
  C      -6.628775     -2.766466      1.325610
  O      -6.434438     -3.425155      0.353436
  Br     -5.776474     -0.985304      1.609798
  N      -6.376149     -4.845291      3.353876
  C      -2.011089     -5.129779      5.866537
  C      -0.814872     -5.677594      6.399792
  C      -0.670701     -5.816665      7.773904
  C      -1.701864     -5.420415      8.622568
  C      -2.837310     -4.884860      8.013613
  C      -3.994510     -4.438134      8.825064
  O      -4.149943     -4.574280     10.019412
  C      -5.063178     -3.672983      8.015886
  O      -5.046195     -2.502102      7.780783
  Br     -6.606370     -4.821326      7.578399
  N      -3.003437     -4.748965      6.692931
  H      -3.070982     -3.440515     -0.879053
  H      -1.784219     -1.303338     -0.890899
  H      -1.238145     -0.162521      1.270613
  H      -7.289762     -7.651759      5.047946
  H      -9.550565     -6.743337      4.516842
  H      -9.737762     -4.515047      3.343085
  H       0.000918     -5.983578      5.749290
  H       0.250541     -6.238655      8.176348
  H      -1.647095     -5.516139      9.705674
  N      -4.710238     -3.087951      4.526482
  N      -5.344946     -2.054195      4.926169
  H      -5.402626     -1.874598      5.936340
  H      -5.625710     -1.339696      4.246203
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.783955713785
  N      -3.943503     -4.555679      1.618478
  C      -4.250958     -5.704605      0.808787
  C      -3.213497     -6.784456      1.159212
  N      -3.100671     -6.915393      2.621606
  C      -3.974541     -7.930303      3.217617
  C      -4.410712     -7.461864      4.613684
  N      -4.979045     -6.140562      4.467710
  Mo     -4.018491     -4.499078      3.665718
  N      -2.286735     -5.027508      4.521137
  C      -1.311313     -5.552307      3.553086
  C      -1.717454     -6.958707      3.133969
  H      -0.289603     -5.526312      3.953335
  H      -1.304203     -4.887375      2.678366
  H      -1.678639     -7.627610      4.005912
  H      -1.020580     -7.363930      2.381621
  H      -5.127967     -8.172632      5.050336
  H      -3.549576     -7.410255      5.294858
  H      -4.868707     -8.026782      2.584011
  H      -3.484322     -8.919868      3.267002
  H      -4.235562     -5.472002     -0.267446
  H      -5.267740     -6.046240      1.055651
  H      -2.237337     -6.469217      0.765111
  H      -3.469182     -7.746494      0.685311
  C      -3.167924     -3.494760      1.292685
  C      -2.785661     -2.941797      0.049109
  C      -2.080896     -1.747785      0.061123
  C      -1.776772     -1.108457      1.274746
  C      -2.157041     -1.730445      2.463698
  C      -1.838809     -1.145058      3.791012
  O      -1.846076     -1.746207      4.848973
  C      -1.505332      0.353844      3.827624
  O      -0.442572      0.872431      3.910630
  Br     -3.223786      1.368233      3.868565
  N      -2.798435     -2.909963      2.462337
  C      -6.276099     -5.958077      4.128289
  C      -7.413486     -6.703020      4.512046
  C      -8.666630     -6.185566      4.221456
  C      -8.777832     -4.957330      3.557338
  C      -7.611352     -4.327911      3.121700
  C      -7.732017     -3.084248      2.328832
  O      -8.691028     -2.337338      2.343043
  C      -6.627158     -2.787488      1.295977
  O      -6.433310     -3.435261      0.317458
  Br     -5.755320     -1.021709      1.603874
  N      -6.383129     -4.850982      3.338622
  C      -2.019960     -5.135224      5.876778
  C      -0.810028     -5.666747      6.395851
  C      -0.650607     -5.797749      7.769353
  C      -1.677014     -5.403495      8.626764
  C      -2.823682     -4.875495      8.027730
  C      -3.965310     -4.411032      8.851577
  O      -4.092904     -4.510924     10.054321
  C      -5.057366     -3.678481      8.047850
  O      -5.072433     -2.507031      7.815406
  Br     -6.576103     -4.868760      7.624060
  N      -3.006460     -4.747761      6.706820
  H      -3.068927     -3.425896     -0.885224
  H      -1.781807     -1.288563     -0.882281
  H      -1.240348     -0.160164      1.286784
  H      -7.303972     -7.631204      5.071270
  H      -9.564229     -6.722108      4.531262
  H      -9.743942     -4.508318      3.330034
  H      -0.000329     -5.969839      5.736617
  H       0.279273     -6.208579      8.164251
  H      -1.609504     -5.489811      9.710605
  N      -4.710777     -3.108650      4.527122
  N      -5.350435     -2.076421      4.924221
  H      -5.401953     -1.884950      5.931731
  H      -5.639208     -1.369829      4.238832
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.784462273348
  N      -3.953273     -4.549683      1.601919
  C      -4.244769     -5.702087      0.788709
  C      -3.200949     -6.772145      1.144049
  N      -3.094988     -6.900042      2.609234
  C      -3.969312     -7.923286      3.194976
  C      -4.404325     -7.473286      4.596551
  N      -4.973361     -6.150763      4.466966
  Mo     -4.006066     -4.512507      3.652692
  N      -2.281384     -5.040102      4.524083
  C      -1.301058     -5.556048      3.556930
  C      -1.710051     -6.956227      3.121492
  H      -0.279670     -5.536845      3.958484
  H      -1.289917     -4.882939      2.688202
  H      -1.674457     -7.637031      3.983886
  H      -1.015115     -7.352978      2.363381
  H      -5.120743     -8.191265      5.023238
  H      -3.543403     -7.430899      5.279124
  H      -4.863680     -8.009564      2.560942
  H      -3.478166     -8.912220      3.228036
  H      -4.224313     -5.466209     -0.286385
  H      -5.260452     -6.051547      1.028185
  H      -2.224734     -6.450049      0.756368
  H      -3.445828     -7.738199      0.672106
  C      -3.172555     -3.490013      1.285478
  C      -2.792573     -2.930411      0.043976
  C      -2.089308     -1.735659      0.063503
  C      -1.784118     -1.104541      1.280645
  C      -2.155101     -1.736947      2.466705
  C      -1.831189     -1.167170      3.797191
  O      -1.839105     -1.778504      4.848078
  C      -1.484571      0.330485      3.844067
  O      -0.415352      0.839041      3.906507
  Br     -3.195187      1.351459      3.926147
  N      -2.791577     -2.919205      2.458543
  C      -6.271119     -5.960572      4.141773
  C      -7.407541     -6.696449      4.546396
  C      -8.661570     -6.177116      4.268516
  C      -8.774767     -4.954429      3.595670
  C      -7.611181     -4.333814      3.139991
  C      -7.745127     -3.104651      2.328598
  O      -8.714353     -2.370104      2.330648
  C      -6.648360     -2.800532      1.289292
  O      -6.450819     -3.437322      0.306474
  Br     -5.775698     -1.037925      1.609096
  N      -6.382232     -4.860170      3.344652
  C      -2.022145     -5.139583      5.881066
  C      -0.816332     -5.670187      6.413654
  C      -0.670910     -5.799831      7.788918
  C      -1.704677     -5.400153      8.635015
  C      -2.843759     -4.867572      8.024989
  C      -3.979167     -4.375938      8.838927
  O      -4.104557     -4.462698     10.044761
  C      -5.063530     -3.638956      8.029109
  O      -5.071154     -2.470408      7.791595
  Br     -6.579910     -4.831556      7.593851
  N      -3.010636     -4.742864      6.701464
  H      -3.077627     -3.409639     -0.891886
  H      -1.791511     -1.269554     -0.877129
  H      -1.250095     -0.155260      1.298568
  H      -7.294140     -7.618690      5.114514
  H      -9.557480     -6.706332      4.594240
  H      -9.740751     -4.503072      3.374765
  H      -0.003107     -5.978081      5.762037
  H       0.255509     -6.209875      8.193065
  H      -1.648340     -5.482229      9.719323
  N      -4.704175     -3.130703      4.524666
  N      -5.351575     -2.100887      4.911684
  H      -5.392387     -1.889289      5.915120
  H      -5.643156     -1.401278      4.218506
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.784864795940
  N      -3.964467     -4.545900      1.591245
  C      -4.242739     -5.700044      0.773663
  C      -3.195730     -6.764930      1.133578
  N      -3.098774     -6.891643      2.600902
  C      -3.976771     -7.919484      3.177392
  C      -4.403754     -7.483807      4.585038
  N      -4.970143     -6.159141      4.471297
  Mo     -3.994597     -4.531102      3.645538
  N      -2.274530     -5.058518      4.520684
  C      -1.291654     -5.575623      3.557426
  C      -1.712222     -6.969544      3.113012
  H      -0.271747     -5.567373      3.963381
  H      -1.269747     -4.898953      2.690999
  H      -1.685147     -7.657518      3.970141
  H      -1.021663     -7.367795      2.350539
  H      -5.123264     -8.203694      5.004081
  H      -3.541828     -7.453240      5.267407
  H      -4.875334     -7.992110      2.546584
  H      -3.488824     -8.910800      3.191494
  H      -4.215075     -5.457872     -0.299814
  H      -5.259449     -6.055743      1.001109
  H      -2.217693     -6.437996      0.753646
  H      -3.431658     -7.733538      0.661590
  C      -3.176461     -3.488883      1.285129
  C      -2.798405     -2.921070      0.046866
  C      -2.097399     -1.725340      0.073841
  C      -1.793400     -1.100626      1.295084
  C      -2.154105     -1.745593      2.477903
  C      -1.821314     -1.182918      3.809878
  O      -1.820233     -1.800377      4.856400
  C      -1.483402      0.313967      3.866697
  O      -0.418264      0.829837      3.932037
  Br     -3.199370      1.327360      3.976156
  N      -2.785075     -2.931350      2.463129
  C      -6.270396     -5.961131      4.151967
  C      -7.407891     -6.686490      4.571272
  C      -8.661908     -6.162134      4.299839
  C      -8.772491     -4.946005      3.615321
  C      -7.608785     -4.337267      3.142206
  C      -7.748998     -3.118685      2.314089
  O      -8.724188     -2.391959      2.300886
  C      -6.653408     -2.810433      1.274221
  O      -6.450896     -3.438216      0.285966
  Br     -5.776455     -1.055611      1.628247
  N      -6.382373     -4.868226      3.344214
  C      -2.020333     -5.145871      5.881266
  C      -0.810446     -5.658269      6.420623
  C      -0.668883     -5.776379      7.798209
  C      -1.709283     -5.379781      8.636460
  C      -2.848018     -4.857479      8.019420
  C      -3.981460     -4.352997      8.826105
  O      -4.097200     -4.404880     10.033186
  C      -5.069728     -3.625483      8.011245
  O      -5.085799     -2.454787      7.782219
  Br     -6.579235     -4.828053      7.572610
  N      -3.013586     -4.740740      6.693156
  H      -3.084466     -3.393040     -0.892454
  H      -1.802471     -1.251356     -0.863364
  H      -1.265426     -0.147724      1.318713
  H      -7.292740     -7.603924      5.147483
  H      -9.559167     -6.681406      4.638074
  H      -9.737137     -4.489966      3.397619
  H       0.008128     -5.968356      5.776191
  H       0.258308     -6.174363      8.212209
  H      -1.657324     -5.454782      9.721868
  N      -4.695570     -3.153542      4.523569
  N      -5.347273     -2.122605      4.899865
  H      -5.382673     -1.889920      5.901282
  H      -5.645224     -1.431888      4.198106
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.785151422659
  N      -3.977239     -4.538362      1.575924
  C      -4.233195     -5.696004      0.756755
  C      -3.176134     -6.744860      1.122897
  N      -3.093168     -6.873987      2.592010
  C      -3.974199     -7.911240      3.152871
  C      -4.401755     -7.494836      4.564787
  N      -4.966379     -6.167760      4.465706
  Mo     -3.987454     -4.546474      3.633276
  N      -2.276423     -5.068837      4.523797
  C      -1.283997     -5.580918      3.570230
  C      -1.708281     -6.966740      3.110722
  H      -0.270201     -5.582251      3.988690
  H      -1.247352     -4.897490      2.709444
  H      -1.689601     -7.663386      3.960621
  H      -1.018646     -7.360125      2.346396
  H      -5.124365     -8.219184      4.970687
  H      -3.542846     -7.475825      5.251259
  H      -4.872221     -7.973572      2.520855
  H      -3.485824     -8.901993      3.149544
  H      -4.198789     -5.451818     -0.315992
  H      -5.246626     -6.064425      0.972889
  H      -2.199989     -6.403375      0.755190
  H      -3.392363     -7.715183      0.646689
  C      -3.180956     -3.486861      1.278742
  C      -2.803962     -2.912099      0.043169
  C      -2.100909     -1.718413      0.076605
  C      -1.793621     -1.103009      1.300915
  C      -2.148066     -1.757632      2.480283
  C      -1.809194     -1.201719      3.814494
  O      -1.803361     -1.824602      4.858019
  C      -1.476610      0.297294      3.872000
  O      -0.410290      0.815993      3.893098
  Br     -3.191576      1.298227      4.053862
  N      -2.779391     -2.943635      2.459800
  C      -6.269145     -5.962866      4.164279
  C      -7.404277     -6.678278      4.605269
  C      -8.659433     -6.150707      4.346358
  C      -8.773252     -4.942920      3.647384
  C      -7.612544     -4.346277      3.150768
  C      -7.764671     -3.143030      2.300467
  O      -8.748562     -2.427218      2.277306
  C      -6.674914     -2.822856      1.261648
  O      -6.468433     -3.438491      0.266733
  Br     -5.807076     -1.070683      1.629987
  N      -6.386778     -4.879315      3.346792
  C      -2.027759     -5.150337      5.885012
  C      -0.820223     -5.664518      6.427882
  C      -0.683987     -5.780955      7.805602
  C      -1.726321     -5.375294      8.639777
  C      -2.859980     -4.849795      8.018673
  C      -3.988720     -4.323532      8.821491
  O      -4.102723     -4.362318     10.029087
  C      -5.074450     -3.597214      8.000746
  O      -5.085671     -2.427675      7.763798
  Br     -6.589007     -4.790766      7.574825
  N      -3.023686     -4.739781      6.689995
  H      -3.093270     -3.375300     -0.899235
  H      -1.807033     -1.237712     -0.857201
  H      -1.265250     -0.150630      1.329219
  H      -7.283533     -7.589812      5.189723
  H      -9.554829     -6.660707      4.703130
  H      -9.737981     -4.484871      3.435415
  H       0.003211     -5.980094      5.791073
  H       0.239433     -6.181289      8.226394
  H      -1.678293     -5.446470      9.725997
  N      -4.685227     -3.171654      4.516015
  N      -5.332843     -2.137392      4.888913
  H      -5.369624     -1.900691      5.889070
  H      -5.637195     -1.448552      4.187312
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.785361200418
  N      -3.983037     -4.528269      1.567484
  C      -4.234912     -5.686182      0.746020
  C      -3.178486     -6.735914      1.115761
  N      -3.105077     -6.859346      2.587076
  C      -3.990058     -7.899883      3.138690
  C      -4.407575     -7.498267      4.556912
  N      -4.963398     -6.165915      4.474719
  Mo     -3.977259     -4.561054      3.625805
  N      -2.267108     -5.077472      4.518353
  C      -1.275877     -5.598950      3.566381
  C      -1.718999     -6.976695      3.102430
  H      -0.263797     -5.614831      3.989999
  H      -1.226855     -4.914964      2.705994
  H      -1.708964     -7.675110      3.950106
  H      -1.039743     -7.378815      2.332959
  H      -5.135149     -8.221910      4.955549
  H      -3.546973     -7.493070      5.241178
  H      -4.891681     -7.950830      2.511531
  H      -3.505661     -8.891514      3.117366
  H      -4.195069     -5.439845     -0.326327
  H      -5.250794     -6.055802      0.954168
  H      -2.199103     -6.393713      0.751520
  H      -3.389577     -7.709663      0.641621
  C      -3.176827     -3.482022      1.277987
  C      -2.797768     -2.900504      0.047773
  C      -2.092882     -1.707715      0.089594
  C      -1.784456     -1.102278      1.318149
  C      -2.139044     -1.767859      2.491591
  C      -1.797566     -1.220160      3.829826
  O      -1.756709     -1.853815      4.865886
  C      -1.506179      0.289754      3.889379
  O      -0.456924      0.842394      3.912983
  Br     -3.248003      1.244033      4.053451
  N      -2.773289     -2.951471      2.462504
  C      -6.269591     -5.956367      4.176843
  C      -7.405322     -6.658998      4.635426
  C      -8.659705     -6.128074      4.377175
  C      -8.771729     -4.931641      3.657980
  C      -7.610900     -4.350129      3.142391
  C      -7.766339     -3.161119      2.269112
  O      -8.752680     -2.450341      2.234853
  C      -6.675872     -2.844047      1.227389
  O      -6.476122     -3.453614      0.229603
  Br     -5.793747     -1.099639      1.620114
  N      -6.388604     -4.887142      3.339478
  C      -2.017583     -5.146260      5.882797
  C      -0.812261     -5.655512      6.435386
  C      -0.676725     -5.762911      7.813973
  C      -1.719389     -5.352064      8.643371
  C      -2.849738     -4.831796      8.016356
  C      -3.980067     -4.308113      8.819674
  O      -4.085264     -4.339210     10.031465
  C      -5.080641     -3.604188      7.999571
  O      -5.112406     -2.435547      7.761433
  Br     -6.577554     -4.823931      7.583492
  N      -3.015682     -4.731603      6.685886
  H      -3.089057     -3.355063     -0.897850
  H      -1.797846     -1.219871     -0.839599
  H      -1.255391     -0.150682      1.353468
  H      -7.283900     -7.562093      5.233000
  H      -9.555198     -6.627243      4.748686
  H      -9.734862     -4.471666      3.445235
  H       0.016999     -5.973984      5.807990
  H       0.244383     -6.161097      8.241627
  H      -1.674344     -5.418456      9.730153
  N      -4.678556     -3.185248      4.507954
  N      -5.327509     -2.154073      4.887921
  H      -5.361503     -1.921885      5.885500
  H      -5.639523     -1.473837      4.183668
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.785605856701
  N      -3.996220     -4.520277      1.570433
  C      -4.239965     -5.680499      0.748930
  C      -3.174633     -6.723056      1.115597
  N      -3.104742     -6.853832      2.587122
  C      -3.989075     -7.900911      3.132258
  C      -4.411665     -7.508404      4.551368
  N      -4.962684     -6.173102      4.472638
  Mo     -3.979976     -4.568219      3.627089
  N      -2.268699     -5.074667      4.516055
  C      -1.272188     -5.599412      3.569717
  C      -1.720972     -6.974622      3.105442
  H      -0.264216     -5.621437      4.003514
  H      -1.213944     -4.916117      2.709039
  H      -1.714703     -7.669936      3.955467
  H      -1.044563     -7.382114      2.336898
  H      -5.144269     -8.231289      4.941655
  H      -3.553990     -7.508924      5.239547
  H      -4.889121     -7.954980      2.503596
  H      -3.499483     -8.889768      3.106359
  H      -4.201688     -5.435874     -0.324060
  H      -5.252449     -6.058679      0.957841
  H      -2.198536     -6.367179      0.754972
  H      -3.373449     -7.695896      0.634349
  C      -3.182125     -3.480305      1.280144
  C      -2.799123     -2.898127      0.052230
  C      -2.089210     -1.709188      0.093011
  C      -1.776183     -1.108009      1.323562
  C      -2.133511     -1.774080      2.494876
  C      -1.780628     -1.229702      3.831877
  O      -1.737077     -1.868135      4.862850
  C      -1.477654      0.274701      3.892352
  O      -0.425266      0.821561      3.881689
  Br     -3.215385      1.225765      4.127050
  N      -2.776026     -2.951987      2.466243
  C      -6.271788     -5.962110      4.182733
  C      -7.406436     -6.660230      4.649794
  C      -8.660973     -6.129491      4.391594
  C      -8.775468     -4.937399      3.665704
  C      -7.615974     -4.358517      3.145561
  C      -7.772581     -3.167933      2.271888
  O      -8.759209     -2.455233      2.250493
  C      -6.685405     -2.846684      1.228439
  O      -6.486817     -3.453264      0.227244
  Br     -5.807577     -1.094924      1.614079
  N      -6.393888     -4.896796      3.341255
  C      -2.022241     -5.139002      5.880499
  C      -0.811246     -5.633461      6.431015
  C      -0.673710     -5.734874      7.809180
  C      -1.720669     -5.332400      8.637408
  C      -2.854896     -4.823145      8.008701
  C      -3.992608     -4.318300      8.813616
  O      -4.104694     -4.365189     10.021895
  C      -5.097205     -3.617884      7.990961
  O      -5.130584     -2.453448      7.733451
  Br     -6.591294     -4.838265      7.584670
  N      -3.026784     -4.728849      6.680242
  H      -3.093404     -3.348898     -0.894533
  H      -1.791562     -1.222218     -0.835343
  H      -1.240477     -0.160467      1.360211
  H      -7.284578     -7.559794      5.252239
  H      -9.554912     -6.626836      4.769702
  H      -9.739233     -4.478946      3.454489
  H       0.023489     -5.941496      5.804689
  H       0.249343     -6.126017      8.238975
  H      -1.673778     -5.396274      9.724169
  N      -4.683462     -3.186445      4.496414
  N      -5.316691     -2.143718      4.863371
  H      -5.353164     -1.914741      5.863463
  H      -5.635138     -1.465155      4.155962
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.785737888280
  N      -4.010929     -4.513557      1.563140
  C      -4.238732     -5.678509      0.744277
  C      -3.161368     -6.705946      1.113324
  N      -3.097087     -6.844262      2.585497
  C      -3.983755     -7.897049      3.121265
  C      -4.413358     -7.514812      4.541389
  N      -4.958720     -6.174952      4.467211
  Mo     -3.980284     -4.578288      3.621562
  N      -2.262748     -5.080600      4.517983
  C      -1.261674     -5.599111      3.574213
  C      -1.713299     -6.970891      3.104980
  H      -0.258224     -5.625561      4.016411
  H      -1.199853     -4.911917      2.717300
  H      -1.708933     -7.666838      3.954939
  H      -1.041007     -7.381339      2.335496
  H      -5.150991     -8.235603      4.924011
  H      -3.557387     -7.523512      5.231978
  H      -4.881559     -7.951799      2.488774
  H      -3.490448     -8.884128      3.091960
  H      -4.198274     -5.440312     -0.330365
  H      -5.246131     -6.067931      0.954197
  H      -2.191870     -6.328139      0.760612
  H      -3.338231     -7.677827      0.624313
  C      -3.189375     -3.479352      1.273467
  C      -2.820621     -2.885734      0.043634
  C      -2.101740     -1.701754      0.085590
  C      -1.771503     -1.114567      1.321970
  C      -2.124844     -1.785746      2.493496
  C      -1.759455     -1.247387      3.831914
  O      -1.716128     -1.889868      4.865824
  C      -1.461905      0.258940      3.897265
  O      -0.408127      0.801916      3.874800
  Br     -3.196126      1.209411      4.172825
  N      -2.772688     -2.963210      2.460608
  C      -6.272041     -5.967705      4.182506
  C      -7.402012     -6.666561      4.661602
  C      -8.661105     -6.146616      4.398360
  C      -8.785297     -4.960689      3.664278
  C      -7.629636     -4.376772      3.142224
  C      -7.789528     -3.178065      2.278852
  O      -8.780186     -2.473315      2.247694
  C      -6.695360     -2.849207      1.246040
  O      -6.488216     -3.446739      0.237519
  Br     -5.836956     -1.082941      1.626192
  N      -6.402448     -4.908619      3.337454
  C      -2.020036     -5.138810      5.879160
  C      -0.820242     -5.649549      6.438321
  C      -0.689581     -5.746915      7.816161
  C      -1.735040     -5.328603      8.641532
  C      -2.862740     -4.813657      8.004488
  C      -4.001248     -4.301500      8.811218
  O      -4.121421     -4.340741     10.016798
  C      -5.086868     -3.576245      7.992048
  O      -5.100012     -2.406641      7.736549
  Br     -6.606804     -4.755219      7.592212
  N      -3.025815     -4.727707      6.676356
  H      -3.129876     -3.325500     -0.905176
  H      -1.811035     -1.206932     -0.844506
  H      -1.227493     -0.171698      1.359819
  H      -7.275679     -7.558630      5.274245
  H      -9.550581     -6.647625      4.783521
  H      -9.753532     -4.509146      3.453158
  H       0.015475     -5.964646      5.814719
  H       0.227443     -6.149149      8.248316
  H      -1.690217     -5.383706      9.729571
  N      -4.673330     -3.186282      4.483631
  N      -5.302193     -2.141887      4.854112
  H      -5.355325     -1.923087      5.859338
  H      -5.612721     -1.463765      4.151767
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.785848501015
  N      -4.013205     -4.506920      1.561849
  C      -4.241475     -5.669358      0.738773
  C      -3.163309     -6.696547      1.106962
  N      -3.101963     -6.835797      2.579552
  C      -3.987223     -7.893816      3.106441
  C      -4.415615     -7.521971      4.529726
  N      -4.960900     -6.181640      4.466074
  Mo     -3.977707     -4.587026      3.619188
  N      -2.262239     -5.082048      4.516841
  C      -1.261097     -5.600040      3.572367
  C      -1.717153     -6.969157      3.097574
  H      -0.257603     -5.631722      4.013394
  H      -1.196860     -4.909160      2.718567
  H      -1.715014     -7.668466      3.944684
  H      -1.046610     -7.379033      2.325865
  H      -5.153389     -8.246094      4.906273
  H      -3.559952     -7.535851      5.220580
  H      -4.884680     -7.942843      2.472847
  H      -3.492632     -8.880032      3.067881
  H      -4.201398     -5.426310     -0.334608
  H      -5.249354     -6.059742      0.946255
  H      -2.192184     -6.317599      0.757314
  H      -3.337714     -7.669557      0.617598
  C      -3.187176     -3.472905      1.278224
  C      -2.812722     -2.875175      0.053983
  C      -2.089191     -1.694406      0.104330
  C      -1.758238     -1.114690      1.342352
  C      -2.115874     -1.791391      2.507954
  C      -1.750339     -1.266518      3.850164
  O      -1.701111     -1.918811      4.874977
  C      -1.430238      0.234810      3.924643
  O      -0.370086      0.765826      3.916013
  Br     -3.154269      1.211159      4.159785
  N      -2.768977     -2.964441      2.467714
  C      -6.274339     -5.973019      4.183054
  C      -7.402134     -6.661882      4.680056
  C      -8.661090     -6.141020      4.421143
  C      -8.786785     -4.960985      3.678059
  C      -7.632869     -4.383516      3.144128
  C      -7.796675     -3.192652      2.272767
  O      -8.792294     -2.494796      2.239033
  C      -6.720487     -2.882177      1.214973
  O      -6.553853     -3.483956      0.204891
  Br     -5.900109     -1.083161      1.526250
  N      -6.406424     -4.916655      3.333612
  C      -2.020033     -5.134149      5.880330
  C      -0.815611     -5.632169      6.442950
  C      -0.683518     -5.722948      7.821605
  C      -1.731518     -5.308601      8.643690
  C      -2.862777     -4.803482      8.004418
  C      -4.000881     -4.290970      8.808075
  O      -4.119331     -4.332400     10.015176
  C      -5.092782     -3.577206      7.986564
  O      -5.090816     -2.418471      7.693564
  Br     -6.623632     -4.759730      7.618141
  N      -3.028309     -4.723051      6.675452
  H      -3.121655     -3.308890     -0.896710
  H      -1.796282     -1.196151     -0.820659
  H      -1.211819     -0.173521      1.386677
  H      -7.273553     -7.547820      5.301172
  H      -9.548890     -6.635302      4.817514
  H      -9.755034     -4.508501      3.470340
  H       0.021937     -5.944485      5.822685
  H       0.237365     -6.113748      8.256242
  H      -1.686423     -5.358018      9.731000
  N      -4.677838     -3.197185      4.479915
  N      -5.304145     -2.152679      4.855843
  H      -5.357126     -1.939414      5.859526
  H      -5.621803     -1.475123      4.152326
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.785758838290
  N      -4.019734     -4.508478      1.550992
  C      -4.250042     -5.669321      0.724977
  C      -3.168509     -6.692281      1.094624
  N      -3.108694     -6.829368      2.567870
  C      -3.987712     -7.895511      3.084959
  C      -4.419599     -7.533059      4.510354
  N      -4.972424     -6.195799      4.455542
  Mo     -3.983429     -4.600870      3.606592
  N      -2.269515     -5.076371      4.509081
  C      -1.268102     -5.589824      3.562821
  C      -1.721325     -6.960549      3.084217
  H      -0.262552     -5.621350      3.997247
  H      -1.207813     -4.894366      2.712795
  H      -1.717951     -7.663019      3.928942
  H      -1.048621     -7.366931      2.311777
  H      -5.153399     -8.264843      4.880808
  H      -3.565105     -7.546674      5.202677
  H      -4.882172     -7.941485      2.446224
  H      -3.487193     -8.879054      3.040523
  H      -4.213850     -5.421485     -0.346897
  H      -5.257457     -6.061212      0.933137
  H      -2.195883     -6.311022      0.748655
  H      -3.338265     -7.668900      0.608307
  C      -3.191563     -3.472288      1.272823
  C      -2.809557     -2.871819      0.055284
  C      -2.079560     -1.695579      0.115642
  C      -1.748296     -1.121932      1.352835
  C      -2.112693     -1.801808      2.511506
  C      -1.751748     -1.296194      3.858376
  O      -1.712782     -1.958536      4.872299
  C      -1.388345      0.193948      3.950367
  O      -0.315218      0.697019      3.989549
  Br     -3.085876      1.222918      4.117297
  N      -2.771495     -2.969510      2.463416
  C      -6.284570     -5.991093      4.170108
  C      -7.407071     -6.666589      4.695063
  C      -8.666977     -6.148843      4.440319
  C      -8.797042     -4.974675      3.688961
  C      -7.645673     -4.401121      3.144361
  C      -7.802402     -3.206426      2.285524
  O      -8.788169     -2.493935      2.268533
  C      -6.711753     -2.880234      1.246412
  O      -6.522521     -3.476229      0.243240
  Br     -5.774974     -1.164008      1.680208
  N      -6.419769     -4.934818      3.320098
  C      -2.027303     -5.116056      5.875677
  C      -0.813060     -5.589576      6.443150
  C      -0.677405     -5.667456      7.823306
  C      -1.730621     -5.263735      8.640243
  C      -2.871915     -4.779750      7.998420
  C      -4.012979     -4.276978      8.796548
  O      -4.136464     -4.341395     10.004326
  C      -5.109285     -3.569835      7.976331
  O      -5.092722     -2.418862      7.670138
  Br     -6.661750     -4.751296      7.642755
  N      -3.040134     -4.709042      6.667824
  H      -3.117589     -3.300430     -0.896083
  H      -1.785050     -1.195407     -0.802837
  H      -1.199941     -0.182138      1.404018
  H      -7.274005     -7.543202      5.328480
  H      -9.551113     -6.635771      4.851315
  H      -9.765757     -4.519924      3.489788
  H       0.024746     -5.896424      5.825174
  H       0.252756     -6.034514      8.259391
  H      -1.684621     -5.303594      9.725810
  N      -4.698338     -3.211302      4.456090
  N      -5.324807     -2.166493      4.835757
  H      -5.381440     -1.955938      5.835459
  H      -5.652833     -1.492461      4.126417
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.786135304061
  N      -4.026523     -4.497219      1.551925
  C      -4.250375     -5.660097      0.726571
  C      -3.164373     -6.677172      1.095441
  N      -3.107801     -6.818439      2.569199
  C      -3.991060     -7.885891      3.081832
  C      -4.423903     -7.529642      4.507966
  N      -4.971763     -6.189405      4.457662
  Mo     -3.979511     -4.599866      3.607817
  N      -2.265707     -5.075898      4.513231
  C      -1.262774     -5.590001      3.569839
  C      -1.721555     -6.956627      3.087042
  H      -0.259576     -5.629302      4.009783
  H      -1.194910     -4.892383      2.722011
  H      -1.722672     -7.660314      3.930591
  H      -1.050948     -7.364933      2.314415
  H      -5.161394     -8.259893      4.873788
  H      -3.570049     -7.550192      5.201000
  H      -4.884911     -7.928072      2.442504
  H      -3.492011     -8.869618      3.033286
  H      -4.214064     -5.413651     -0.345768
  H      -5.255610     -6.056188      0.934904
  H      -2.194542     -6.287711      0.753622
  H      -3.325840     -7.652609      0.605579
  C      -3.191440     -3.467100      1.273675
  C      -2.812511     -2.863648      0.055379
  C      -2.075764     -1.691866      0.114723
  C      -1.735668     -1.124080      1.353076
  C      -2.096653     -1.805788      2.512540
  C      -1.725465     -1.302471      3.858820
  O      -1.709791     -1.960762      4.877461
  C      -1.383875      0.191900      3.956442
  O      -0.316014      0.704839      4.011572
  Br     -3.095314      1.188838      4.176976
  N      -2.762176     -2.970816      2.464242
  C      -6.286032     -5.978652      4.183059
  C      -7.407166     -6.647080      4.719601
  C      -8.667401     -6.126778      4.469816
  C      -8.799635     -4.962050      3.704195
  C      -7.650817     -4.398535      3.144324
  C      -7.814821     -3.225505      2.254902
  O      -8.802262     -2.515126      2.225277
  C      -6.742817     -2.936376      1.185986
  O      -6.556983     -3.580962      0.210033
  Br     -5.854440     -1.166848      1.488352
  N      -6.423492     -4.930769      3.324577
  C      -2.022764     -5.113455      5.877712
  C      -0.806859     -5.585446      6.440860
  C      -0.669928     -5.666723      7.820111
  C      -1.724929     -5.270259      8.639967
  C      -2.867851     -4.786923      8.000919
  C      -4.019133     -4.314234      8.805051
  O      -4.155619     -4.418184     10.007376
  C      -5.103942     -3.573446      7.999673
  O      -5.113336     -2.399183      7.792288
  Br     -6.639292     -4.744256      7.583583
  N      -3.036478     -4.712564      6.670880
  H      -3.128429     -3.286841     -0.896687
  H      -1.782483     -1.190022     -0.805363
  H      -1.181969     -0.187440      1.403880
  H      -7.272668     -7.518073      5.360281
  H      -9.550398     -6.607479      4.891586
  H      -9.769238     -4.510993      3.501056
  H       0.032138     -5.887399      5.819491
  H       0.260561     -6.035749      8.253682
  H      -1.679862     -5.318996      9.726203
  N      -4.686705     -3.204160      4.452134
  N      -5.304100     -2.154655      4.829384
  H      -5.356105     -1.940262      5.831454
  H      -5.637231     -1.483606      4.121152
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.785388482771
  N      -4.030277     -4.499613      1.549455
  C      -4.238779     -5.667880      0.727063
  C      -3.145154     -6.673983      1.098578
  N      -3.095296     -6.820401      2.573073
  C      -3.985210     -7.887755      3.081456
  C      -4.423772     -7.535079      4.505887
  N      -4.967590     -6.191568      4.455726
  Mo     -3.976589     -4.609094      3.607508
  N      -2.258644     -5.087563      4.521863
  C      -1.251831     -5.600105      3.582448
  C      -1.711397     -6.963606      3.095901
  H      -0.252265     -5.644382      4.030971
  H      -1.177297     -4.901389      2.736087
  H      -1.717527     -7.667033      3.939724
  H      -1.041086     -7.374808      2.325184
  H      -5.165382     -8.262098      4.868317
  H      -3.570801     -7.561235      5.200041
  H      -4.877080     -7.929518      2.439507
  H      -3.487272     -8.871572      3.034492
  H      -4.199095     -5.427337     -0.346984
  H      -5.240489     -6.071736      0.935329
  H      -2.180754     -6.269245      0.763719
  H      -3.290874     -7.647504      0.603534
  C      -3.190586     -3.474954      1.270294
  C      -2.823933     -2.864127      0.047245
  C      -2.082479     -1.694466      0.102915
  C      -1.730694     -1.133732      1.345093
  C      -2.085746     -1.817199      2.509347
  C      -1.707818     -1.305890      3.854925
  O      -1.697031     -1.956943      4.885954
  C      -1.380615      0.193954      3.947275
  O      -0.314031      0.711772      3.963163
  Br     -3.101045      1.193312      4.102776
  N      -2.753671     -2.984969      2.460745
  C      -6.286163     -5.981271      4.186868
  C      -7.403418     -6.660686      4.720321
  C      -8.668844     -6.147039      4.475247
  C      -8.809940     -4.978268      3.718011
  C      -7.666087     -4.405149      3.158990
  C      -7.838731     -3.210738      2.295527
  O      -8.823898     -2.498221      2.279199
  C      -6.747591     -2.874930      1.261433
  O      -6.563664     -3.459037      0.240932
  Br     -5.956569     -1.064529      1.592974
  N      -6.432303     -4.935002      3.330187
  C      -2.019628     -5.116848      5.882338
  C      -0.813021     -5.596937      6.455481
  C      -0.686874     -5.671460      7.835506
  C      -1.746058     -5.265908      8.650133
  C      -2.882558     -4.784936      7.999276
  C      -4.046845     -4.309840      8.790375
  O      -4.194842     -4.374142      9.992047
  C      -5.119540     -3.582095      7.961143
  O      -5.097054     -2.421563      7.665251
  Br     -6.586984     -4.781777      7.433341
  N      -3.034881     -4.714702      6.669695
  H      -3.150788     -3.282290     -0.906108
  H      -1.793644     -1.188158     -0.823302
  H      -1.172516     -0.199314      1.393515
  H      -7.263362     -7.531651      5.359881
  H      -9.548145     -6.635081      4.899085
  H      -9.783324     -4.529684      3.522677
  H       0.029920     -5.903124      5.836765
  H       0.238456     -6.046728      8.273960
  H      -1.708370     -5.308888      9.739362
  N      -4.670070     -3.202404      4.445016
  N      -5.280652     -2.150304      4.825627
  H      -5.331113     -1.931120      5.831992
  H      -5.607818     -1.483535      4.124583
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.786441824641
  N      -4.031021     -4.499125      1.544507
  C      -4.237760     -5.665138      0.717048
  C      -3.142661     -6.671335      1.087052
  N      -3.096628     -6.820488      2.561544
  C      -3.983494     -7.892809      3.063138
  C      -4.424533     -7.546987      4.488339
  N      -4.972316     -6.205398      4.443634
  Mo     -3.979869     -4.617849      3.600882
  N      -2.264394     -5.089804      4.515735
  C      -1.255302     -5.601334      3.576798
  C      -1.713749     -6.964183      3.086239
  H      -0.255755     -5.647604      4.025839
  H      -1.178289     -4.900834      2.731871
  H      -1.721548     -7.669543      3.928217
  H      -1.041459     -7.373187      2.315574
  H      -5.164722     -8.278390      4.845733
  H      -3.573119     -7.573270      5.184351
  H      -4.873801     -7.933800      2.419131
  H      -3.482137     -8.874706      3.012116
  H      -4.198610     -5.419120     -0.355679
  H      -5.239763     -6.071428      0.922087
  H      -2.176427     -6.264709      0.755714
  H      -3.285889     -7.645341      0.590072
  C      -3.191562     -3.471617      1.270975
  C      -2.819038     -2.857715      0.053249
  C      -2.079313     -1.687725      0.115453
  C      -1.731784     -1.130375      1.358716
  C      -2.090311     -1.818096      2.517668
  C      -1.717061     -1.313633      3.865125
  O      -1.679804     -1.975684      4.884896
  C      -1.350446      0.175908      3.959509
  O      -0.272302      0.668964      3.985670
  Br     -3.043957      1.210595      4.161023
  N      -2.757457     -2.984325      2.463897
  C      -6.290684     -5.997024      4.172615
  C      -7.406607     -6.677773      4.706567
  C      -8.672322     -6.164854      4.463640
  C      -8.814411     -4.993833      3.710038
  C      -7.671235     -4.418905      3.151448
  C      -7.841266     -3.219641      2.296061
  O      -8.830034     -2.511221      2.282264
  C      -6.757654     -2.889896      1.250799
  O      -6.586076     -3.475809      0.231587
  Br     -5.913370     -1.107375      1.605567
  N      -6.438250     -4.948580      3.317705
  C      -2.026345     -5.116757      5.878840
  C      -0.814969     -5.586590      6.451441
  C      -0.684981     -5.654994      7.831579
  C      -1.742890     -5.249455      8.645015
  C      -2.882755     -4.774451      7.995654
  C      -4.032472     -4.275398      8.789863
  O      -4.157972     -4.313907      9.996236
  C      -5.108243     -3.547197      7.961907
  O      -5.073916     -2.391837      7.656677
  Br     -6.706536     -4.666949      7.688159
  N      -3.042410     -4.711445      6.665733
  H      -3.141912     -3.273252     -0.901528
  H      -1.788139     -1.179640     -0.806052
  H      -1.174907     -0.195581      1.412875
  H      -7.264867     -7.549760      5.344352
  H      -9.550654     -6.653645      4.887588
  H      -9.787475     -4.544148      3.518553
  H       0.027539     -5.891081      5.833426
  H       0.243682     -6.021487      8.270502
  H      -1.700339     -5.282671      9.733422
  N      -4.685170     -3.215554      4.435858
  N      -5.296842     -2.165606      4.819602
  H      -5.342721     -1.949968      5.824342
  H      -5.635546     -1.498734      4.117484
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.785682524640
  N      -4.042047     -4.485793      1.541378
  C      -4.250913     -5.649393      0.711660
  C      -3.154838     -6.651593      1.082454
  N      -3.108762     -6.800329      2.557269
  C      -3.992940     -7.877345      3.051262
  C      -4.432552     -7.539664      4.479272
  N      -4.983042     -6.199456      4.444122
  Mo     -3.981175     -4.614358      3.597124
  N      -2.270036     -5.080440      4.516466
  C      -1.263006     -5.586091      3.575092
  C      -1.722793     -6.946927      3.077859
  H      -0.262165     -5.635995      4.017069
  H      -1.187770     -4.879388      2.735649
  H      -1.729022     -7.659136      3.914373
  H      -1.050813     -7.349388      2.303775
  H      -5.170277     -8.276214      4.832006
  H      -3.581402     -7.568897      5.175398
  H      -4.882637     -7.911021      2.405301
  H      -3.490449     -8.858877      2.992130
  H      -4.214664     -5.398301     -0.359415
  H      -5.252331     -6.055752      0.916199
  H      -2.187851     -6.244781      0.754707
  H      -3.295792     -7.627354      0.587500
  C      -3.198756     -3.458841      1.272188
  C      -2.825569     -2.842197      0.058293
  C      -2.078701     -1.677509      0.126968
  C      -1.724808     -1.127338      1.368215
  C      -2.082442     -1.819060      2.522411
  C      -1.704004     -1.333496      3.871606
  O      -1.692778     -1.999868      4.885369
  C      -1.329624      0.152661      3.984924
  O      -0.249451      0.635663      4.067348
  Br     -3.012452      1.185458      4.242953
  N      -2.754224     -2.980822      2.464296
  C      -6.299785     -5.986435      4.181726
  C      -7.412673     -6.648951      4.742510
  C      -8.677036     -6.131725      4.506653
  C      -8.819786     -4.973810      3.732384
  C      -7.677905     -4.416469      3.152585
  C      -7.840869     -3.248854      2.260267
  O      -8.833594     -2.547540      2.210128
  C      -6.777413     -2.991512      1.174393
  O      -6.587828     -3.673502      0.226052
  Br     -5.798900     -1.271013      1.473308
  N      -6.447835     -4.945261      3.319211
  C      -2.027767     -5.103608      5.881024
  C      -0.809428     -5.565988      6.449678
  C      -0.673594     -5.636619      7.829571
  C      -1.731278     -5.239120      8.645268
  C      -2.876904     -4.765592      8.002420
  C      -4.023872     -4.274759      8.801205
  O      -4.169036     -4.380836     10.002619
  C      -5.108175     -3.542496      7.989446
  O      -5.081071     -2.382252      7.716454
  Br     -6.640769     -4.714482      7.560607
  N      -3.042997     -4.702592      6.670533
  H      -3.153000     -3.251022     -0.895761
  H      -1.789864     -1.167287     -0.788886
  H      -1.164699     -0.194769      1.426385
  H      -7.268489     -7.513006      5.390619
  H      -9.553729     -6.607450      4.946121
  H      -9.792027     -4.523428      3.538825
  H       0.029484     -5.868814      5.830057
  H       0.260572     -5.994825      8.264683
  H      -1.686152     -5.275487      9.731448
  N      -4.689824     -3.214285      4.431635
  N      -5.300046     -2.164391      4.820934
  H      -5.347834     -1.950849      5.822438
  H      -5.644820     -1.494233      4.116177
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.786709741436
  N      -4.036702     -4.495188      1.536222
  C      -4.241393     -5.661189      0.707310
  C      -3.144084     -6.662003      1.080858
  N      -3.102965     -6.808059      2.556462
  C      -3.988907     -7.885213      3.048941
  C      -4.431603     -7.547944      4.475604
  N      -4.981653     -6.207261      4.439674
  Mo     -3.977716     -4.625652      3.592020
  N      -2.267063     -5.086804      4.515613
  C      -1.257404     -5.596295      3.577455
  C      -1.718668     -6.956770      3.080694
  H      -0.257847     -5.648757      4.023794
  H      -1.177009     -4.891474      2.736564
  H      -1.728726     -7.666818      3.918731
  H      -1.046139     -7.362861      2.308498
  H      -5.170797     -8.283957      4.826431
  H      -3.581706     -7.577721      5.173279
  H      -4.877314     -7.919989      2.401604
  H      -3.485927     -8.866167      2.990859
  H      -4.203179     -5.411690     -0.364289
  H      -5.243064     -6.069174      0.910148
  H      -2.176673     -6.252905      0.755030
  H      -3.281256     -7.639039      0.586883
  C      -3.190283     -3.470756      1.267521
  C      -2.813315     -2.855196      0.053865
  C      -2.065567     -1.690916      0.121851
  C      -1.714370     -1.139675      1.364105
  C      -2.074904     -1.830624      2.518606
  C      -1.697405     -1.340833      3.867438
  O      -1.690099     -2.002867      4.884703
  C      -1.331760      0.147799      3.977835
  O      -0.255116      0.642190      4.033874
  Br     -3.025955      1.184169      4.134577
  N      -2.748312     -2.991824      2.460390
  C      -6.300071     -5.995713      4.175914
  C      -7.410861     -6.663434      4.734986
  C      -8.677339     -6.150390      4.500703
  C      -8.823886     -4.988854      3.733266
  C      -7.684522     -4.424080      3.156070
  C      -7.855819     -3.239198      2.285640
  O      -8.845188     -2.531583      2.263497
  C      -6.764404     -2.910241      1.248053
  O      -6.568179     -3.513691      0.247885
  Br     -5.916435     -1.132137      1.611144
  N      -6.452215     -4.953765      3.313834
  C      -2.027090     -5.102136      5.881084
  C      -0.807469     -5.553558      6.454429
  C      -0.674353     -5.617859      7.834931
  C      -1.736572     -5.225656      8.646944
  C      -2.882296     -4.760784      7.999382
  C      -4.039088     -4.287612      8.794770
  O      -4.188023     -4.397428      9.995597
  C      -5.116142     -3.545110      7.981898
  O      -5.101321     -2.375396      7.748109
  Br     -6.656485     -4.704835      7.553147
  N      -3.045636     -4.701926      6.667428
  H      -3.139621     -3.264602     -0.900944
  H      -1.773737     -1.181760     -0.795165
  H      -1.153674     -0.207430      1.422646
  H      -7.263410     -7.527509      5.382339
  H      -9.552168     -6.630122      4.940251
  H      -9.797207     -4.538108      3.546661
  H       0.035585     -5.852319      5.837566
  H       0.260190     -5.970081      8.273621
  H      -1.695083     -5.261671      9.733939
  N      -4.690289     -3.220642      4.415270
  N      -5.299330     -2.168542      4.798316
  H      -5.345964     -1.949367      5.799521
  H      -5.646048     -1.506101      4.090059
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.786169199442
  N      -4.045101     -4.485194      1.538946
  C      -4.232910     -5.652302      0.706754
  C      -3.127179     -6.644607      1.076235
  N      -3.092314     -6.805366      2.551622
  C      -3.984466     -7.885468      3.035150
  C      -4.431418     -7.559268      4.462165
  N      -4.975717     -6.214606      4.432266
  Mo     -3.975567     -4.633722      3.594651
  N      -2.262169     -5.100307      4.520656
  C      -1.246889     -5.608415      3.587316
  C      -1.711797     -6.962503      3.081368
  H      -0.252730     -5.670508      4.045996
  H      -1.154838     -4.900434      2.750052
  H      -1.728475     -7.674602      3.917429
  H      -1.040439     -7.369878      2.309677
  H      -5.175515     -8.292996      4.805875
  H      -3.582466     -7.598071      5.160820
  H      -4.871761     -7.917849      2.386685
  H      -3.482041     -8.865785      2.972402
  H      -4.191833     -5.402811     -0.365298
  H      -5.230403     -6.070772      0.906803
  H      -2.165760     -6.218481      0.758485
  H      -3.249027     -7.616219      0.570856
  C      -3.195531     -3.463130      1.273137
  C      -2.830470     -2.834949      0.058577
  C      -2.080753     -1.671728      0.126537
  C      -1.717035     -1.133340      1.374892
  C      -2.069756     -1.832299      2.530317
  C      -1.680454     -1.340549      3.879270
  O      -1.645189     -2.008830      4.897810
  C      -1.292710      0.143302      3.982160
  O      -0.205277      0.615315      4.013583
  Br     -2.967347      1.196686      4.244503
  N      -2.745538     -2.994909      2.468388
  C      -6.299477     -6.000690      4.181017
  C      -7.406950     -6.676156      4.739364
  C      -8.677415     -6.165164      4.513684
  C      -8.832525     -5.002471      3.750022
  C      -7.698810     -4.434738      3.166025
  C      -7.881019     -3.245037      2.297780
  O      -8.869404     -2.536138      2.284985
  C      -6.814858     -2.938373      1.228086
  O      -6.659684     -3.544382      0.215264
  Br     -5.947037     -1.157430      1.534770
  N      -6.461181     -4.961354      3.319516
  C      -2.027227     -5.111332      5.882166
  C      -0.813934     -5.565473      6.461938
  C      -0.689638     -5.621259      7.842880
  C      -1.755425     -5.218831      8.649861
  C      -2.895636     -4.759403      7.990865
  C      -4.057244     -4.262293      8.770895
  O      -4.191130     -4.273938      9.975597
  C      -5.119759     -3.540048      7.920624
  O      -5.055762     -2.401341      7.555030
  Br     -6.719540     -4.648434      7.640420
  N      -3.047378     -4.705928      6.661052
  H      -3.166742     -3.235592     -0.899136
  H      -1.793990     -1.154119     -0.793836
  H      -1.152551     -0.203423      1.435123
  H      -7.254457     -7.540654      5.384855
  H      -9.548488     -6.649544      4.958291
  H      -9.809222     -4.555397      3.569074
  H       0.034838     -5.864890      5.847968
  H       0.240709     -5.976136      8.287507
  H      -1.717935     -5.243247      9.739686
  N      -4.677931     -3.224767      4.419229
  N      -5.274900     -2.170628      4.811857
  H      -5.313819     -1.956982      5.819996
  H      -5.622636     -1.504920      4.117400
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.787089978032
  N      -4.047436     -4.483202      1.534786
  C      -4.237210     -5.649558      0.701938
  C      -3.131873     -6.640466      1.074225
  N      -3.098347     -6.797771      2.549990
  C      -3.987944     -7.880290      3.030183
  C      -4.436114     -7.556418      4.457697
  N      -4.983579     -6.213516      4.430624
  Mo     -3.977047     -4.634121      3.590080
  N      -2.267043     -5.093986      4.520458
  C      -1.252147     -5.600103      3.586627
  C      -1.716451     -6.954490      3.078618
  H      -0.257134     -5.662949      4.041711
  H      -1.160904     -4.889960      2.751257
  H      -1.732357     -7.669168      3.912569
  H      -1.044022     -7.358813      2.306048
  H      -5.178448     -8.293498      4.798883
  H      -3.588327     -7.594558      5.157718
  H      -4.874009     -7.910732      2.379629
  H      -3.483671     -8.859889      2.965222
  H      -4.197003     -5.397742     -0.369239
  H      -5.235240     -6.067188      0.900856
  H      -2.168682     -6.216047      0.758262
  H      -3.253244     -7.614467      0.571980
  C      -3.195651     -3.461712      1.271440
  C      -2.826202     -2.834862      0.059573
  C      -2.073682     -1.673968      0.131079
  C      -1.710935     -1.136411      1.377552
  C      -2.066160     -1.835744      2.529935
  C      -1.678084     -1.352502      3.879501
  O      -1.656409     -2.021777      4.894298
  C      -1.284556      0.128917      3.991426
  O      -0.196885      0.600857      4.022128
  Br     -2.957226      1.194253      4.194336
  N      -2.743747     -2.995686      2.466278
  C      -6.305813     -5.999132      4.179779
  C      -7.411735     -6.666910      4.749179
  C      -8.681378     -6.154898      4.525486
  C      -8.836296     -4.996928      3.754313
  C      -7.702564     -4.435785      3.163363
  C      -7.878834     -3.256503      2.284420
  O      -8.866309     -2.546382      2.261145
  C      -6.805048     -2.959934      1.219234
  O      -6.638441     -3.580463      0.221249
  Br     -5.913659     -1.193687      1.534573
  N      -6.467232     -4.962526      3.314927
  C      -2.029378     -5.101615      5.884143
  C      -0.809654     -5.546895      6.460289
  C      -0.679673     -5.605504      7.840796
  C      -1.745502     -5.213810      8.650407
  C      -2.891043     -4.755976      7.998151
  C      -4.051674     -4.278937      8.788613
  O      -4.198346     -4.360316      9.990460
  C      -5.119245     -3.533991      7.965769
  O      -5.078327     -2.372342      7.688798
  Br     -6.686212     -4.665731      7.581192
  N      -3.050168     -4.702153      6.666575
  H      -3.161580     -3.234126     -0.897458
  H      -1.785777     -1.157373     -0.785524
  H      -1.145638     -0.207160      1.440092
  H      -7.257993     -7.528236      5.398701
  H      -9.551751     -6.633841      4.975660
  H      -9.812102     -4.548520      3.573404
  H       0.037240     -5.841634      5.844600
  H       0.255236     -5.953477      8.281886
  H      -1.705475     -5.243952      9.738539
  N      -4.687297     -3.225477      4.407836
  N      -5.287935     -2.170954      4.795323
  H      -5.331204     -1.953205      5.799446
  H      -5.640456     -1.509165      4.092905
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.786763903508
  N      -4.047412     -4.486308      1.525404
  C      -4.239143     -5.652835      0.692037
  C      -3.134983     -6.644244      1.067087
  N      -3.104034     -6.796287      2.543854
  C      -3.994405     -7.878900      3.020979
  C      -4.440225     -7.557489      4.449627
  N      -4.987266     -6.214573      4.427270
  Mo     -3.971713     -4.642411      3.580423
  N      -2.264540     -5.097245      4.515362
  C      -1.251272     -5.607415      3.581384
  C      -1.721221     -6.959625      3.070823
  H      -0.255901     -5.676654      4.034424
  H      -1.155804     -4.896358      2.747121
  H      -1.739778     -7.676338      3.902805
  H      -1.050394     -7.364819      2.296672
  H      -5.182483     -8.295754      4.789166
  H      -3.592058     -7.597916      5.148981
  H      -4.880564     -7.904730      2.370253
  H      -3.491398     -8.858865      2.952121
  H      -4.198947     -5.399349     -0.378643
  H      -5.238758     -6.068776      0.889428
  H      -2.169193     -6.222207      0.752401
  H      -3.256447     -7.621267      0.569058
  C      -3.190752     -3.467222      1.264134
  C      -2.819280     -2.840450      0.054217
  C      -2.061926     -1.682727      0.128035
  C      -1.696801     -1.147996      1.373460
  C      -2.052972     -1.848965      2.523788
  C      -1.661426     -1.374031      3.873955
  O      -1.659325     -2.041688      4.888586
  C      -1.288630      0.112411      3.995453
  O      -0.209498      0.591987      4.106074
  Br     -2.972600      1.140715      4.267047
  N      -2.734529     -3.005778      2.458316
  C      -6.310181     -5.998546      4.179695
  C      -7.412664     -6.660119      4.762515
  C      -8.683247     -6.148770      4.544258
  C      -8.841558     -4.994930      3.767564
  C      -7.710277     -4.438202      3.167223
  C      -7.886366     -3.263993      2.283787
  O      -8.874011     -2.554863      2.254097
  C      -6.788091     -2.944536      1.249655
  O      -6.593359     -3.551359      0.251077
  Br     -5.946887     -1.160283      1.600472
  N      -6.475870     -4.966124      3.309914
  C      -2.025206     -5.090934      5.881070
  C      -0.802179     -5.522180      6.463093
  C      -0.672220     -5.569594      7.844651
  C      -1.740808     -5.180050      8.649746
  C      -2.888173     -4.732923      7.993600
  C      -4.051009     -4.254850      8.777145
  O      -4.206464     -4.347483      9.978988
  C      -5.134093     -3.545870      7.942955
  O      -5.118337     -2.386379      7.660773
  Br     -6.674449     -4.721254      7.563348
  N      -3.047137     -4.688157      6.660632
  H      -3.157223     -3.236818     -0.902274
  H      -1.773868     -1.165901     -0.786399
  H      -1.129431     -0.220186      1.437841
  H      -7.254714     -7.517680      5.416194
  H      -9.551063     -6.623483      5.002901
  H      -9.817397     -4.545072      3.591497
  H       0.046341     -5.816788      5.851850
  H       0.265402     -5.905764      8.289224
  H      -1.702340     -5.203200      9.737403
  N      -4.686903     -3.231440      4.390662
  N      -5.287046     -2.176885      4.781338
  H      -5.324271     -1.955337      5.782211
  H      -5.648253     -1.521044      4.076134
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.787298058514
  N      -4.051559     -4.477151      1.528824
  C      -4.237448     -5.641920      0.691153
  C      -3.129948     -6.630319      1.063218
  N      -3.101528     -6.791392      2.539616
  C      -3.993392     -7.877072      3.009938
  C      -4.443180     -7.563126      4.438949
  N      -4.989565     -6.219485      4.421095
  Mo     -3.972571     -4.645489      3.582895
  N      -2.266024     -5.101659      4.519733
  C      -1.249823     -5.608494      3.587243
  C      -1.720172     -6.957373      3.069052
  H      -0.256778     -5.683064      4.044695
  H      -1.149194     -4.893529      2.756902
  H      -1.741080     -7.677518      3.898055
  H      -1.048427     -7.359909      2.294642
  H      -5.186682     -8.302448      4.773078
  H      -3.596354     -7.607376      5.139847
  H      -4.877978     -7.901049      2.357043
  H      -3.489221     -8.856200      2.937956
  H      -4.196623     -5.385259     -0.378822
  H      -5.235385     -6.062267      0.886411
  H      -2.166196     -6.201102      0.753425
  H      -3.245199     -7.604554      0.559158
  C      -3.192903     -3.458945      1.271466
  C      -2.824185     -2.825380      0.063545
  C      -2.064079     -1.669845      0.140565
  C      -1.693460     -1.143477      1.388744
  C      -2.047813     -1.849538      2.536837
  C      -1.650287     -1.380213      3.887448
  O      -1.649640     -2.050850      4.900680
  C      -1.259302      0.100699      4.013178
  O      -0.172799      0.572702      4.072241
  Br     -2.933634      1.163648      4.206946
  N      -2.732265     -3.004938      2.467373
  C      -6.314162     -6.002322      4.179917
  C      -7.413956     -6.665542      4.766236
  C      -8.686179     -6.155315      4.553387
  C      -8.849274     -5.001895      3.777196
  C      -7.721037     -4.444559      3.172219
  C      -7.900462     -3.272953      2.285314
  O      -8.890270     -2.566821      2.252488
  C      -6.815242     -2.974425      1.231251
  O      -6.625690     -3.605981      0.245539
  Br     -5.943526     -1.197734      1.546563
  N      -6.484592     -4.970149      3.311673
  C      -2.028046     -5.094170      5.884469
  C      -0.803786     -5.521005      6.465995
  C      -0.675006     -5.567970      7.847394
  C      -1.745601     -5.181412      8.652183
  C      -2.893408     -4.736769      7.994918
  C      -4.057396     -4.256985      8.776390
  O      -4.212645     -4.338712      9.977850
  C      -5.127847     -3.531644      7.939305
  O      -5.090204     -2.374555      7.645950
  Br     -6.692920     -4.675246      7.575800
  N      -3.051140     -4.692465      6.662662
  H      -3.166280     -3.215630     -0.894479
  H      -1.777544     -1.148564     -0.772795
  H      -1.123308     -0.217559      1.456501
  H      -7.252859     -7.523130      5.419034
  H      -9.551543     -6.631480      5.015583
  H      -9.826710     -4.554071      3.604041
  H       0.046362     -5.811339      5.853982
  H       0.263382     -5.901600      8.292138
  H      -1.707250     -5.203269      9.740182
  N      -4.687533     -3.234398      4.392049
  N      -5.282608     -2.179030      4.786307
  H      -5.319201     -1.961983      5.789858
  H      -5.646855     -1.520527      4.085705
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.787249922232
  N      -4.057816     -4.472724      1.521350
  C      -4.224170     -5.638379      0.680405
  C      -3.109169     -6.614275      1.056683
  N      -3.091985     -6.781709      2.533110
  C      -3.985906     -7.873606      2.990021
  C      -4.444874     -7.571762      4.418055
  N      -4.993463     -6.228263      4.406483
  Mo     -3.972520     -4.655883      3.575420
  N      -2.271151     -5.107827      4.526404
  C      -1.246011     -5.608142      3.601718
  C      -1.713620     -6.951865      3.070104
  H      -0.258736     -5.690447      4.069677
  H      -1.133855     -4.887155      2.777970
  H      -1.740105     -7.678266      3.893335
  H      -1.038079     -7.348359      2.296597
  H      -5.189361     -8.314591      4.741730
  H      -3.602064     -7.620560      5.123569
  H      -4.866526     -7.894416      2.331969
  H      -3.478832     -8.850580      2.912792
  H      -4.177986     -5.379128     -0.388724
  H      -5.218508     -6.069290      0.867298
  H      -2.148845     -6.171918      0.758137
  H      -3.207902     -7.587106      0.547920
  C      -3.196343     -3.455122      1.271291
  C      -2.832807     -2.812451      0.065528
  C      -2.071568     -1.658173      0.146764
  C      -1.695106     -1.141938      1.397892
  C      -2.044782     -1.855592      2.543555
  C      -1.643538     -1.389619      3.895025
  O      -1.607586     -2.071568      4.901686
  C      -1.197913      0.076997      4.013010
  O      -0.093011      0.508077      4.038895
  Br     -2.825788      1.194205      4.282436
  N      -2.729105     -3.011918      2.469001
  C      -6.321183     -6.011096      4.177042
  C      -7.413623     -6.676808      4.774508
  C      -8.689621     -6.169372      4.576446
  C      -8.863899     -5.017322      3.800886
  C      -7.743889     -4.461352      3.179615
  C      -7.935768     -3.289959      2.293430
  O      -8.922812     -2.579327      2.276483
  C      -6.874841     -3.005398      1.212249
  O      -6.739084     -3.619391      0.205310
  Br     -5.954482     -1.253926      1.519608
  N      -6.503698     -4.982823      3.307846
  C      -2.036814     -5.091890      5.890426
  C      -0.810537     -5.508473      6.474199
  C      -0.685145     -5.554711      7.855359
  C      -1.760761     -5.174668      8.658007
  C      -2.908605     -4.735177      7.998237
  C      -4.076076     -4.258134      8.778820
  O      -4.232163     -4.337141      9.979508
  C      -5.119432     -3.486246      7.949446
  O      -5.045578     -2.324901      7.674873
  Br     -6.695867     -4.583820      7.519589
  N      -3.063283     -4.694168      6.664899
  H      -3.179430     -3.195359     -0.894300
  H      -1.788038     -1.130266     -0.765052
  H      -1.124203     -0.216744      1.469698
  H      -7.242794     -7.532341      5.427570
  H      -9.548615     -6.645882      5.050544
  H      -9.843910     -4.570533      3.639180
  H       0.044436     -5.791994      5.864135
  H       0.254330     -5.882205      8.302487
  H      -1.725191     -5.196454      9.746744
  N      -4.692063     -3.244190      4.377724
  N      -5.285977     -2.187876      4.769626
  H      -5.326084     -1.968266      5.773905
  H      -5.655301     -1.533534      4.069787
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.787652328319
  N      -4.058649     -4.466600      1.519130
  C      -4.224721     -5.631072      0.675204
  C      -3.109192     -6.607063      1.050407
  N      -3.093464     -6.778452      2.527002
  C      -3.989970     -7.870440      2.979665
  C      -4.451294     -7.571874      4.407766
  N      -4.998415     -6.227642      4.398808
  Mo     -3.969284     -4.659244      3.572148
  N      -2.269619     -5.111655      4.526717
  C      -1.244285     -5.612966      3.602340
  C      -1.715698     -6.953308      3.064530
  H      -0.258496     -5.703309      4.071875
  H      -1.125960     -4.889052      2.781959
  H      -1.744874     -7.682930      3.884863
  H      -1.040251     -7.348767      2.290195
  H      -5.196987     -8.314858      4.728298
  H      -3.609224     -7.623466      5.114089
  H      -4.869232     -7.888375      2.319582
  H      -3.483495     -8.847693      2.901163
  H      -4.178542     -5.369357     -0.393347
  H      -5.219218     -6.062509      0.861085
  H      -2.148669     -6.162338      0.754900
  H      -3.205760     -7.579309      0.539825
  C      -3.192742     -3.452169      1.271587
  C      -2.831666     -2.805447      0.067389
  C      -2.063713     -1.655746      0.150369
  C      -1.679169     -1.147387      1.402250
  C      -2.027837     -1.864139      2.546199
  C      -1.617614     -1.406994      3.897307
  O      -1.605949     -2.086445      4.906120
  C      -1.175623      0.059480      4.025628
  O      -0.071669      0.492017      4.061759
  Br     -2.807405      1.176493      4.269718
  N      -2.718273     -3.016853      2.469339
  C      -6.328004     -6.008624      4.176959
  C      -7.415871     -6.673089      4.784391
  C      -8.694030     -6.168030      4.593144
  C      -8.874969     -5.018909      3.814758
  C      -7.758899     -4.463773      3.185858
  C      -7.951661     -3.297673      2.294025
  O      -8.940296     -2.589954      2.267191
  C      -6.879486     -3.015420      1.222397
  O      -6.717715     -3.647395      0.230723
  Br     -5.979585     -1.250412      1.517199
  N      -6.517398     -4.982802      3.306982
  C      -2.034293     -5.085365      5.890865
  C      -0.805203     -5.490474      6.477196
  C      -0.679697     -5.528254      7.858708
  C      -1.757929     -5.152276      8.659300
  C      -2.908466     -4.722762      7.997240
  C      -4.078508     -4.247472      8.774155
  O      -4.241524     -4.330655      9.973659
  C      -5.138557     -3.511401      7.933638
  O      -5.087042     -2.353577      7.639951
  Br     -6.708139     -4.637761      7.553624
  N      -3.062228     -4.687011      6.663782
  H      -3.185203     -3.182237     -0.892316
  H      -1.781972     -1.125230     -0.760260
  H      -1.103372     -0.225372      1.476163
  H      -7.239977     -7.526738      5.438652
  H      -9.549214     -6.644529      5.073980
  H      -9.856646     -4.574028      3.657368
  H       0.051217     -5.770177      5.868100
  H       0.262494     -5.846133      8.306972
  H      -1.722417     -5.168758      9.747940
  N      -4.689641     -3.243923      4.366872
  N      -5.278834     -2.186011      4.761856
  H      -5.311903     -1.964052      5.765884
  H      -5.657105     -1.535360      4.063113
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.787935702872
  N      -4.057708     -4.456936      1.514221
  C      -4.221716     -5.616914      0.661491
  C      -3.106417     -6.594558      1.034935
  N      -3.095278     -6.773370      2.511538
  C      -3.995443     -7.866599      2.954175
  C      -4.461140     -7.575766      4.382268
  N      -5.008899     -6.231966      4.378796
  Mo     -3.963620     -4.668685      3.564936
  N      -2.270289     -5.124207      4.528861
  C      -1.242942     -5.625074      3.605732
  C      -1.719418     -6.957438      3.051394
  H      -0.260682     -5.731488      4.079539
  H      -1.110922     -4.893819      2.793676
  H      -1.754202     -7.696121      3.863207
  H      -1.042163     -7.346796      2.275121
  H      -5.207221     -8.321312      4.696291
  H      -3.620736     -7.630684      5.090442
  H      -4.872096     -7.878483      2.290614
  H      -3.489764     -8.843867      2.871836
  H      -4.173192     -5.347151     -0.404946
  H      -5.217333     -6.049474      0.841055
  H      -2.143952     -6.147849      0.745792
  H      -3.200743     -7.565807      0.521001
  C      -3.186420     -3.445550      1.275242
  C      -2.830636     -2.788734      0.075678
  C      -2.054527     -1.645081      0.164790
  C      -1.658276     -1.152325      1.418518
  C      -2.002950     -1.878509      2.557357
  C      -1.579757     -1.437779      3.908302
  O      -1.595262     -2.116641      4.916713
  C      -1.136636      0.026609      4.052221
  O      -0.032175      0.455954      4.108332
  Br     -2.765788      1.146991      4.288493
  N      -2.700476     -3.026687      2.474027
  C      -6.342371     -6.012085      4.171950
  C      -7.419711     -6.680021      4.794585
  C      -8.703305     -6.182905      4.617702
  C      -8.900326     -5.038669      3.835784
  C      -7.793449     -4.481456      3.192523
  C      -7.992911     -3.329303      2.285562
  O      -8.985827     -2.629258      2.240588
  C      -6.897915     -3.044357      1.235621
  O      -6.685985     -3.701667      0.271354
  Br     -6.043232     -1.254693      1.518124
  N      -6.548366     -4.990746      3.301662
  C      -2.034167     -5.081896      5.894047
  C      -0.800860     -5.468237      6.485168
  C      -0.676560     -5.495331      7.867286
  C      -1.758789     -5.124941      8.663755
  C      -2.910988     -4.705933      7.998120
  C      -4.081016     -4.223500      8.768428
  O      -4.242869     -4.293718      9.969744
  C      -5.126863     -3.473112      7.921966
  O      -5.044729     -2.321525      7.613486
  Br     -6.723342     -4.566880      7.553932
  N      -3.064003     -4.679395      6.663972
  H      -3.195008     -3.153363     -0.884241
  H      -1.776968     -1.107083     -0.741642
  H      -1.077175     -0.234168      1.498558
  H      -7.231149     -7.531939      5.447745
  H      -9.549946     -6.663041      5.109546
  H      -9.886134     -4.600549      3.686212
  H       0.058462     -5.742544      5.879031
  H       0.268889     -5.799202      8.318396
  H      -1.724517     -5.134310      9.752195
  N      -4.692025     -3.252638      4.350005
  N      -5.278602     -2.195725      4.752235
  H      -5.302993     -1.972852      5.754911
  H      -5.675502     -1.551950      4.055983
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.788430041079
  N      -4.052787     -4.445115      1.507645
  C      -4.210440     -5.602339      0.648318
  C      -3.094072     -6.577915      1.022868
  N      -3.088420     -6.764256      2.499318
  C      -3.994330     -7.856966      2.933112
  C      -4.470096     -7.569248      4.358368
  N      -5.019327     -6.225839      4.353514
  Mo     -3.955236     -4.670615      3.556590
  N      -2.269671     -5.131449      4.535720
  C      -1.237643     -5.629265      3.616884
  C      -1.715549     -6.953926      3.045033
  H      -0.261075     -5.751182      4.098462
  H      -1.090393     -4.890287      2.814320
  H      -1.755819     -7.701815      3.848253
  H      -1.033705     -7.335467      2.268987
  H      -5.216749     -8.316402      4.666799
  H      -3.632943     -7.624533      5.070663
  H      -4.866362     -7.865450      2.263367
  H      -3.489333     -8.834817      2.852918
  H      -4.157581     -5.327393     -0.416557
  H      -5.205811     -6.037623      0.821361
  H      -2.131601     -6.127059      0.740941
  H      -3.183533     -7.547627      0.505731
  C      -3.176914     -3.437537      1.275560
  C      -2.833143     -2.770378      0.077560
  C      -2.047078     -1.633699      0.168468
  C      -1.632610     -1.157721      1.423241
  C      -1.970049     -1.891230      2.560150
  C      -1.529815     -1.462961      3.908700
  O      -1.556506     -2.142141      4.917980
  C      -1.054687     -0.009220      4.058317
  O       0.060615      0.392271      4.108330
  Br     -2.652595      1.148574      4.320342
  N      -2.675492     -3.035815      2.473717
  C      -6.358117     -6.007598      4.167129
  C      -7.420131     -6.683701      4.808253
  C      -8.711860     -6.199455      4.651788
  C      -8.933067     -5.059886      3.869561
  C      -7.840399     -4.496958      3.207380
  C      -8.051886     -3.350936      2.296042
  O      -9.046537     -2.654966      2.245132
  C      -6.952736     -3.078825      1.245276
  O      -6.738851     -3.747325      0.288408
  Br     -6.094634     -1.288749      1.508528
  N      -6.588587     -4.991286      3.299776
  C      -2.034676     -5.072596      5.900050
  C      -0.799865     -5.444064      6.497510
  C      -0.680201     -5.461070      7.880125
  C      -1.768488     -5.096639      8.671477
  C      -2.921534     -4.688970      7.999928
  C      -4.097149     -4.206099      8.761868
  O      -4.273979     -4.282412      9.960372
  C      -5.150819     -3.484559      7.901103
  O      -5.088848     -2.332084      7.588135
  Br     -6.733075     -4.602123      7.551579
  N      -3.067937     -4.668932      6.665177
  H      -3.213679     -3.122740     -0.880884
  H      -1.776876     -1.088029     -0.736213
  H      -1.044028     -0.244508      1.506073
  H      -7.213418     -7.533101      5.459364
  H      -9.545542     -6.686599      5.158770
  H      -9.925149     -4.630558      3.734551
  H       0.063230     -5.713232      5.894392
  H       0.267297     -5.752774      8.334921
  H      -1.738087     -5.100599      9.760196
  N      -4.688896     -3.250892      4.327798
  N      -5.273096     -2.193410      4.733064
  H      -5.286772     -1.962066      5.734794
  H      -5.689888     -1.560921      4.039539
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.789171162303
  N      -4.044169     -4.430832      1.501002
  C      -4.194426     -5.585761      0.636566
  C      -3.077483     -6.558790      1.013945
  N      -3.078829     -6.747971      2.489923
  C      -3.991333     -7.838882      2.914630
  C      -4.478990     -7.551119      4.335210
  N      -5.029361     -6.207589      4.325224
  Mo     -3.943261     -4.664400      3.547988
  N      -2.268671     -5.133259      4.544741
  C      -1.230413     -5.627295      3.632321
  C      -1.709722     -6.943622      3.042840
  H      -0.261103     -5.764337      4.124257
  H      -1.066845     -4.880870      2.839653
  H      -1.756000     -7.700184      3.837670
  H      -1.022812     -7.317340      2.267731
  H      -5.226823     -8.298968      4.638320
  H      -3.646359     -7.604994      5.053251
  H      -4.858112     -7.844653      2.238151
  H      -3.487832     -8.817789      2.838528
  H      -4.134985     -5.307138     -0.426936
  H      -5.189484     -6.023781      0.801757
  H      -2.114505     -6.106581      0.737336
  H      -3.163798     -7.527827      0.495628
  C      -3.162833     -3.426360      1.275660
  C      -2.832061     -2.750312      0.078362
  C      -2.035744     -1.620758      0.169072
  C      -1.601205     -1.161636      1.423903
  C      -1.930835     -1.901365      2.559538
  C      -1.470777     -1.484417      3.904537
  O      -1.490576     -2.168799      4.911907
  C      -0.955249     -0.044002      4.052772
  O       0.172592      0.324026      4.082402
  Br     -2.510566      1.155408      4.369251
  N      -2.645823     -3.041566      2.472280
  C      -6.374887     -5.996338      4.162552
  C      -7.416490     -6.685808      4.824055
  C      -8.719327     -6.224046      4.687640
  C      -8.974091     -5.093984      3.901992
  C      -7.899898     -4.519883      3.219189
  C      -8.131554     -3.382423      2.300838
  O      -9.131404     -2.695897      2.246227
  C      -7.032502     -3.120821      1.244833
  O      -6.824144     -3.793196      0.288908
  Br     -6.169711     -1.331338      1.492973
  N      -6.638672     -4.988725      3.298124
  C      -2.037025     -5.064636      5.908033
  C      -0.803914     -5.430312      6.511710
  C      -0.689608     -5.442812      7.894542
  C      -1.782482     -5.080700      8.680727
  C      -2.933537     -4.677859      8.003069
  C      -4.113814     -4.195971      8.760151
  O      -4.298983     -4.276171      9.956907
  C      -5.172870     -3.491286      7.892885
  O      -5.124991     -2.337236      7.580130
  Br     -6.740439     -4.625861      7.543853
  N      -3.073216     -4.660273      6.667571
  H      -3.230161     -3.090669     -0.877456
  H      -1.773024     -1.067627     -0.733964
  H      -1.003728     -0.254295      1.507775
  H      -7.185682     -7.529721      5.474351
  H      -9.535497     -6.722719      5.211811
  H      -9.975286     -4.681401      3.780929
  H       0.063066     -5.697581      5.912693
  H       0.257242     -5.729639      8.353786
  H      -1.757178     -5.083273      9.769801
  N      -4.686688     -3.243711      4.305266
  N      -5.274073     -2.187003      4.709011
  H      -5.279609     -1.945402      5.708845
  H      -5.716461     -1.572722      4.016763
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.790122195443
  N      -4.031475     -4.413424      1.497023
  C      -4.176575     -5.565314      0.628231
  C      -3.059239     -6.537580      1.006506
  N      -3.067310     -6.727670      2.481516
  C      -3.988720     -7.813941      2.896738
  C      -4.488130     -7.522902      4.311411
  N      -5.037193     -6.177256      4.295028
  Mo     -3.928184     -4.648996      3.541170
  N      -2.266525     -5.129499      4.553209
  C      -1.222206     -5.621184      3.647197
  C      -1.703092     -6.930329      3.043078
  H      -0.260163     -5.769802      4.149773
  H      -1.044988     -4.869251      2.862661
  H      -1.756321     -7.692771      3.831909
  H      -1.011334     -7.299013      2.270190
  H      -5.238933     -8.269343      4.609424
  H      -3.660939     -7.575792      5.036116
  H      -4.850049     -7.815834      2.213536
  H      -3.489468     -8.795252      2.825624
  H      -4.110786     -5.283608     -0.434027
  H      -5.171312     -6.005474      0.786544
  H      -2.095181     -6.086964      0.732256
  H      -3.145586     -7.505657      0.486657
  C      -3.143740     -3.410773      1.277825
  C      -2.823087     -2.728349      0.081283
  C      -2.015896     -1.606453      0.170745
  C      -1.561524     -1.163672      1.424820
  C      -1.885492     -1.908051      2.558833
  C      -1.403359     -1.503790      3.900015
  O      -1.405159     -2.199084      4.900682
  C      -0.849001     -0.077127      4.043195
  O       0.289210      0.260324      4.044799
  Br     -2.360432      1.157359      4.421401
  N      -2.613161     -3.041480      2.472581
  C      -6.390944     -5.980195      4.157594
  C      -7.406541     -6.689541      4.839779
  C      -8.723182     -6.261456      4.721874
  C      -9.021473     -5.146379      3.930691
  C      -7.969952     -4.553154      3.228640
  C      -8.228543     -3.425916      2.302261
  O      -9.236677     -2.753532      2.248063
  C      -7.132450     -3.171776      1.237964
  O      -6.933145     -3.842798      0.279356
  Br     -6.265486     -1.381545      1.474512
  N      -6.696917     -4.983790      3.298099
  C      -2.040666     -5.060406      5.916323
  C      -0.812920     -5.431174      6.526451
  C      -0.705352     -5.445096      7.909595
  C      -1.800879     -5.078312      8.689880
  C      -2.945610     -4.670352      8.004975
  C      -4.127353     -4.183704      8.758701
  O      -4.316503     -4.265230      9.954677
  C      -5.180991     -3.470929      7.891246
  O      -5.127702     -2.315977      7.581939
  Br     -6.746989     -4.599163      7.524307
  N      -3.078810     -4.652109      6.669108
  H      -3.237345     -3.057791     -0.871511
  H      -1.758348     -1.047052     -0.730225
  H      -0.952966     -0.263744      1.508581
  H      -7.146295     -7.525080      5.489801
  H      -9.516722     -6.777789      5.263599
  H     -10.034860     -4.760973      3.821755
  H       0.057648     -5.701945      5.933417
  H       0.237214     -5.736446      8.374791
  H      -1.781679     -5.081208      9.779196
  N      -4.687906     -3.232250      4.286841
  N      -5.285032     -2.178930      4.686118
  H      -5.288055     -1.932148      5.684439
  H      -5.760246     -1.589266      3.995158
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.791088172778
  N      -4.018540     -4.396320      1.492067
  C      -4.156864     -5.545332      0.619073
  C      -3.038140     -6.515583      0.998373
  N      -3.054401     -6.706806      2.472300
  C      -3.986305     -7.787493      2.876367
  C      -4.498051     -7.493629      4.284677
  N      -5.044466     -6.144411      4.263605
  Mo     -3.911942     -4.632643      3.533354
  N      -2.264346     -5.126330      4.560022
  C      -1.213913     -5.615710      3.660114
  C      -1.695608     -6.918506      3.042541
  H      -0.258122     -5.772490      4.171695
  H      -1.026322     -4.858954      2.882799
  H      -1.756759     -7.686056      3.825868
  H      -0.999525     -7.283509      2.271971
  H      -5.253086     -8.237934      4.575913
  H      -3.677402     -7.547504      5.016929
  H      -4.841201     -7.783463      2.185357
  H      -3.492763     -8.771827      2.809439
  H      -4.085202     -5.260413     -0.441963
  H      -5.150820     -5.988878      0.770492
  H      -2.073194     -6.064996      0.727784
  H      -3.122408     -7.482568      0.475992
  C      -3.122883     -3.395619      1.279082
  C      -2.808014     -2.708868      0.083948
  C      -1.989400     -1.595360      0.172909
  C      -1.518386     -1.167228      1.425927
  C      -1.839153     -1.915330      2.557809
  C      -1.338271     -1.524431      3.896421
  O      -1.329212     -2.229865      4.889558
  C      -0.758913     -0.107473      4.037633
  O       0.384956      0.210985      4.014584
  Br     -2.239469      1.146457      4.461293
  N      -2.579933     -3.041072      2.472207
  C      -6.406694     -5.961300      4.153601
  C      -7.394034     -6.689616      4.858050
  C      -8.723578     -6.296623      4.760177
  C      -9.067033     -5.199299      3.963211
  C      -8.039839     -4.585935      3.242215
  C      -8.327103     -3.472867      2.305384
  O      -9.345892     -2.818614      2.248967
  C      -7.231317     -3.219299      1.237887
  O      -7.026790     -3.892178      0.282485
  Br     -6.369545     -1.423520      1.466412
  N      -6.755773     -4.975871      3.301341
  C      -2.045100     -5.059942      5.923933
  C      -0.823566     -5.439358      6.540577
  C      -0.723694     -5.456330      7.924292
  C      -1.821440     -5.082241      8.698262
  C      -2.958417     -4.665772      8.005867
  C      -4.140176     -4.170024      8.754460
  O      -4.331708     -4.246984      9.950437
  C      -5.179453     -3.437023      7.886136
  O      -5.106134     -2.283360      7.577202
  Br     -6.756419     -4.542854      7.500467
  N      -3.084448     -4.645681      6.669430
  H      -3.235390     -3.028358     -0.866291
  H      -1.734367     -1.031038     -0.725468
  H      -0.898892     -0.274829      1.509626
  H      -7.104046     -7.515645      5.507605
  H      -9.492533     -6.830510      5.320110
  H     -10.092470     -4.843970      3.866185
  H       0.050057     -5.716019      5.954541
  H       0.213352     -5.754980      8.395980
  H      -1.808856     -5.085513      9.787614
  N      -4.689417     -3.222077      4.269617
  N      -5.298344     -2.173008      4.663649
  H      -5.301829     -1.923673      5.660922
  H      -5.810085     -1.611635      3.974913
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.792044347641
  N      -4.006495     -4.379664      1.487096
  C      -4.136708     -5.525906      0.609198
  C      -3.015985     -6.494076      0.989383
  N      -3.040748     -6.688648      2.462310
  C      -3.984268     -7.762734      2.855123
  C      -4.508993     -7.465898      4.256614
  N      -5.052170     -6.112387      4.231254
  Mo     -3.896254     -4.616161      3.525911
  N      -2.261798     -5.124709      4.565220
  C      -1.205975     -5.612670      3.670050
  C      -1.687653     -6.910573      3.041014
  H      -0.254523     -5.773532      4.188118
  H      -1.012090     -4.852466      2.897937
  H      -1.757239     -7.682284      3.819599
  H      -0.987957     -7.273645      2.272792
  H      -5.268980     -8.207530      4.540233
  H      -3.695725     -7.521396      4.997073
  H      -4.831600     -7.751987      2.155151
  H      -3.497376     -8.750540      2.792922
  H      -4.060070     -5.237085     -0.450548
  H      -5.129630     -5.973809      0.753749
  H      -2.050407     -6.041305      0.724010
  H      -3.096094     -7.459490      0.462890
  C      -3.103095     -3.380987      1.279248
  C      -2.789691     -2.692173      0.085891
  C      -1.959809     -1.587197      0.174821
  C      -1.475964     -1.170972      1.426617
  C      -1.796195     -1.921408      2.556356
  C      -1.280585     -1.544006      3.893914
  O      -1.270001     -2.257544      4.880087
  C      -0.686626     -0.133626      4.037694
  O       0.459769      0.174682      3.996527
  Br     -2.149363      1.129072      4.488345
  N      -2.549351     -3.039295      2.470962
  C      -6.422064     -5.941283      4.150644
  C      -7.380704     -6.686994      4.876710
  C      -8.721398     -6.328335      4.798492
  C      -9.107896     -5.249950      3.996333
  C      -8.104960     -4.616180      3.258973
  C      -8.419817     -3.521090      2.309419
  O      -9.450142     -2.886762      2.247207
  C      -7.320843     -3.262750      1.244462
  O      -7.101620     -3.938884      0.295558
  Br     -6.474367     -1.455980      1.465983
  N      -6.810835     -4.965221      3.307920
  C      -2.049525     -5.063195      5.931096
  C      -0.834533     -5.453825      6.553942
  C      -0.743069     -5.474301      7.938407
  C      -1.842139     -5.090609      8.706325
  C      -2.970759     -4.662618      8.007305
  C      -4.149909     -4.151808      8.749259
  O      -4.344275     -4.220520      9.945349
  C      -5.168198     -3.393044      7.877530
  O      -5.065123     -2.243885      7.562954
  Br     -6.766712     -4.465752      7.481144
  N      -3.089429     -4.640411      6.670220
  H      -3.226744     -3.003325     -0.862506
  H      -1.704809     -1.019907     -0.721157
  H      -0.846245     -0.285789      1.510197
  H      -7.063369     -7.503510      5.525354
  H      -9.465763     -6.878838      5.375298
  H     -10.144362     -4.925798      3.909659
  H       0.040790     -5.738469      5.974656
  H       0.187863     -5.782227      8.416151
  H      -1.835518     -5.093382      9.795552
  N      -4.691113     -3.212835      4.255004
  N      -5.312014     -2.168502      4.644238
  H      -5.319382     -1.920942      5.641437
  H      -5.860400     -1.636238      3.959262
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.792962382488
  N      -3.998495     -4.365618      1.480876
  C      -4.117031     -5.510411      0.598428
  C      -2.993014     -6.473517      0.981787
  N      -3.027310     -6.671964      2.453931
  C      -3.981050     -7.740916      2.835594
  C      -4.519889     -7.442498      4.230101
  N      -5.061394     -6.085720      4.199949
  Mo     -3.882159     -4.603024      3.518532
  N      -2.258992     -5.124750      4.570696
  C      -1.197962     -5.610785      3.680143
  C      -1.679379     -6.904021      3.040360
  H      -0.249755     -5.774204      4.203114
  H      -0.999461     -4.847575      2.912346
  H      -1.757270     -7.680102      3.813871
  H      -0.976704     -7.265464      2.274048
  H      -5.283967     -8.182640      4.505150
  H      -3.714474     -7.498698      4.979203
  H      -4.819933     -7.724671      2.125833
  H      -3.499150     -8.731378      2.778518
  H      -4.035593     -5.217827     -0.460008
  H      -5.108119     -5.964584      0.735462
  H      -2.027814     -6.014922      0.724057
  H      -3.064653     -7.437797      0.451571
  C      -3.088484     -3.369290      1.276288
  C      -2.775499     -2.679840      0.084134
  C      -1.935490     -1.582556      0.172517
  C      -1.441017     -1.175396      1.422799
  C      -1.760796     -1.927282      2.551265
  C      -1.232925     -1.562034      3.888033
  O      -1.226380     -2.280790      4.869441
  C      -0.627311     -0.157416      4.035891
  O       0.520693      0.142854      3.980036
  Br     -2.076387      1.111611      4.506795
  N      -2.524207     -3.038442      2.466086
  C      -6.436906     -5.921718      4.150004
  C      -7.369767     -6.679805      4.896548
  C      -8.718940     -6.350034      4.836166
  C      -9.141280     -5.289635      4.028847
  C      -8.159770     -4.638562      3.278310
  C      -8.497335     -3.562370      2.315679
  O      -9.541227     -2.952860      2.238032
  C      -7.389441     -3.291668      1.262103
  O      -7.141834     -3.971490      0.323351
  Br     -6.573070     -1.468380      1.481700
  N      -6.857485     -4.952739      3.317082
  C      -2.053575     -5.067102      5.938273
  C      -0.844389     -5.467703      6.566957
  C      -0.761081     -5.489854      7.952065
  C      -1.861271     -5.097427      8.714293
  C      -2.982821     -4.660238      8.009545
  C      -4.160504     -4.136299      8.743422
  O      -4.358461     -4.193907      9.939489
  C      -5.163075     -3.365491      7.863333
  O      -5.040761     -2.221963      7.537623
  Br     -6.778392     -4.418057      7.471945
  N      -3.093675     -4.636426      6.671660
  H      -3.220629     -2.984064     -0.862609
  H      -1.680395     -1.013782     -0.722059
  H      -0.802774     -0.296292      1.505730
  H      -7.030081     -7.487343      5.544860
  H      -9.441755     -6.912967      5.428114
  H     -10.186394     -4.992516      3.950683
  H       0.031644     -5.759908      5.993093
  H       0.164593     -5.805607      8.434867
  H      -1.860079     -5.099373      9.803397
  N      -4.690904     -3.205011      4.240536
  N      -5.321122     -2.164459      4.626035
  H      -5.330218     -1.917417      5.623164
  H      -5.904485     -1.660966      3.946851
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.793873032164
  N      -3.993560     -4.355449      1.476058
  C      -4.098756     -5.499490      0.588807
  C      -2.970453     -6.456556      0.975859
  N      -3.014030     -6.660784      2.447336
  C      -3.976783     -7.725676      2.818081
  C      -4.530204     -7.426742      4.205438
  N      -5.070363     -6.067356      4.170215
  Mo     -3.869171     -4.593391      3.514161
  N      -2.253576     -5.127996      4.576153
  C      -1.189107     -5.613428      3.688099
  C      -1.670625     -6.903388      3.040530
  H      -0.241582     -5.775421      4.212754
  H      -0.990454     -4.849179      2.921426
  H      -1.756831     -7.682704      3.809955
  H      -0.966521     -7.265353      2.275571
  H      -5.298394     -8.165890      4.470695
  H      -3.733227     -7.483460      4.963623
  H      -4.806453     -7.705129      2.097968
  H      -3.498799     -8.718262      2.766549
  H      -4.013701     -5.202599     -0.468209
  H      -5.087630     -5.961094      0.718478
  H      -2.006476     -5.989070      0.727233
  H      -3.030563     -7.419671      0.441519
  C      -3.079377     -3.361246      1.271130
  C      -2.762880     -2.674456      0.079467
  C      -1.915433     -1.582741      0.166872
  C      -1.415832     -1.178818      1.415702
  C      -1.736937     -1.930294      2.543808
  C      -1.201816     -1.574245      3.880918
  O      -1.207174     -2.294098      4.860374
  C      -0.600190     -0.169475      4.036772
  O       0.546120      0.135787      3.976697
  Br     -2.055473      1.090951      4.509989
  N      -2.507443     -3.036283      2.458906
  C      -6.448057     -5.905082      4.150406
  C      -7.359872     -6.670819      4.914535
  C      -8.714682     -6.362772      4.866973
  C      -9.162486     -5.317254      4.054661
  C      -8.197885     -4.651597      3.296149
  C      -8.553690     -3.592411      2.322467
  O      -9.609834     -3.006149      2.229857
  C      -7.439896     -3.304620      1.279254
  O      -7.169274     -3.982455      0.345649
  Br     -6.654919     -1.464901      1.502861
  N      -6.888610     -4.938202      3.326998
  C      -2.055723     -5.076112      5.946230
  C      -0.852643     -5.488817      6.580333
  C      -0.777389     -5.512402      7.966001
  C      -1.876918     -5.108854      8.723292
  C      -2.991314     -4.659971      8.014402
  C      -4.164132     -4.117493      8.740255
  O      -4.366949     -4.163434      9.935965
  C      -5.149366     -3.335176      7.849657
  O      -5.005815     -2.200165      7.506336
  Br     -6.787675     -4.364399      7.475799
  N      -3.095424     -4.635338      6.675759
  H      -3.211637     -2.975168     -0.866606
  H      -1.658775     -1.015389     -0.727774
  H      -0.772030     -0.303692      1.497597
  H      -7.004933     -7.470814      5.563697
  H      -9.421278     -6.933762      5.470549
  H     -10.213820     -5.042021      3.981148
  H       0.022113     -5.790390      6.010222
  H       0.142896     -5.837867      8.452600
  H      -1.879507     -5.108732      9.812251
  N      -4.689046     -3.199443      4.230831
  N      -5.326470     -2.162269      4.614221
  H      -5.339017     -1.919246      5.612302
  H      -5.941279     -1.684881      3.942128
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.794723692636
  N      -3.991968     -4.348495      1.470886
  C      -4.082182     -5.493369      0.580893
  C      -2.948616     -6.440968      0.973669
  N      -3.001294     -6.649242      2.444602
  C      -3.970570     -7.712500      2.805113
  C      -4.540711     -7.413916      4.185253
  N      -5.081301     -6.054318      4.142303
  Mo     -3.856995     -4.589219      3.510366
  N      -2.248277     -5.131801      4.585583
  C      -1.180045     -5.613687      3.701434
  C      -1.661502     -6.898907      3.044648
  H      -0.234691     -5.778843      4.228960
  H      -0.977410     -4.846576      2.938349
  H      -1.754819     -7.682567      3.808904
  H      -0.954682     -7.258880      2.281359
  H      -5.311912     -8.153556      4.440145
  H      -3.752590     -7.469802      4.953006
  H      -4.791389     -7.690323      2.075145
  H      -3.493613     -8.705865      2.759768
  H      -3.993303     -5.193559     -0.474869
  H      -5.068054     -5.963001      0.703572
  H      -1.987057     -5.963881      0.734076
  H      -2.995758     -7.403830      0.437932
  C      -3.076207     -3.356130      1.265405
  C      -2.763898     -2.668840      0.072834
  C      -1.911698     -1.580334      0.157744
  C      -1.403816     -1.180772      1.404951
  C      -1.720968     -1.933500      2.533897
  C      -1.176362     -1.583046      3.868561
  O      -1.179793     -2.305100      4.847180
  C      -0.564575     -0.182844      4.024730
  O       0.582931      0.114950      3.952007
  Br     -2.005928      1.084001      4.522577
  N      -2.495542     -3.037189      2.449957
  C      -6.459567     -5.890961      4.149831
  C      -7.355378     -6.660312      4.928985
  C      -8.714488     -6.367822      4.892464
  C      -9.181127     -5.333711      4.076100
  C      -8.229507     -4.658864      3.310178
  C      -8.598528     -3.613179      2.327361
  O      -9.664454     -3.048573      2.216293
  C      -7.476204     -3.310624      1.296744
  O      -7.179969     -3.987475      0.369691
  Br     -6.724626     -1.456595      1.524236
  N      -6.915596     -4.926441      3.334021
  C      -2.056625     -5.082023      5.955482
  C      -0.858346     -5.501845      6.594642
  C      -0.789139     -5.524677      7.980391
  C      -1.888987     -5.114544      8.733286
  C      -2.998446     -4.660269      8.020123
  C      -4.170968     -4.108666      8.739336
  O      -4.382611     -4.151167      9.933383
  C      -5.152960     -3.334237      7.838271
  O      -5.011837     -2.201748      7.485285
  Br     -6.793684     -4.367015      7.479744
  N      -3.095730     -4.635734      6.680846
  H      -3.219754     -2.965440     -0.871292
  H      -1.658315     -1.012297     -0.737838
  H      -0.756739     -0.307882      1.485324
  H      -6.987424     -7.453298      5.579506
  H      -9.408979     -6.943030      5.506017
  H     -10.236736     -5.073352      4.006505
  H       0.015620     -5.809254      6.026336
  H       0.127854     -5.855387      8.469721
  H      -1.895504     -5.113290      9.822356
  N      -4.684127     -3.195159      4.217474
  N      -5.324845     -2.159445      4.600145
  H      -5.331671     -1.910128      5.597410
  H      -5.965035     -1.704750      3.936640
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.795528759623
  N      -3.992745     -4.350434      1.469403
  C      -4.067928     -5.497136      0.577674
  C      -2.927677     -6.434416      0.975767
  N      -2.987961     -6.647471      2.446159
  C      -3.961605     -7.710906      2.795646
  C      -4.547751     -7.413608      4.168470
  N      -5.086506     -6.053908      4.118589
  Mo     -3.843737     -4.590395      3.512660
  N      -2.236288     -5.138946      4.594705
  C      -1.168244     -5.620759      3.710415
  C      -1.650772     -6.904678      3.051539
  H      -0.220686     -5.782055      4.235463
  H      -0.969560     -4.854770      2.944733
  H      -1.751404     -7.689152      3.814007
  H      -0.943800     -7.267129      2.289486
  H      -5.323591     -8.153014      4.410674
  H      -3.769447     -7.471028      4.946307
  H      -4.773361     -7.688182      2.056003
  H      -3.484748     -8.704463      2.755701
  H      -3.977351     -5.194555     -0.476984
  H      -5.050390     -5.975464      0.694576
  H      -1.969506     -5.945759      0.744775
  H      -2.959688     -7.397270      0.438894
  C      -3.079747     -3.358510      1.257357
  C      -2.764129     -2.677238      0.062304
  C      -1.913089     -1.587130      0.144379
  C      -1.407523     -1.181085      1.390453
  C      -1.723967     -1.931682      2.521501
  C      -1.179103     -1.579827      3.855630
  O      -1.183845     -2.300330      4.835691
  C      -0.588803     -0.171165      4.016163
  O       0.553304      0.146730      3.948055
  Br     -2.054310      1.070977      4.510559
  N      -2.497182     -3.035788      2.439065
  C      -6.460542     -5.881236      4.149722
  C      -7.348601     -6.647033      4.941084
  C      -8.708547     -6.357190      4.907111
  C      -9.178139     -5.327706      4.086353
  C      -8.231622     -4.647926      3.319262
  C      -8.611826     -3.607044      2.335697
  O      -9.686286     -3.059448      2.218954
  C      -7.498122     -3.287977      1.300574
  O      -7.203859     -3.952601      0.364021
  Br     -6.762558     -1.427990      1.544845
  N      -6.914960     -4.910590      3.339380
  C      -2.052694     -5.096099      5.965866
  C      -0.860720     -5.527121      6.610281
  C      -0.797627     -5.550332      7.996167
  C      -1.895903     -5.129967      8.745067
  C      -2.999386     -4.666510      8.028629
  C      -4.169378     -4.104000      8.742309
  O      -4.388606     -4.143178      9.935100
  C      -5.142632     -3.327763      7.832695
  O      -4.996364     -2.199318      7.470215
  Br     -6.793604     -4.353876      7.487413
  N      -3.091679     -4.641932      6.688949
  H      -3.217763     -2.977018     -0.881919
  H      -1.659701     -1.023498     -0.754108
  H      -0.762603     -0.306443      1.468887
  H      -6.976775     -7.435359      5.595066
  H      -9.400576     -6.929581      5.525950
  H     -10.234927     -5.071999      4.015884
  H       0.010626     -5.843470      6.042865
  H       0.114779     -5.890228      8.487850
  H      -1.905441     -5.127672      9.834167
  N      -4.675495     -3.194782      4.212685
  N      -5.317656     -2.159901      4.594783
  H      -5.323473     -1.908300      5.591980
  H      -5.973229     -1.719470      3.936341
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.796241345201
  N      -3.989351     -4.350734      1.466085
  C      -4.050736     -5.499127      0.574322
  C      -2.905163     -6.427296      0.977744
  N      -2.973744     -6.642571      2.447437
  C      -3.953306     -7.704322      2.786152
  C      -4.558800     -7.405039      4.150308
  N      -5.094386     -6.044475      4.089726
  Mo     -3.828617     -4.592778      3.510506
  N      -2.227701     -5.145720      4.604706
  C      -1.157232     -5.625719      3.724206
  C      -1.640753     -6.905835      3.059716
  H      -0.212302     -5.792141      4.252641
  H      -0.952759     -4.857996      2.961512
  H      -1.749040     -7.691804      3.819608
  H      -0.930752     -7.268345      2.300628
  H      -5.339813     -8.143090      4.379825
  H      -3.792095     -7.463997      4.939790
  H      -4.756011     -7.681509      2.036977
  H      -3.477174     -8.698349      2.753516
  H      -3.956129     -5.195597     -0.479599
  H      -5.030028     -5.984597      0.685341
  H      -1.949190     -5.931812      0.753261
  H      -2.926491     -7.390153      0.440599
  C      -3.078123     -3.357383      1.253908
  C      -2.769361     -2.673936      0.057668
  C      -1.919641     -1.582343      0.138229
  C      -1.409131     -1.178713      1.383663
  C      -1.719180     -1.931912      2.515191
  C      -1.167706     -1.580753      3.846207
  O      -1.159073     -2.304900      4.824760
  C      -0.574099     -0.172737      4.003688
  O       0.567813      0.143994      3.925701
  Br     -2.030390      1.069817      4.524161
  N      -2.491530     -3.037236      2.433351
  C      -6.468900     -5.870224      4.142038
  C      -7.345724     -6.639343      4.942790
  C      -8.708755     -6.360212      4.918098
  C      -9.192697     -5.336801      4.098269
  C      -8.255842     -4.649788      3.325288
  C      -8.649704     -3.611896      2.342889
  O      -9.729104     -3.075221      2.226896
  C      -7.539402     -3.285871      1.304944
  O      -7.251757     -3.938721      0.358274
  Br     -6.805001     -1.427782      1.566099
  N      -6.937687     -4.900681      3.339881
  C      -2.049741     -5.104851      5.974858
  C      -0.863455     -5.542710      6.624669
  C      -0.804699     -5.565174      8.010461
  C      -1.902824     -5.136970      8.755052
  C      -3.000373     -4.667954      8.033382
  C      -4.168652     -4.096160      8.744132
  O      -4.396407     -4.140197      9.935092
  C      -5.135700     -3.315083      7.832508
  O      -4.984698     -2.186003      7.472583
  Br     -6.788993     -4.333329      7.480120
  N      -3.088173     -4.645240      6.693497
  H      -3.227458     -2.971880     -0.885030
  H      -1.671057     -1.016434     -0.760604
  H      -0.765324     -0.303209      1.461439
  H      -6.961603     -7.421804      5.596740
  H      -9.391881     -6.936067      5.543668
  H     -10.252161     -5.090315      4.032748
  H       0.007392     -5.865744      6.059504
  H       0.103887     -5.910411      8.505507
  H      -1.916142     -5.132871      9.844236
  N      -4.668026     -3.195743      4.197641
  N      -5.312600     -2.162047      4.578346
  H      -5.311909     -1.902388      5.573622
  H      -5.981872     -1.736874      3.924770
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.796843180100
  N      -3.987704     -4.360382      1.465255
  C      -4.035727     -5.511198      0.575502
  C      -2.883609     -6.429300      0.983537
  N      -2.958111     -6.646995      2.452497
  C      -3.941904     -7.708136      2.780352
  C      -4.567090     -7.405361      4.134716
  N      -5.095547     -6.042128      4.063870
  Mo     -3.812437     -4.598423      3.512155
  N      -2.213919     -5.152257      4.611752
  C      -1.144016     -5.633942      3.732077
  C      -1.628430     -6.915195      3.070029
  H      -0.197954     -5.797683      4.259640
  H      -0.941377     -4.868083      2.966958
  H      -1.743887     -7.698138      3.831992
  H      -0.917058     -7.282485      2.314479
  H      -5.355679     -8.139918      4.349118
  H      -3.814208     -7.469613      4.937211
  H      -4.734672     -7.686832      2.020967
  H      -3.466091     -8.702384      2.755869
  H      -3.938663     -5.208161     -0.478313
  H      -5.011378     -6.004354      0.682649
  H      -1.930747     -5.925901      0.764270
  H      -2.893389     -7.391893      0.445437
  C      -3.082415     -3.362037      1.248443
  C      -2.773706     -2.682259      0.049960
  C      -1.931785     -1.584256      0.129587
  C      -1.426578     -1.173000      1.374643
  C      -1.732691     -1.925696      2.507505
  C      -1.184666     -1.569887      3.838358
  O      -1.152804     -2.300648      4.811454
  C      -0.597053     -0.158679      3.992722
  O       0.541847      0.167284      3.909615
  Br     -2.059074      1.074896      4.521098
  N      -2.498672     -3.035032      2.426660
  C      -6.468160     -5.858692      4.135093
  C      -7.338901     -6.624972      4.945454
  C      -8.702227     -6.346644      4.925792
  C      -9.190791     -5.325923      4.105837
  C      -8.257818     -4.634493      3.330666
  C      -8.665075     -3.599118      2.351242
  O      -9.751519     -3.076054      2.239901
  C      -7.563899     -3.254772      1.310207
  O      -7.271904     -3.896494      0.358285
  Br     -6.848569     -1.391276      1.589230
  N      -6.940513     -4.884308      3.340655
  C      -2.042950     -5.117213      5.982408
  C      -0.863749     -5.564755      6.638112
  C      -0.810176     -5.585777      8.024299
  C      -1.908196     -5.147094      8.763931
  C      -3.000187     -4.673386      8.036542
  C      -4.170668     -4.099437      8.742612
  O      -4.401381     -4.140849      9.933188
  C      -5.131772     -3.314155      7.828273
  O      -4.976946     -2.185049      7.470732
  Br     -6.784838     -4.329472      7.463658
  N      -3.082979     -4.651619      6.696692
  H      -3.226105     -2.986366     -0.893365
  H      -1.684508     -1.020164     -0.770560
  H      -0.789180     -0.292707      1.451283
  H      -6.948153     -7.402925      5.600704
  H      -9.382646     -6.921200      5.555458
  H     -10.251102     -5.082759      4.041793
  H       0.005846     -5.897357      6.076263
  H       0.093234     -5.937976      8.523915
  H      -1.926145     -5.141682      9.852932
  N      -4.655862     -3.199514      4.190762
  N      -5.301085     -2.166342      4.570389
  H      -5.294362     -1.900946      5.563931
  H      -5.974548     -1.745540      3.917562
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.797288760423
  N      -3.981947     -4.371290      1.461042
  C      -4.015644     -5.522950      0.571903
  C      -2.859522     -6.432839      0.985689
  N      -2.942919     -6.652283      2.453758
  C      -3.931841     -7.712382      2.771055
  C      -4.578161     -7.405956      4.114753
  N      -5.098602     -6.039146      4.034296
  Mo     -3.795370     -4.609085      3.508556
  N      -2.203239     -5.163642      4.616750
  C      -1.130954     -5.647501      3.741709
  C      -1.617719     -6.926638      3.077078
  H      -0.187742     -5.815903      4.273619
  H      -0.921054     -4.881198      2.978715
  H      -1.741481     -7.708162      3.839049
  H      -0.903974     -7.297394      2.325349
  H      -5.374788     -8.136388      4.312831
  H      -3.840730     -7.476565      4.931154
  H      -4.713858     -7.693259      2.000982
  H      -3.456252     -8.706610      2.755728
  H      -3.912970     -5.219812     -0.481436
  H      -4.988562     -6.022846      0.672401
  H      -1.908098     -5.923494      0.773049
  H      -2.859555     -7.394951      0.446106
  C      -3.082135     -3.365969      1.245433
  C      -2.778466     -2.684038      0.047285
  C      -1.944327     -1.580040      0.128697
  C      -1.440709     -1.167348      1.373915
  C      -1.738475     -1.924791      2.505817
  C      -1.188613     -1.570532      3.836070
  O      -1.155748     -2.302334      4.808019
  C      -0.625112     -0.150320      3.998330
  O       0.508195      0.195880      3.920456
  Br     -2.108679      1.055764      4.529878
  N      -2.498500     -3.037993      2.423657
  C      -6.472015     -5.848134      4.122920
  C      -7.335749     -6.616166      4.939299
  C      -8.699668     -6.339043      4.931748
  C      -9.197193     -5.317999      4.118123
  C      -8.270167     -4.623044      3.337326
  C      -8.687792     -3.583676      2.366385
  O      -9.777660     -3.065519      2.265965
  C      -7.597316     -3.238280      1.314851
  O      -7.327824     -3.866456      0.347968
  Br     -6.861474     -1.385455      1.611728
  N      -6.954476     -4.871580      3.338329
  C      -2.037184     -5.128962      5.987444
  C      -0.863553     -5.582654      6.648119
  C      -0.813510     -5.599603      8.034499
  C      -1.910553     -5.149969      8.769199
  C      -2.997208     -4.672610      8.036523
  C      -4.164805     -4.087105      8.738603
  O      -4.394917     -4.120811      9.929839
  C      -5.116341     -3.292132      7.822591
  O      -4.945507     -2.165955      7.463120
  Br     -6.780372     -4.286238      7.455329
  N      -3.077289     -4.655880      6.696288
  H      -3.228553     -2.990305     -0.896267
  H      -1.700970     -1.012707     -0.770232
  H      -0.809360     -0.282776      1.451113
  H      -6.936457     -7.392907      5.590752
  H      -9.374110     -6.915200      5.566443
  H     -10.258100     -5.076004      4.063090
  H       0.005279     -5.924502      6.090406
  H       0.085452     -5.956218      8.538918
  H      -1.931605     -5.139879      9.858094
  N      -4.643134     -3.208813      4.177748
  N      -5.288957     -2.176061      4.556324
  H      -5.271985     -1.902079      5.546798
  H      -5.966406     -1.758370      3.904860
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.797586244968
  N      -3.974931     -4.386808      1.461582
  C      -3.999121     -5.537910      0.572006
  C      -2.840254     -6.443539      0.988790
  N      -2.928544     -6.667853      2.456086
  C      -3.923231     -7.725069      2.766448
  C      -4.591691     -7.411632      4.097794
  N      -5.100975     -6.040309      4.006690
  Mo     -3.778973     -4.620388      3.509885
  N      -2.189846     -5.175959      4.620741
  C      -1.118049     -5.663766      3.746692
  C      -1.606811     -6.944540      3.085343
  H      -0.174763     -5.831058      4.279091
  H      -0.906947     -4.899441      2.981961
  H      -1.737113     -7.721277      3.851215
  H      -0.891172     -7.322092      2.338612
  H      -5.398218     -8.135603      4.279157
  H      -3.871623     -7.489792      4.929055
  H      -4.693198     -7.710769      1.984407
  H      -3.448650     -8.719778      2.764807
  H      -3.893131     -5.234194     -0.480950
  H      -4.970103     -6.042629      0.668582
  H      -1.890165     -5.929382      0.781271
  H      -2.833897     -7.403766      0.445647
  C      -3.087631     -3.370905      1.243814
  C      -2.790542     -2.687723      0.045097
  C      -1.970728     -1.572842      0.126675
  C      -1.473443     -1.152275      1.371451
  C      -1.761127     -1.913127      2.503708
  C      -1.215575     -1.555081      3.834775
  O      -1.165459     -2.292083      4.801780
  C      -0.665315     -0.130308      4.000062
  O       0.464090      0.227641      3.921408
  Br     -2.161854      1.060627      4.531660
  N      -2.508201     -3.034906      2.421749
  C      -6.471076     -5.839915      4.109529
  C      -7.331452     -6.608483      4.929178
  C      -8.694609     -6.328200      4.929964
  C      -9.194526     -5.304206      4.122255
  C      -8.269063     -4.606820      3.340584
  C      -8.691451     -3.567682      2.372317
  O      -9.782217     -3.049569      2.278418
  C      -7.601305     -3.211703      1.325165
  O      -7.318283     -3.839330      0.361666
  Br     -6.883946     -1.351122      1.623537
  N      -6.954475     -4.858071      3.334990
  C      -2.029558     -5.145262      5.993006
  C      -0.863677     -5.610586      6.658625
  C      -0.818697     -5.622565      8.045477
  C      -1.912699     -5.156903      8.775359
  C      -2.993469     -4.671837      8.038404
  C      -4.155794     -4.070283      8.735388
  O      -4.389751     -4.098612      9.925900
  C      -5.096866     -3.268596      7.815041
  O      -4.911050     -2.145794      7.452282
  Br     -6.768584     -4.246753      7.441629
  N      -3.070188     -4.660857      6.698024
  H      -3.234452     -3.001572     -0.898922
  H      -1.733378     -1.003174     -0.772526
  H      -0.853627     -0.259448      1.448148
  H      -6.929057     -7.386651      5.576910
  H      -9.367066     -6.905383      5.565941
  H     -10.255463     -5.061503      4.071704
  H       0.001932     -5.966114      6.104589
  H       0.074370     -5.987397      8.554373
  H      -1.935637     -5.140352      9.864105
  N      -4.626723     -3.218867      4.175756
  N      -5.271395     -2.186190      4.555068
  H      -5.244246     -1.905445      5.543601
  H      -5.944361     -1.761319      3.903366
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.797740613101
  N      -3.976233     -4.402446      1.452773
  C      -3.979807     -5.552188      0.561364
  C      -2.817230     -6.446390      0.987954
  N      -2.917613     -6.674651      2.454097
  C      -3.911558     -7.738561      2.750616
  C      -4.596962     -7.432453      4.074461
  N      -5.099770     -6.058138      3.987339
  Mo     -3.771090     -4.642560      3.501078
  N      -2.185585     -5.187047      4.620303
  C      -1.109457     -5.677283      3.752162
  C      -1.598670     -6.956086      3.087037
  H      -0.170256     -5.850776      4.289251
  H      -0.889839     -4.911305      2.991181
  H      -1.734952     -7.732460      3.852160
  H      -0.881450     -7.335614      2.342875
  H      -5.409668     -8.154398      4.235941
  H      -3.890656     -7.522828      4.916343
  H      -4.671131     -7.726990      1.958502
  H      -3.431358     -8.730406      2.752093
  H      -3.864968     -5.246188     -0.490020
  H      -4.947454     -6.065438      0.646761
  H      -1.870462     -5.921355      0.792797
  H      -2.794422     -7.405378      0.442960
  C      -3.095145     -3.376813      1.240691
  C      -2.804273     -2.686399      0.045366
  C      -1.993650     -1.564819      0.132957
  C      -1.497889     -1.146864      1.379102
  C      -1.775460     -1.917781      2.507319
  C      -1.229630     -1.566459      3.839808
  O      -1.175482     -2.309168      4.801832
  C      -0.694050     -0.137215      4.016040
  O       0.431667      0.232752      3.940416
  Br     -2.203777      1.035865      4.549352
  N      -2.513787     -3.044358      2.419477
  C      -6.471727     -5.837897      4.103737
  C      -7.330402     -6.592052      4.939006
  C      -8.690044     -6.294757      4.955700
  C      -9.188794     -5.268544      4.148987
  C      -8.265591     -4.584792      3.351861
  C      -8.688967     -3.544904      2.385233
  O      -9.779338     -3.024215      2.297351
  C      -7.606345     -3.193119      1.329854
  O      -7.332505     -3.821600      0.364553
  Br     -6.876962     -1.336679      1.626046
  N      -6.955277     -4.853634      3.330268
  C      -2.027985     -5.147340      5.992838
  C      -0.862881     -5.608072      6.663142
  C      -0.818851     -5.608907      8.050052
  C      -1.913510     -5.137835      8.774569
  C      -2.994337     -4.661263      8.032670
  C      -4.160545     -4.060964      8.723529
  O      -4.391299     -4.077284      9.915282
  C      -5.107860     -3.276119      7.796043
  O      -4.927952     -2.154126      7.427394
  Br     -6.773684     -4.265524      7.432461
  N      -3.069508     -4.660395      6.691545
  H      -3.245369     -2.999816     -0.899957
  H      -1.761977     -0.987875     -0.762723
  H      -0.886066     -0.248870      1.459893
  H      -6.927867     -7.370775      5.586069
  H      -9.361216     -6.860300      5.603273
  H     -10.247102     -5.012510      4.112454
  H       0.003685     -5.968178      6.114009
  H       0.073519     -5.969300      8.563390
  H      -1.938557     -5.113540      9.863011
  N      -4.617663     -3.238736      4.163528
  N      -5.258919     -2.205524      4.545200
  H      -5.218703     -1.915311      5.530401
  H      -5.926363     -1.772150      3.892882
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.797861343201
  N      -3.961833     -4.417805      1.451465
  C      -3.960903     -5.565398      0.558629
  C      -2.799465     -6.460290      0.989677
  N      -2.906004     -6.691164      2.454948
  C      -3.906429     -7.750029      2.747620
  C      -4.608789     -7.436801      4.060529
  N      -5.100135     -6.058319      3.966578
  Mo     -3.756261     -4.651268      3.498916
  N      -2.176638     -5.197063      4.621604
  C      -1.100226     -5.692185      3.756414
  C      -1.591025     -6.972958      3.096097
  H      -0.161680     -5.862791      4.295666
  H      -0.879499     -4.929271      2.992738
  H      -1.733199     -7.743459      3.866152
  H      -0.871508     -7.360152      2.358104
  H      -5.430628     -8.151499      4.208722
  H      -3.917551     -7.533886      4.914094
  H      -4.655018     -7.742807      1.945175
  H      -3.428529     -8.742835      2.762634
  H      -3.841073     -5.258439     -0.491890
  H      -4.928331     -6.080005      0.639302
  H      -1.852053     -5.934824      0.799370
  H      -2.774948     -7.417709      0.441996
  C      -3.094909     -3.381400      1.238525
  C      -2.816302     -2.686482      0.043181
  C      -2.021611     -1.553470      0.129287
  C      -1.529883     -1.128880      1.374151
  C      -1.793392     -1.904813      2.502130
  C      -1.249178     -1.549003      3.834545
  O      -1.188301     -2.292460      4.795501
  C      -0.745132     -0.109411      4.016847
  O       0.372798      0.283422      3.940349
  Br     -2.278913      1.027253      4.559316
  N      -2.515661     -3.041999      2.416160
  C      -6.467597     -5.832303      4.091672
  C      -7.324185     -6.588747      4.926829
  C      -8.682106     -6.286131      4.955604
  C      -9.182068     -5.253334      4.158653
  C      -8.260553     -4.570038      3.360119
  C      -8.678596     -3.520573      2.401536
  O      -9.766476     -2.994260      2.315551
  C      -7.594643     -3.176996      1.344889
  O      -7.326603     -3.807260      0.378640
  Br     -6.843994     -1.328994      1.639704
  N      -6.950881     -4.843333      3.327238
  C      -2.025606     -5.163534      5.996063
  C      -0.870878     -5.644032      6.670008
  C      -0.831090     -5.640030      8.057187
  C      -1.918557     -5.146342      8.777395
  C      -2.991917     -4.657267      8.032554
  C      -4.151811     -4.041265      8.719613
  O      -4.377552     -4.040875      9.912456
  C      -5.089556     -3.250193      7.788494
  O      -4.896980     -2.130569      7.418262
  Br     -6.761729     -4.225353      7.420494
  N      -3.064723     -4.662367      6.691048
  H      -3.255738     -3.005640     -0.900947
  H      -1.800168     -0.972105     -0.766127
  H      -0.930821     -0.222230      1.453936
  H      -6.922791     -7.374743      5.565737
  H      -9.350520     -6.853345      5.604598
  H     -10.239270     -4.991736      4.132294
  H      -0.009455     -6.022430      6.124949
  H       0.053017     -6.015166      8.574365
  H      -1.944905     -5.116681      9.865778
  N      -4.602439     -3.249564      4.165861
  N      -5.247610     -2.216681      4.540904
  H      -5.197793     -1.911363      5.521264
  H      -5.910225     -1.781426      3.884786
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.797962162662
  N      -3.961022     -4.420013      1.451002
  C      -3.954178     -5.563926      0.552708
  C      -2.792566     -6.459083      0.985629
  N      -2.904152     -6.697445      2.449797
  C      -3.904663     -7.758947      2.734686
  C      -4.613689     -7.453007      4.045772
  N      -5.100507     -6.073391      3.958237
  Mo     -3.756410     -4.663769      3.495921
  N      -2.178728     -5.205455      4.622309
  C      -1.100412     -5.702136      3.759257
  C      -1.591341     -6.980664      3.094686
  H      -0.164726     -5.878068      4.301929
  H      -0.874241     -4.937473      2.998849
  H      -1.736747     -7.751593      3.863752
  H      -0.870247     -7.368666      2.358479
  H      -5.438769     -8.166181      4.184358
  H      -3.927516     -7.557751      4.902592
  H      -4.648589     -7.751340      1.927923
  H      -3.424224     -8.750593      2.749663
  H      -3.829485     -5.252502     -0.495916
  H      -4.921115     -6.080762      0.626737
  H      -1.845961     -5.929362      0.802469
  H      -2.762779     -7.414063      0.433995
  C      -3.099095     -3.378868      1.242342
  C      -2.832769     -2.672695      0.050670
  C      -2.043065     -1.536341      0.139678
  C      -1.544992     -1.119909      1.385253
  C      -1.798203     -1.905799      2.509028
  C      -1.248277     -1.556363      3.840771
  O      -1.180107     -2.305775      4.797227
  C      -0.743061     -0.118104      4.029230
  O       0.375098      0.273210      3.948681
  Br     -2.272289      1.017209      4.587608
  N      -2.514680     -3.046616      2.419058
  C      -6.468596     -5.841872      4.084179
  C      -7.325076     -6.593384      4.923506
  C      -8.680835     -6.281693      4.962375
  C      -9.179348     -5.244769      4.169812
  C      -8.260027     -4.571494      3.361645
  C      -8.673560     -3.521341      2.401285
  O      -9.751264     -2.973634      2.326443
  C      -7.590399     -3.196462      1.336433
  O      -7.337431     -3.835543      0.371481
  Br     -6.820710     -1.351836      1.608211
  N      -6.951556     -4.853564      3.318212
  C      -2.029282     -5.165384      5.997612
  C      -0.876047     -5.646535      6.673508
  C      -0.834684     -5.633847      8.060437
  C      -1.918309     -5.130233      8.778977
  C      -2.990664     -4.640389      8.032941
  C      -4.143442     -4.011812      8.720593
  O      -4.374114     -4.015730      9.912339
  C      -5.079966     -3.221283      7.788943
  O      -4.879497     -2.105237      7.410403
  Br     -6.757424     -4.187476      7.428364
  N      -3.066877     -4.656267      6.691673
  H      -3.278579     -2.986529     -0.892502
  H      -1.830883     -0.946462     -0.752815
  H      -0.949714     -0.211095      1.468653
  H      -6.925969     -7.383087      5.559418
  H      -9.347909     -6.844665      5.616486
  H     -10.234894     -4.975281      4.152479
  H      -0.016755     -6.031319      6.129526
  H       0.048676     -6.009854      8.578183
  H      -1.941515     -5.091058      9.867198
  N      -4.602734     -3.261916      4.163278
  N      -5.247267     -2.228868      4.537452
  H      -5.198883     -1.922382      5.517878
  H      -5.899989     -1.786561      3.876952
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.798063857183
  N      -3.959249     -4.421579      1.449484
  C      -3.946163     -5.563841      0.548620
  C      -2.783919     -6.457144      0.984997
  N      -2.901894     -6.698684      2.447959
  C      -3.902393     -7.762546      2.725180
  C      -4.615330     -7.463785      4.035663
  N      -5.097947     -6.082995      3.956285
  Mo     -3.756299     -4.669910      3.492625
  N      -2.181796     -5.206504      4.623038
  C      -1.101631     -5.703868      3.762644
  C      -1.590998     -6.982446      3.097436
  H      -0.166981     -5.878303      4.307443
  H      -0.875635     -4.939089      3.002336
  H      -1.739505     -7.752422      3.866874
  H      -0.868427     -7.372155      2.363548
  H      -5.443218     -8.175254      4.166939
  H      -3.932041     -7.575813      4.893925
  H      -4.642965     -7.752705      1.915399
  H      -3.420194     -8.753476      2.737750
  H      -3.816548     -5.249621     -0.498483
  H      -4.912006     -6.083533      0.616594
  H      -1.838330     -5.923727      0.807808
  H      -2.748472     -7.410886      0.431615
  C      -3.100897     -3.377598      1.241925
  C      -2.845378     -2.663356      0.052533
  C      -2.060637     -1.523777      0.142074
  C      -1.557540     -1.111754      1.387170
  C      -1.800925     -1.905051      2.507696
  C      -1.245734     -1.559685      3.838604
  O      -1.162685     -2.316218      4.788311
  C      -0.748712     -0.119089      4.031666
  O       0.365943      0.280019      3.939834
  Br     -2.278532      1.001508      4.615798
  N      -2.511480     -3.049582      2.416168
  C      -6.464341     -5.845842      4.082345
  C      -7.320476     -6.587335      4.930238
  C      -8.672869     -6.263903      4.979931
  C      -9.168039     -5.225131      4.187972
  C      -8.250732     -4.566499      3.367143
  C      -8.660588     -3.518898      2.401890
  O      -9.729232     -2.953240      2.335249
  C      -7.583299     -3.216402      1.323352
  O      -7.351280     -3.864403      0.359301
  Br     -6.783669     -1.380820      1.572722
  N      -6.943936     -4.859118      3.311549
  C      -2.035758     -5.166399      5.998878
  C      -0.886395     -5.656116      6.675404
  C      -0.842828     -5.638673      8.062150
  C      -1.921601     -5.123965      8.779672
  C      -2.992800     -4.632808      8.032819
  C      -4.144814     -4.004037      8.721619
  O      -4.368274     -3.999183      9.914797
  C      -5.088393     -3.222313      7.790233
  O      -4.894985     -2.106722      7.406404
  Br     -6.762237     -4.198070      7.440680
  N      -3.070961     -4.653281      6.691636
  H      -3.297478     -2.973405     -0.888940
  H      -1.856983     -0.928051     -0.748455
  H      -0.965851     -0.200795      1.472231
  H      -6.924789     -7.379359      5.565502
  H      -9.338876     -6.818386      5.642267
  H     -10.221114     -4.945517      4.179656
  H      -0.030749     -6.050187      6.132326
  H       0.038010     -6.020433      8.580010
  H      -1.943334     -5.080132      9.867731
  N      -4.602259     -3.269770      4.165714
  N      -5.250117     -2.236041      4.531687
  H      -5.206510     -1.923048      5.510220
  H      -5.892953     -1.791951      3.862549
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.798124436435
  N      -3.955605     -4.421189      1.447886
  C      -3.937649     -5.561273      0.543183
  C      -2.775423     -6.454489      0.981943
  N      -2.899563     -6.699891      2.443952
  C      -3.900845     -7.764910      2.713577
  C      -4.616722     -7.471845      4.024060
  N      -5.097263     -6.090301      3.950829
  Mo     -3.754873     -4.677456      3.488364
  N      -2.185023     -5.210667      4.624667
  C      -1.102811     -5.708734      3.766824
  C      -1.591349     -6.985849      3.098410
  H      -0.169839     -5.884255      4.314190
  H      -0.874427     -4.943138      3.007984
  H      -1.744423     -7.756195      3.866570
  H      -0.866890     -7.376313      2.366736
  H      -5.445924     -8.182637      4.150422
  H      -3.934393     -7.588817      4.882640
  H      -4.639361     -7.751204      1.902179
  H      -3.418318     -8.755730      2.722839
  H      -3.803044     -5.242990     -0.502030
  H      -4.902867     -6.082928      0.604340
  H      -1.829870     -5.919016      0.810155
  H      -2.736243     -7.407061      0.426713
  C      -3.099795     -3.374724      1.242529
  C      -2.858172     -2.649202      0.057048
  C      -2.076626     -1.507795      0.148691
  C      -1.564000     -1.104727      1.393197
  C      -1.795455     -1.907669      2.509080
  C      -1.229594     -1.570917      3.837611
  O      -1.127443     -2.337390      4.777227
  C      -0.738594     -0.129384      4.038818
  O       0.372728      0.277035      3.937724
  Br     -2.265966      0.976897      4.654122
  N      -2.502222     -3.054546      2.414653
  C      -6.462843     -5.851097      4.077279
  C      -7.315482     -6.586288      4.933134
  C      -8.665336     -6.255284      4.996928
  C      -9.161449     -5.214024      4.208789
  C      -8.249266     -4.565563      3.375230
  C      -8.659569     -3.515789      2.412022
  O      -9.723657     -2.941786      2.351262
  C      -7.591142     -3.235837      1.316713
  O      -7.379728     -3.894230      0.355349
  Br     -6.758159     -1.411175      1.546291
  N      -6.944468     -4.866503      3.303153
  C      -2.041786     -5.166073      6.001024
  C      -0.895493     -5.659304      6.680468
  C      -0.850656     -5.633789      8.067179
  C      -1.926609     -5.109167      8.781832
  C      -2.996437     -4.619785      8.031852
  C      -4.149032     -3.988756      8.717432
  O      -4.370801     -3.976234      9.911092
  C      -5.095047     -3.214826      7.781617
  O      -4.908853     -2.098566      7.396834
  Br     -6.760906     -4.203127      7.427840
  N      -3.075379     -4.647267      6.691283
  H      -3.320267     -2.951849     -0.881955
  H      -1.883424     -0.903936     -0.738488
  H      -0.973976     -0.192957      1.480854
  H      -6.918969     -7.380663      5.565076
  H      -9.327329     -6.804493      5.667569
  H     -10.212035     -4.925229      4.213450
  H      -0.042896     -6.062578      6.139406
  H       0.028177     -6.017979      8.586608
  H      -1.947881     -5.058306      9.869537
  N      -4.603426     -3.278564      4.162824
  N      -5.255487     -2.244314      4.519984
  H      -5.219732     -1.927080      5.497154
  H      -5.891821     -1.803374      3.842186
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.798158096502
  N      -3.953941     -4.421107      1.446452
  C      -3.930980     -5.561322      0.541596
  C      -2.768304     -6.452433      0.982547
  N      -2.896668     -6.698439      2.443969
  C      -3.899445     -7.763220      2.709297
  C      -4.617017     -7.471095      4.019148
  N      -5.096797     -6.088524      3.946664
  Mo     -3.752275     -4.679210      3.486584
  N      -2.185503     -5.212728      4.626803
  C      -1.102114     -5.710164      3.770390
  C      -1.590003     -6.987000      3.101120
  H      -0.169233     -5.883289      4.318685
  H      -0.874625     -4.944599      3.011231
  H      -1.746416     -7.757302      3.868628
  H      -0.864849     -7.378228      2.370621
  H      -5.446867     -8.181218      4.143726
  H      -3.935234     -7.589705      4.878015
  H      -4.637297     -7.746572      1.897401
  H      -3.418188     -8.754586      2.716568
  H      -3.793246     -5.242009     -0.502942
  H      -4.895230     -6.085029      0.599073
  H      -1.823185     -5.915483      0.813453
  H      -2.725924     -7.404561      0.426807
  C      -3.098770     -3.373567      1.240990
  C      -2.863705     -2.642975      0.057270
  C      -2.084140     -1.500341      0.150285
  C      -1.566932     -1.101036      1.394274
  C      -1.791770     -1.908795      2.507872
  C      -1.218515     -1.577952      3.835017
  O      -1.099918     -2.352262      4.766146
  C      -0.743373     -0.132242      4.044908
  O       0.361598      0.289754      3.938047
  Br     -2.279779      0.949832      4.680206
  N      -2.497254     -3.056432      2.411969
  C      -6.461059     -5.848904      4.075686
  C      -7.310554     -6.580874      4.937369
  C      -8.659616     -6.247853      5.007263
  C      -9.157528     -5.208095      4.218183
  C      -8.248577     -4.564512      3.376995
  C      -8.665260     -3.521106      2.409423
  O      -9.728726     -2.945651      2.352573
  C      -7.602167     -3.245916      1.307393
  O      -7.402010     -3.902040      0.342362
  Br     -6.757462     -1.425378      1.536219
  N      -6.944532     -4.866935      3.298809
  C      -2.044535     -5.170031      6.003078
  C      -0.902484     -5.671464      6.683646
  C      -0.856872     -5.644119      8.070275
  C      -1.929093     -5.110168      8.783974
  C      -2.996190     -4.617324      8.032599
  C      -4.145865     -3.979140      8.717101
  O      -4.362896     -3.956185      9.911500
  C      -5.091388     -3.206423      7.779563
  O      -4.906135     -2.091634      7.390583
  Br     -6.757857     -4.196165      7.429653
  N      -3.075431     -4.646750      6.692098
  H      -3.329957     -2.942156     -0.880784
  H      -1.895933     -0.892589     -0.735339
  H      -0.977573     -0.188883      1.482668
  H      -6.911208     -7.373448      5.569758
  H      -9.319176     -6.794032      5.682739
  H     -10.207515     -4.917299      4.226698
  H      -0.053593     -6.083514      6.143197
  H       0.018982     -6.034070      8.590405
  H      -1.949829     -5.056185      9.871547
  N      -4.602097     -3.280650      4.161449
  N      -5.257906     -2.245731      4.510517
  H      -5.228154     -1.924797      5.486625
  H      -5.892933     -1.811244      3.827295
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.798195969024
  N      -3.951071     -4.419675      1.445716
  C      -3.926130     -5.558858      0.539061
  C      -2.764569     -6.451243      0.980558
  N      -2.894634     -6.699833      2.441688
  C      -3.899155     -7.763391      2.704694
  C      -4.616741     -7.469958      4.014484
  N      -5.097193     -6.087009      3.939397
  Mo     -3.749244     -4.682536      3.484764
  N      -2.186022     -5.218224      4.629379
  C      -1.101721     -5.715257      3.773779
  C      -1.589358     -6.990755      3.101319
  H      -0.169454     -5.888677      4.323141
  H      -0.872725     -4.948789      3.015975
  H      -1.749049     -7.762350      3.866813
  H      -0.862922     -7.381234      2.371755
  H      -5.446159     -8.180226      4.140482
  H      -3.933971     -7.587112      4.872717
  H      -4.637745     -7.743707      1.893537
  H      -3.420256     -8.755783      2.710393
  H      -3.785467     -5.237391     -0.504492
  H      -4.890672     -6.082328      0.592711
  H      -1.818698     -5.915153      0.813251
  H      -2.722365     -7.402573      0.423458
  C      -3.096701     -3.370628      1.241149
  C      -2.871465     -2.631318      0.061082
  C      -2.092957     -1.488119      0.157090
  C      -1.567122     -1.096887      1.400051
  C      -1.782648     -1.912498      2.509737
  C      -1.195499     -1.593328      3.833578
  O      -1.055381     -2.379415      4.751709
  C      -0.735189     -0.145280      4.058381
  O       0.363183      0.292683      3.948658
  Br     -2.279543      0.909299      4.721257
  N      -2.488474     -3.059741      2.411138
  C      -6.460959     -5.848076      4.071061
  C      -7.306014     -6.578694      4.938451
  C      -8.654717     -6.245499      5.015434
  C      -9.156121     -5.206852      4.227016
  C      -8.251804     -4.566488      3.377567
  C      -8.678230     -3.528467      2.408606
  O      -9.743721     -2.956524      2.355976
  C      -7.621904     -3.256397      1.299025
  O      -7.429166     -3.912559      0.332754
  Br     -6.773203     -1.435830      1.523562
  N      -6.948849     -4.869717      3.291437
  C      -2.046207     -5.172571      6.005772
  C      -0.906568     -5.676077      6.688660
  C      -0.860303     -5.642466      8.075145
  C      -1.930318     -5.100702      8.786951
  C      -2.996267     -4.608315      8.033630
  C      -4.143874     -3.962614      8.714891
  O      -4.357924     -3.927091      9.909400
  C      -5.090903     -3.197654      7.771928
  O      -4.911168     -2.084939      7.375212
  Br     -6.754650     -4.196463      7.429084
  N      -3.075910     -4.642463      6.693382
  H      -3.344428     -2.924144     -0.875610
  H      -1.912270     -0.873750     -0.725555
  H      -0.977356     -0.185112      1.490247
  H      -6.900959     -7.368878      5.570162
  H      -9.310944     -6.789897      5.695546
  H     -10.205469     -4.914032      4.241007
  H      -0.060834     -6.095744      6.149003
  H       0.014088     -6.033680      8.596754
  H      -1.950302     -5.041475      9.874261
  N      -4.600052     -3.281758      4.154961
  N      -5.258022     -2.244846      4.495002
  H      -5.232644     -1.919161      5.469635
  H      -5.893941     -1.818872      3.807170
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.798223743508
  N      -3.950300     -4.418620      1.444018
  C      -3.920666     -5.557328      0.536770
  C      -2.759132     -6.448300      0.979251
  N      -2.891413     -6.699212      2.439609
  C      -3.897106     -7.762333      2.700108
  C      -4.613687     -7.468600      4.010170
  N      -5.095789     -6.085282      3.932788
  Mo     -3.747325     -4.684344      3.482964
  N      -2.187562     -5.223279      4.631781
  C      -1.101414     -5.718130      3.777441
  C      -1.587113     -6.992400      3.101038
  H      -0.169486     -5.889647      4.327876
  H      -0.872760     -4.950044      3.021255
  H      -1.748948     -7.766319      3.863692
  H      -0.859400     -7.380582      2.371658
  H      -5.442255     -8.179385      4.138265
  H      -3.929727     -7.583441      4.867591
  H      -4.636540     -7.739485      1.889666
  H      -3.420138     -8.755576      2.703372
  H      -3.777366     -5.234758     -0.506175
  H      -4.884665     -6.082159      0.587166
  H      -1.813560     -5.911077      0.814549
  H      -2.714777     -7.398454      0.420327
  C      -3.095425     -3.368518      1.240442
  C      -2.877695     -2.620794      0.064514
  C      -2.100106     -1.477111      0.164098
  C      -1.566976     -1.093496      1.405920
  C      -1.774260     -1.917363      2.511000
  C      -1.172400     -1.612139      3.831762
  O      -1.005092     -2.413125      4.732148
  C      -0.733799     -0.160954      4.076321
  O       0.354388      0.299911      3.960734
  Br     -2.290898      0.852280      4.774796
  N      -2.481193     -3.063498      2.409302
  C      -6.459420     -5.847701      4.069223
  C      -7.298464     -6.577446      4.943804
  C      -8.647654     -6.247482      5.025098
  C      -9.154406     -5.213006      4.234821
  C      -8.255096     -4.572813      3.379045
  C      -8.694285     -3.542030      2.408557
  O      -9.767847     -2.984990      2.355190
  C      -7.644338     -3.260179      1.296504
  O      -7.445918     -3.913190      0.329293
  Br     -6.811000     -1.431608      1.522923
  N      -6.952319     -4.873562      3.287220
  C      -2.050328     -5.178779      6.007829
  C      -0.916333     -5.691152      6.693472
  C      -0.871678     -5.653774      8.079825
  C      -1.937223     -5.098833      8.788692
  C      -2.997736     -4.599511      8.032386
  C      -4.137683     -3.934026      8.707505
  O      -4.353476     -3.885748      9.900929
  C      -5.074745     -3.166322      7.756313
  O      -4.890205     -2.056245      7.355158
  Br     -6.741558     -4.161081      7.409547
  N      -3.076632     -4.638630      6.692267
  H      -3.355311     -2.907590     -0.871713
  H      -1.925854     -0.856285     -0.715357
  H      -0.976662     -0.182225      1.498174
  H      -6.886259     -7.362793      5.576753
  H      -9.300111     -6.790648      5.709808
  H     -10.204067     -4.921521      4.251850
  H      -0.075370     -6.122421      6.155487
  H      -0.001871     -6.051691      8.604022
  H      -1.956944     -5.033983      9.875685
  N      -4.598069     -3.281604      4.149617
  N      -5.258513     -2.242564      4.479076
  H      -5.240263     -1.914315      5.453169
  H      -5.896806     -1.825793      3.787550
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.798244711303
  N      -3.947881     -4.417131      1.443290
  C      -3.919924     -5.554636      0.534558
  C      -2.759956     -6.448090      0.976605
  N      -2.891618     -6.700270      2.436885
  C      -3.898182     -7.762183      2.698356
  C      -4.614106     -7.467027      4.008514
  N      -5.096435     -6.084008      3.928592
  Mo     -3.745423     -4.685278      3.481535
  N      -2.187892     -5.227075      4.632542
  C      -1.101365     -5.721968      3.778853
  C      -1.587440     -6.994093      3.098530
  H      -0.170643     -5.896921      4.330295
  H      -0.869464     -4.952094      3.025526
  H      -1.749317     -7.770471      3.858698
  H      -0.858907     -7.379878      2.368693
  H      -5.442399     -8.177904      4.138564
  H      -3.929909     -7.579512      4.866012
  H      -4.637735     -7.738686      1.887979
  H      -3.422360     -8.756028      2.702171
  H      -3.776060     -5.231237     -0.508050
  H      -4.884965     -6.077750      0.584289
  H      -1.813248     -5.912696      0.812351
  H      -2.717954     -7.397885      0.416863
  C      -3.093110     -3.366407      1.241421
  C      -2.881197     -2.612160      0.068800
  C      -2.103723     -1.468432      0.170539
  C      -1.564848     -1.090921      1.411357
  C      -1.766736     -1.920813      2.513021
  C      -1.155435     -1.624640      3.831330
  O      -0.975640     -2.433703      4.722122
  C      -0.726442     -0.173091      4.088823
  O       0.357306      0.297897      3.973418
  Br     -2.289321      0.819331      4.805165
  N      -2.474185     -3.066372      2.409366
  C      -6.460384     -5.847011      4.067692
  C      -7.295732     -6.575661      4.946721
  C      -8.645267     -6.247952      5.030837
  C      -9.156099     -5.217161      4.238682
  C      -8.260183     -4.578314      3.378294
  C      -8.704098     -3.551795      2.405724
  O      -9.778687     -2.996454      2.354367
  C      -7.655787     -3.267892      1.293057
  O      -7.455409     -3.920854      0.326248
  Br     -6.829270     -1.436138      1.517151
  N      -6.956987     -4.876389      3.284539
  C      -2.050574     -5.179088      6.008570
  C      -0.917396     -5.691101      6.695856
  C      -0.873388     -5.649342      8.082078
  C      -1.938054     -5.090748      8.789140
  C      -2.998008     -4.591669      8.031760
  C      -4.136484     -3.921404      8.703924
  O      -4.352204     -3.866078      9.896998
  C      -5.074921     -3.161102      7.748194
  O      -4.894256     -2.052471      7.341532
  Br     -6.740283     -4.162712      7.409449
  N      -3.076486     -4.634199      6.691530
  H      -3.362763     -2.894652     -0.866739
  H      -1.934428     -0.842848     -0.706509
  H      -0.974322     -0.179973      1.505637
  H      -6.879373     -7.358344      5.580248
  H      -9.295048     -6.790205      5.718815
  H     -10.206163     -4.927110      4.257316
  H      -0.077464     -6.125209      6.158683
  H      -0.004153     -6.046758      8.607646
  H      -1.957703     -5.023085      9.875953
  N      -4.595186     -3.279616      4.142715
  N      -5.254968     -2.238521      4.467399
  H      -5.235460     -1.905411      5.439867
  H      -5.895527     -1.825704      3.775552
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.798266954373
  N      -3.945609     -4.418140      1.441632
  C      -3.918817     -5.555060      0.532528
  C      -2.759679     -6.449991      0.974636
  N      -2.891287     -6.702498      2.434688
  C      -3.898415     -7.763672      2.696691
  C      -4.613684     -7.468260      4.006826
  N      -5.094475     -6.085066      3.927156
  Mo     -3.743814     -4.685820      3.479918
  N      -2.187496     -5.229948      4.631706
  C      -1.100760     -5.726153      3.779046
  C      -1.587156     -6.996740      3.096285
  H      -0.171294     -5.904108      4.331797
  H      -0.866004     -4.955221      3.027703
  H      -1.748332     -7.774936      3.854744
  H      -0.858245     -7.380750      2.365878
  H      -5.442886     -8.178174      4.137152
  H      -3.930125     -7.580923      4.864844
  H      -4.637288     -7.740163      1.885716
  H      -3.423076     -8.757807      2.701129
  H      -3.774842     -5.231914     -0.510133
  H      -4.884499     -6.077163      0.582518
  H      -1.812426     -5.915335      0.810958
  H      -2.718791     -7.399561      0.414379
  C      -3.091176     -3.366915      1.241116
  C      -2.882886     -2.607577      0.071212
  C      -2.107478     -1.462525      0.174824
  C      -1.566709     -1.088125      1.415505
  C      -1.764703     -1.923172      2.514080
  C      -1.149143     -1.632152      3.831737
  O      -0.955697     -2.447683      4.713874
  C      -0.736693     -0.177941      4.100883
  O       0.340516      0.307827      3.986554
  Br     -2.311005      0.786548      4.831285
  N      -2.470156     -3.069602      2.408375
  C      -6.458641     -5.846636      4.068685
  C      -7.291638     -6.572844      4.952164
  C      -8.641386     -6.246497      5.036263
  C      -9.154487     -5.219581      4.240896
  C      -8.260374     -4.581939      3.378209
  C      -8.705731     -3.556627      2.405024
  O      -9.782465     -3.005248      2.352855
  C      -7.658792     -3.267440      1.293262
  O      -7.452270     -3.920266      0.327576
  Br     -6.845452     -1.430393      1.515714
  N      -6.956428     -4.878300      3.284181
  C      -2.050997     -5.180937      6.007912
  C      -0.920988     -5.697697      6.696927
  C      -0.878349     -5.653546      8.083074
  C      -1.940318     -5.087993      8.788171
  C      -2.997590     -4.585043      8.029667
  C      -4.132626     -3.907704      8.699895
  O      -4.347738     -3.846667      9.892940
  C      -5.069925     -3.149451      7.741860
  O      -4.887747     -2.042477      7.331240
  Br     -6.736758     -4.150925      7.407656
  N      -3.075446     -4.630563      6.689169
  H      -3.365563     -2.887923     -0.864468
  H      -1.941651     -0.833539     -0.700496
  H      -0.977935     -0.176318      1.512185
  H      -6.873505     -7.352710      5.588004
  H      -9.289780     -6.786689      5.727220
  H     -10.204964     -4.930986      4.259348
  H      -0.082586     -6.136464      6.161108
  H      -0.011734     -6.054552      8.610293
  H      -1.960149     -5.018202      9.874899
  N      -4.591249     -3.277367      4.137377
  N      -5.250405     -2.234555      4.457456
  H      -5.228802     -1.895458      5.427788
  H      -5.890436     -1.822847      3.764641
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.798284984310
  N      -3.942648     -4.418697      1.439079
  C      -3.916180     -5.555191      0.529717
  C      -2.757547     -6.450917      0.972317
  N      -2.890475     -6.703457      2.432102
  C      -3.898848     -7.763621      2.693630
  C      -4.614163     -7.468749      4.003678
  N      -5.093004     -6.085009      3.926072
  Mo     -3.741566     -4.685973      3.477395
  N      -2.186993     -5.232970      4.630322
  C      -1.099634     -5.730786      3.779644
  C      -1.586848     -6.999148      3.093933
  H      -0.172212     -5.912806      4.334569
  H      -0.860930     -4.958853      3.030593
  H      -1.747700     -7.779534      3.850242
  H      -0.857655     -7.381368      2.362827
  H      -5.444686     -8.177361      4.133021
  H      -3.931401     -7.583170      4.862239
  H      -4.636690     -7.739512      1.881786
  H      -3.424091     -8.758112      2.698298
  H      -3.772064     -5.232178     -0.512960
  H      -4.881983     -6.077107      0.579866
  H      -1.809968     -5.916431      0.809737
  H      -2.716862     -7.400323      0.411730
  C      -3.088385     -3.367188      1.240469
  C      -2.884650     -2.600791      0.074373
  C      -2.111719     -1.454393      0.180883
  C      -1.568459     -1.084612      1.421912
  C      -1.761573     -1.926356      2.516120
  C      -1.140768     -1.641946      3.833047
  O      -0.930988     -2.465107      4.704221
  C      -0.745162     -0.185477      4.115177
  O       0.324375      0.316355      3.999180
  Br     -2.328901      0.748237      4.865664
  N      -2.464378     -3.073993      2.407028
  C      -6.457214     -5.846104      4.071097
  C      -7.286407     -6.569644      4.960105
  C      -8.636728     -6.246185      5.045285
  C      -9.154128     -5.224550      4.245995
  C      -8.263041     -4.587611      3.380400
  C      -8.709583     -3.563886      2.405975
  O      -9.787743     -3.015104      2.353004
  C      -7.663772     -3.271015      1.294632
  O      -7.452140     -3.924701      0.330599
  Br     -6.863055     -1.428672      1.513206
  N      -6.957825     -4.880360      3.285993
  C      -2.051834     -5.182747      6.006519
  C      -0.926310     -5.706119      6.698079
  C      -0.885532     -5.659119      8.084225
  C      -1.944326     -5.084386      8.786353
  C      -2.997406     -4.576515      8.025365
  C      -4.129118     -3.890750      8.691876
  O      -4.344914     -3.823964      9.884697
  C      -5.062437     -3.132291      7.730280
  O      -4.876744     -2.026465      7.318333
  Br     -6.731810     -4.130307      7.396806
  N      -3.073693     -4.625634      6.684852
  H      -3.369367     -2.877548     -0.861381
  H      -1.949989     -0.820990     -0.691958
  H      -0.981366     -0.172144      1.522130
  H      -6.865874     -7.346060      5.598600
  H      -9.282288     -6.784610      5.740289
  H     -10.205536     -4.939358      4.264504
  H      -0.089876     -6.151247      6.164482
  H      -0.022713     -6.065234      8.613781
  H      -1.964966     -5.011546      9.872869
  N      -4.587868     -3.275149      4.130381
  N      -5.247199     -2.231112      4.445528
  H      -5.224331     -1.886178      5.413663
  H      -5.887136     -1.821258      3.751466
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.798294327924
  N      -3.940708     -4.420367      1.436935
  C      -3.913491     -5.556908      0.527762
  C      -2.755087     -6.452494      0.971432
  N      -2.889609     -6.704695      2.431139
  C      -3.898680     -7.764551      2.691419
  C      -4.614277     -7.470331      4.001344
  N      -5.091559     -6.086035      3.925889
  Mo     -3.739971     -4.686943      3.475607
  N      -2.186086     -5.234812      4.629112
  C      -1.098469     -5.734176      3.779823
  C      -1.586574     -7.001763      3.093517
  H      -0.172230     -5.917997      4.336188
  H      -0.857720     -4.962511      3.031135
  H      -1.748138     -7.782531      3.849268
  H      -0.857433     -7.384116      2.362405
  H      -5.445926     -8.177926      4.129112
  H      -3.931920     -7.587341      4.859966
  H      -4.636070     -7.739929      1.879230
  H      -3.424228     -8.759165      2.695764
  H      -3.768631     -5.233884     -0.514817
  H      -4.879126     -6.079147      0.577327
  H      -1.807526     -5.917746      0.809705
  H      -2.713623     -7.402002      0.411086
  C      -3.087268     -3.368287      1.239134
  C      -2.886201     -2.597546      0.075342
  C      -2.115998     -1.449671      0.184390
  C      -1.572363     -1.082249      1.426224
  C      -1.762205     -1.928058      2.517750
  C      -1.139369     -1.646719      3.834579
  O      -0.920587     -2.473462      4.700050
  C      -0.753714     -0.188693      4.123139
  O       0.311064      0.322770      4.005755
  Br     -2.342204      0.727945      4.884945
  N      -2.462266     -3.077099      2.405781
  C      -6.455370     -5.846094      4.072284
  C      -7.283457     -6.568492      4.963287
  C      -8.633801     -6.245392      5.049068
  C      -9.152079     -5.224759      4.248995
  C      -8.261977     -4.587958      3.382569
  C      -8.709102     -3.563608      2.408927
  O      -9.787470     -3.015060      2.356915
  C      -7.665633     -3.270566      1.295448
  O      -7.454521     -3.925477      0.332130
  Br     -6.868479     -1.426461      1.510426
  N      -6.956515     -4.880356      3.287032
  C      -2.052069     -5.183789      6.005469
  C      -0.929557     -5.711438      6.698672
  C      -0.889247     -5.662308      8.084780
  C      -1.945866     -5.081404      8.785270
  C      -2.996539     -4.570998      8.022734
  C      -4.126542     -3.881041      8.687941
  O      -4.341041     -3.810721      9.880911
  C      -5.059185     -3.122650      7.725638
  O      -4.871168     -2.018126      7.311263
  Br     -6.730018     -4.118345      7.393815
  N      -3.072265     -4.622410      6.682284
  H      -3.371394     -2.872374     -0.860767
  H      -1.956596     -0.813529     -0.686873
  H      -0.987031     -0.168944      1.528947
  H      -6.862552     -7.343887      5.602811
  H      -9.278559     -6.782951      5.745479
  H     -10.203690     -4.940387      4.267875
  H      -0.094630     -6.161209      6.166497
  H      -0.028778     -6.071689      8.615621
  H      -1.966722     -5.006281      9.871638
  N      -4.586241     -3.274856      4.125953
  N      -5.246178     -2.230521      4.438307
  H      -5.222426     -1.881592      5.404912
  H      -5.884141     -1.820994      3.742242
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.798303939117
  N      -3.938347     -4.422090      1.434284
  C      -3.909979     -5.558921      0.525508
  C      -2.752131     -6.454261      0.970733
  N      -2.888543     -6.705651      2.430539
  C      -3.898743     -7.764779      2.689864
  C      -4.614611     -7.470728      3.999789
  N      -5.090936     -6.085965      3.926226
  Mo     -3.738341     -4.687498      3.473615
  N      -2.184929     -5.236127      4.627443
  C      -1.097028     -5.737089      3.779734
  C      -1.586298     -7.004339      3.093676
  H      -0.171972     -5.922237      4.337575
  H      -0.854436     -4.966314      3.030734
  H      -1.749169     -7.784786      3.849470
  H      -0.857337     -7.387690      2.362894
  H      -5.447061     -8.177598      4.126144
  H      -3.932165     -7.590272      4.858052
  H      -4.636125     -7.739522      1.877701
  H      -3.424926     -8.759661      2.693901
  H      -3.763935     -5.235774     -0.516881
  H      -4.875414     -6.081507      0.574077
  H      -1.804456     -5.919579      0.809683
  H      -2.709905     -7.404143      0.411121
  C      -3.085903     -3.369332      1.237445
  C      -2.886903     -2.594364      0.076034
  C      -2.119529     -1.445077      0.188439
  C      -1.576243     -1.080160      1.431494
  C      -1.763375     -1.929675      2.520454
  C      -1.139703     -1.650972      3.837517
  O      -0.917180     -2.479891      4.699733
  C      -0.757560     -0.192626      4.129524
  O       0.304638      0.323487      4.009135
  Br     -2.345630      0.716005      4.901804
  N      -2.460570     -3.080196      2.404758
  C      -6.454196     -5.845922      4.073828
  C      -7.281641     -6.568994      4.964867
  C      -8.632156     -6.246759      5.051554
  C      -9.151313     -5.225811      4.252272
  C      -8.261855     -4.587543      3.386314
  C      -8.709662     -3.562082      2.414111
  O      -9.787128     -3.011499      2.364719
  C      -7.668733     -3.271025      1.297450
  O      -7.460555     -3.928325      0.335123
  Br     -6.872061     -1.426070      1.506292
  N      -6.956230     -4.878972      3.290055
  C      -2.051879     -5.183966      6.003801
  C      -0.931716     -5.714551      6.698515
  C      -0.891711     -5.663268      8.084598
  C      -1.947030     -5.077658      8.783526
  C      -2.995720     -4.565881      8.019196
  C      -4.125408     -3.873475      8.682735
  O      -4.339303     -3.800833      9.875676
  C      -5.057033     -3.114744      7.719486
  O      -4.866809     -2.010903      7.304318
  Br     -6.728919     -4.107524      7.387238
  N      -3.070518     -4.619004      6.678940
  H      -3.371933     -2.867273     -0.860739
  H      -1.961932     -0.806102     -0.681027
  H      -0.992732     -0.166010      1.536997
  H      -6.860553     -7.344527      5.604118
  H      -9.276229     -6.785139      5.747928
  H     -10.203255     -4.942730      4.271630
  H      -0.098043     -6.168418      6.167782
  H      -0.033031     -6.074815      8.616618
  H      -1.968345     -5.000419      9.869710
  N      -4.585838     -3.274738      4.121060
  N      -5.246560     -2.230749      4.432297
  H      -5.221086     -1.879001      5.397803
  H      -5.883171     -1.821044      3.734931
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.798308631927
  N      -3.936103     -4.424253      1.431831
  C      -3.906303     -5.561157      0.523164
  C      -2.749365     -6.456468      0.970282
  N      -2.887507     -6.707180      2.430157
  C      -3.898602     -7.765655      2.688683
  C      -4.614541     -7.471398      3.998616
  N      -5.090352     -6.086377      3.925351
  Mo     -3.736839     -4.688962      3.471761
  N      -2.184059     -5.237625      4.626353
  C      -1.095996     -5.739588      3.779585
  C      -1.586024     -7.007139      3.094400
  H      -0.171286     -5.924351      4.338086
  H      -0.853064     -4.969728      3.029754
  H      -1.750769     -7.786505      3.850882
  H      -0.857148     -7.392198      2.364450
  H      -5.447299     -8.177992      4.124361
  H      -3.931930     -7.592000      4.856580
  H      -4.636119     -7.739568      1.876650
  H      -3.425589     -8.760889      2.692376
  H      -3.758183     -5.237715     -0.518861
  H      -4.871866     -6.083682      0.569797
  H      -1.801358     -5.922157      0.810065
  H      -2.706560     -7.406704      0.411324
  C      -3.084774     -3.370431      1.235628
  C      -2.887584     -2.591904      0.076255
  C      -2.122911     -1.441161      0.191641
  C      -1.580245     -1.078118      1.435421
  C      -1.764838     -1.930637      2.522399
  C      -1.141180     -1.653663      3.839753
  O      -0.916234     -2.483965      4.699914
  C      -0.762227     -0.195104      4.134674
  O       0.297991      0.324652      4.012341
  Br     -2.350222      0.707358      4.914362
  N      -2.459427     -3.082593      2.403658
  C      -6.453076     -5.845756      4.073748
  C      -7.280430     -6.569710      4.964324
  C      -8.630623     -6.246717      5.052887
  C      -9.149554     -5.224007      4.255714
  C      -8.260385     -4.585251      3.389577
  C      -8.709802     -3.559026      2.418976
  O      -9.786329     -3.006370      2.373112
  C      -7.671934     -3.270728      1.298485
  O      -7.468025     -3.930102      0.336683
  Br     -6.872131     -1.426262      1.501633
  N      -6.955246     -4.877439      3.291194
  C      -2.051886     -5.184637      6.002843
  C      -0.933354     -5.717122      6.698634
  C      -0.893277     -5.663665      8.084631
  C      -1.947419     -5.074392      8.782530
  C      -2.995028     -4.561974      8.017140
  C      -4.124035     -3.867197      8.679710
  O      -4.336883     -3.791757      9.872591
  C      -5.055802     -3.109765      7.715510
  O      -4.864932     -2.006843      7.298087
  Br     -6.727927     -4.102032      7.384771
  N      -3.069614     -4.616597      6.676993
  H      -3.372172     -2.863385     -0.861159
  H      -1.967150     -0.799541     -0.676201
  H      -0.998775     -0.162891      1.542937
  H      -6.859223     -7.346413      5.602065
  H      -9.274521     -6.785807      5.748853
  H     -10.201216     -4.940028      4.276705
  H      -0.101099     -6.174745      6.168862
  H      -0.035692     -6.076470      8.617424
  H      -1.968672     -4.995226      9.868564
  N      -4.585330     -3.275751      4.117432
  N      -5.246773     -2.231985      4.427630
  H      -5.220416     -1.878553      5.392530
  H      -5.881791     -1.822100      3.728832
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.798312089699
  N      -3.934720     -4.425738      1.429954
  C      -3.904033     -5.563016      0.521707
  C      -2.748079     -6.458514      0.970429
  N      -2.887102     -6.708025      2.430461
  C      -3.898799     -7.765786      2.689605
  C      -4.614220     -7.470755      3.999801
  N      -5.090509     -6.085922      3.925687
  Mo     -3.736664     -4.689070      3.470644
  N      -2.183783     -5.237207      4.625336
  C      -1.095745     -5.739596      3.778859
  C      -1.585996     -7.008114      3.095445
  H      -0.170707     -5.922907      4.337256
  H      -0.853597     -4.970711      3.027771
  H      -1.751936     -7.785888      3.853291
  H      -0.857263     -7.395071      2.366383
  H      -5.446497     -8.177760      4.126273
  H      -3.931044     -7.590564      4.857383
  H      -4.636787     -7.739307      1.877985
  H      -3.426467     -8.761352      2.693303
  H      -3.754233     -5.239763     -0.520148
  H      -4.869923     -6.085080      0.566951
  H      -1.799605     -5.924989      0.810364
  H      -2.705377     -7.409302      0.412399
  C      -3.083701     -3.371538      1.234109
  C      -2.885767     -2.592652      0.075197
  C      -2.122370     -1.441162      0.192067
  C      -1.581667     -1.077920      1.436498
  C      -1.766644     -1.930684      2.523338
  C      -1.146084     -1.652550      3.841714
  O      -0.925638     -2.481374      4.704479
  C      -0.763983     -0.194511      4.134676
  O       0.297452      0.322506      4.010833
  Br     -2.348884      0.712969      4.914571
  N      -2.459968     -3.083340      2.403009
  C      -6.453047     -5.845376      4.074088
  C      -7.281296     -6.571174      4.962406
  C      -8.631318     -6.247618      5.051544
  C      -9.149414     -5.222687      4.256693
  C      -8.259506     -4.582717      3.391936
  C      -8.709249     -3.555153      2.422923
  O      -9.784833     -3.000550      2.379563
  C      -7.672600     -3.268706      1.300644
  O      -7.471021     -3.929651      0.339408
  Br     -6.869837     -1.425051      1.499885
  N      -6.954710     -4.875325      3.293350
  C      -2.051640     -5.184181      6.001773
  C      -0.932737     -5.716152      6.697309
  C      -0.892410     -5.662635      8.083271
  C      -1.946810     -5.074078      8.781364
  C      -2.994784     -4.562171      8.016113
  C      -4.124237     -3.868214      8.678964
  O      -4.337044     -3.793181      9.871783
  C      -5.056592     -3.111535      7.714745
  O      -4.865962     -2.008667      7.296858
  Br     -6.728472     -4.103921      7.384645
  N      -3.069404     -4.616235      6.675940
  H      -3.368502     -2.864589     -0.863047
  H      -1.966182     -0.799067     -0.675349
  H      -1.001419     -0.161988      1.544651
  H      -6.860594     -7.349768      5.598151
  H      -9.275779     -6.788219      5.745811
  H     -10.200834     -4.937881      4.278277
  H      -0.100688     -6.173985      6.167407
  H      -0.034446     -6.074900      8.615881
  H      -1.968008     -4.995100      9.867406
  N      -4.585988     -3.275950      4.115677
  N      -5.247411     -2.232598      4.427165
  H      -5.219734     -1.879788      5.392321
  H      -5.882180     -1.821599      3.728749
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670645-Nkfh/orca E -13946.798314021620
  N      -3.933147     -4.427230      1.428092
  C      -3.901460     -5.564436      0.519778
  C      -2.746339     -6.460254      0.970018
  N      -2.886434     -6.709331      2.430014
  C      -3.898615     -7.766560      2.689143
  C      -4.613862     -7.471130      3.999348
  N      -5.090121     -6.086314      3.924408
  Mo     -3.736064     -4.690063      3.469163
  N      -2.183790     -5.237720      4.624752
  C      -1.095648     -5.740365      3.778497
  C      -1.585802     -7.009480      3.096062
  H      -0.170273     -5.922377      4.336757
  H      -0.854172     -4.971854      3.026792
  H      -1.752922     -7.786109      3.854828
  H      -0.856917     -7.397866      2.367933
  H      -5.445909     -8.178322      4.126254
  H      -3.930713     -7.590113      4.857045
  H      -4.636546     -7.739435      1.877475
  H      -3.426907     -8.762446      2.692816
  H      -3.749817     -5.241175     -0.521818
  H      -4.867676     -6.086111      0.563326
  H      -1.797462     -5.927208      0.810675
  H      -2.703556     -7.411234      0.412299
  C      -3.082636     -3.372317      1.232751
  C      -2.885360     -2.591574      0.074998
  C      -2.123408     -1.439213      0.193231
  C      -1.583377     -1.076639      1.437862
  C      -1.767336     -1.930922      2.523718
  C      -1.147673     -1.653305      3.842493
  O      -0.925953     -2.482757      4.704408
  C      -0.768240     -0.195115      4.137680
  O       0.292121      0.323974      4.013100
  Br     -2.353626      0.707850      4.921635
  N      -2.459267     -3.084341      2.402034
  C      -6.452577     -5.845211      4.073723
  C      -7.280473     -6.571139      4.962292
  C      -8.630074     -6.246513      5.053331
  C      -9.148175     -5.220644      4.259785
  C      -8.258686     -4.581301      3.394026
  C      -8.709471     -3.553505      2.425718
  O      -9.784482     -2.997685      2.384722
  C      -7.674455     -3.268538      1.301527
  O      -7.475108     -3.930348      0.340417
  Br     -6.869227     -1.425511      1.497441
  N      -6.954269     -4.874748      3.293666
  C      -2.052132     -5.184784      6.001280
  C      -0.933915     -5.717752      6.697166
  C      -0.893783     -5.663476      8.083102
  C      -1.947543     -5.073419      8.780786
  C      -2.995079     -4.560893      8.015319
  C      -4.123761     -3.865246      8.677598
  O      -4.336770     -3.788771      9.870264
  C      -5.055455     -3.109320      7.712237
  O      -4.864820     -2.006680      7.293666
  Br     -6.727362     -4.102022      7.382579
  N      -3.069690     -4.615469      6.675130
  H      -3.367439     -2.863057     -0.863726
  H      -1.968101     -0.795827     -0.673401
  H      -1.004379     -0.160015      1.546829
  H      -6.859415     -7.350585      5.596734
  H      -9.274208     -6.787105      5.747916
  H     -10.199187     -4.934462      4.282931
  H      -0.102661     -6.177229      6.167482
  H      -0.036310     -6.076401      8.616010
  H      -1.968671     -4.993848      9.866788
  N      -4.585446     -3.276667      4.113760
  N      -5.246887     -2.233219      4.424931
  H      -5.218938     -1.880296      5.390088
  H      -5.881169     -1.821924      3.726254
